LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (4.22839 2.44126 115.61) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63785 4.88252 5.97984 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, 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 -520.92192 -520.92192 5889.5969 61.59859 61.59859 17545.594 -520.92192 0 100 -521.69855 -521.69855 -59.630533 -102.81425 -102.8141 26.736745 -521.69855 0 200 -521.7053 -521.7053 3.0223258 50.172743 -106.83977 65.734009 -521.7053 0 300 -521.70584 -521.70584 -46.991891 -46.338317 -96.522255 1.8848993 -521.70584 0 400 -521.70595 -521.70595 9.3865887 13.143168 -3.3940294 18.410627 -521.70595 0 500 -521.70595 -521.70595 -0.75206554 -10.645831 3.0584553 5.3311791 -521.70595 0 600 -521.70595 -521.70595 -0.0066622376 -0.0047140672 -0.0075592163 -0.0077134293 -521.70595 0 700 -521.70595 -521.70595 -0.0085395618 -0.01446559 -0.0064040756 -0.0047490204 -521.70595 0 800 -521.91447 -521.91447 -4806.3611 -3626.1187 -4109.1889 -6683.7756 -521.91447 0 900 -522.00758 -522.00758 -656.68844 -216.36906 -1923.582 169.88578 -522.00758 0 1000 -522.03493 -522.03493 -715.61789 -664.21782 -1058.736 -423.89986 -522.03493 0 1100 -522.04474 -522.04474 -67.194433 -94.115541 -40.85123 -66.616528 -522.04474 0 1200 -522.05357 -522.05357 -40.535522 -54.028796 -43.614852 -23.962918 -522.05357 0 1300 -522.06804 -522.06804 41.12063 23.654122 92.225131 7.4826355 -522.06804 0 1400 -522.07016 -522.07016 -41.151622 -46.302565 -73.477748 -3.6745518 -522.07016 0 1500 -522.07083 -522.07083 -141.62443 -71.506133 -241.39228 -111.97489 -522.07083 0 1600 -522.07131 -522.07131 1.49505 -19.205799 11.063539 12.62741 -522.07131 0 1700 -522.07152 -522.07152 -12.952209 -16.31654 -4.2473509 -18.292737 -522.07152 0 1800 -522.072 -522.072 -0.42711755 -0.78588467 0.040931294 -0.53639929 -522.072 0 1900 -522.072 -522.072 0.98420678 2.18354 1.2021519 -0.43307164 -522.072 0 2000 -522.07201 -522.07201 -1.4673232 -1.9593638 -0.71777426 -1.7248316 -522.07201 0 2100 -522.07201 -522.07201 -2.0999848 -2.6386355 -0.94840008 -2.7129189 -522.07201 0 2200 -522.07201 -522.07201 -6.4346498 -0.78631683 -9.286417 -9.2312155 -522.07201 0 2300 -522.07201 -522.07201 -0.7233668 0.0015649099 -1.5746774 -0.59698793 -522.07201 0 2400 -522.07201 -522.07201 -1.4851029 -1.9666941 0.15730191 -2.6459166 -522.07201 0 2500 -522.07201 -522.07201 2.1228273 1.1995782 3.0101966 2.158707 -522.07201 0 2600 -522.07201 -522.07201 -0.85172361 0.64576876 -0.053968842 -3.1469707 -522.07201 0 2700 -522.07201 -522.07201 -0.0013089237 -0.030185763 0.060757584 -0.034498592 -522.07201 0 2800 -522.07201 -522.07201 0.013876867 0.018392942 0.01608309 0.0071545694 -522.07201 0 2900 -522.07201 -522.07201 -5.0243715e-06 -5.6622122e-05 3.1600028e-05 9.9489794e-06 -522.07201 0 2966 -522.07201 -522.07201 -3.3707304e-06 -6.0867858e-06 -2.4785288e-06 -1.5468767e-06 -522.07201 0 Loop time of 3.46726 on 1 procs for 2966 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 = -520.921921317 -522.072010496 -522.072010496 Force two-norm initial, final = 14.6151 1.62447e-08 Force max component initial, final = 13.069 4.53656e-09 Final line search alpha, max atom move = 1 4.53656e-09 Iterations, force evaluations = 2966 5931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5898 | 2.5898 | 2.5898 | 0.0 | 74.69 Neigh | 0.47242 | 0.47242 | 0.47242 | 0.0 | 13.63 Comm | 0.12247 | 0.12247 | 0.12247 | 0.0 | 3.53 Output | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2819 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 961 Dangerous builds = 612 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2966 -521.80423 -521.80423 2250.2286 2828.464 181.36551 3740.8562 -521.80423 0 3000 -521.82687 -521.82687 -32.433674 -41.174396 -68.880632 12.754004 -521.82687 0 3100 -521.82983 -521.82983 -20.213033 -32.332086 -10.069554 -18.237459 -521.82983 0 3200 -521.82994 -521.82994 -8.5577338 0.78613417 -1.737226 -24.72211 -521.82994 0 3300 -521.82998 -521.82998 -0.022815058 2.1044546 1.2881632 -3.461063 -521.82998 0 3400 -521.82999 -521.82999 1.0509976 2.2515611 1.021578 -0.12014627 -521.82999 0 3500 -521.82999 -521.82999 0.80831653 1.1248685 0.59360432 0.70647673 -521.82999 0 3600 -521.82999 -521.82999 0.42697188 0.41226168 0.57330536 0.2953486 -521.82999 0 3700 -521.82999 -521.82999 0.30347084 0.45052521 0.32700499 0.13288234 -521.82999 0 3800 -521.82999 -521.82999 -0.7217355 -1.1829299 -1.0718041 0.089527424 -521.82999 0 3900 -521.82999 -521.82999 -0.26290772 -0.26523707 -0.39390489 -0.12958121 -521.82999 0 4000 -521.82999 -521.82999 -0.50646161 -0.18888356 -0.51414953 -0.81635174 -521.82999 0 4100 -521.82999 -521.82999 0.40363402 0.23219464 0.52147463 0.45723278 -521.82999 0 4200 -521.82999 -521.82999 0.98613354 1.3094027 1.1170259 0.53197196 -521.82999 0 4300 -521.82999 -521.82999 0.22678702 0.3138221 0.62396352 -0.25742457 -521.82999 0 4400 -521.82999 -521.82999 0.27738696 0.25608097 0.27884341 0.29723649 -521.82999 0 4500 -521.82999 -521.82999 -0.27104903 -0.31791486 -0.23191682 -0.26331542 -521.82999 0 4545 -521.82999 -521.82999 0.06384503 0.066293096 0.070263698 0.054978296 -521.82999 0 Loop time of 1.66307 on 1 procs for 1579 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 = -521.80423456 -521.829989091 -521.829989091 Force two-norm initial, final = 3.53255 8.55923e-05 Force max component initial, final = 2.78692 5.24182e-05 Final line search alpha, max atom move = 1 5.24182e-05 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 81.11 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 7.07 Comm | 0.05263 | 0.05263 | 0.05263 | 0.0 | 3.16 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1436 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 238 Dangerous builds = 154 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4545 -521.82999 -521.82999 0.06384503 0.066293096 0.070263698 0.054978296 -521.82999 0 4600 -521.82999 -521.82999 0.00026425886 0.00053247939 0.00033195855 -7.1661347e-05 -521.82999 0 4700 -521.82999 -521.82999 -2.433191e-07 -2.7572897e-07 -3.7355262e-07 -8.0675703e-08 -521.82999 0 4799 -521.82999 -521.82999 -4.5547957e-09 -5.0463901e-09 -4.462376e-09 -4.155621e-09 -521.82999 0 Loop time of 0.256706 on 1 procs for 254 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 = -521.829989091 -521.829989091 -521.829989091 Force two-norm initial, final = 8.37631e-05 8.62466e-12 Force max component initial, final = 5.23874e-05 3.7625e-12 Final line search alpha, max atom move = 1 3.7625e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22584 | 0.22584 | 0.22584 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070658 | 0.0070658 | 0.0070658 | 0.0 | 2.75 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.10 Other | | 0.02351 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -521.80332 -521.80332 192.08752 300.03941 -40.457232 316.68039 -521.80332 0 4800 -521.80333 -521.80333 -131.85519 -67.006646 -277.88911 -50.669816 -521.80333 0 4900 -521.80358 -521.80358 -0.62005837 -1.7379394 3.8312767 -3.9535125 -521.80358 0 5000 -521.80358 -521.80358 -0.42808012 -0.44442497 -0.44664127 -0.39317412 -521.80358 0 5100 -521.80358 -521.80358 -0.0012757207 -0.2340123 0.04350088 0.18668426 -521.80358 0 5200 -521.80358 -521.80358 -0.01056931 -0.011989912 -0.0069555582 -0.012762459 -521.80358 0 5214 -521.80358 -521.80358 -0.0037737403 -0.0030697031 -0.0037833927 -0.0044681251 -521.80358 0 Loop time of 0.472346 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.803319199 -521.803582412 -521.803582412 Force two-norm initial, final = 0.333339 4.93276e-06 Force max component initial, final = 0.236111 3.33131e-06 Final line search alpha, max atom move = 1 3.33131e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 81.50 Neigh | 0.031228 | 0.031228 | 0.031228 | 0.0 | 6.61 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 3.18 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.09 Other | | 0.04067 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 5214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5214 -521.73188 -521.73188 557.62532 500.04209 266.64855 906.18534 -521.73188 0 5300 -521.73334 -521.73334 3.8497762 6.4718593 1.6065035 3.4709659 -521.73334 0 5400 -521.73335 -521.73335 -0.060675456 -0.12382093 0.20390853 -0.26211396 -521.73335 0 5500 -521.73335 -521.73335 -0.31858917 -0.55737001 -0.64630043 0.24790292 -521.73335 0 5600 -521.73335 -521.73335 -0.001618975 -0.0011277214 -0.0016016722 -0.0021275313 -521.73335 0 5700 -521.73335 -521.73335 -9.4873609e-07 -1.28459e-06 -6.5056577e-08 -1.4965617e-06 -521.73335 0 5727 -521.73335 -521.73335 4.4616624e-07 1.588797e-07 5.8238356e-07 5.9723545e-07 -521.73335 0 Loop time of 0.577197 on 1 procs for 513 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 = -521.731880262 -521.733348945 -521.733348945 Force two-norm initial, final = 0.811805 6.41243e-10 Force max component initial, final = 0.67567 4.45298e-10 Final line search alpha, max atom move = 1 4.45298e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47297 | 0.47297 | 0.47297 | 0.0 | 81.94 Neigh | 0.037446 | 0.037446 | 0.037446 | 0.0 | 6.49 Comm | 0.017681 | 0.017681 | 0.017681 | 0.0 | 3.06 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.04845 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 5727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -521.63686 -521.63686 910.89603 699.16141 626.12671 1407.4 -521.63686 0 5800 -521.64022 -521.64022 45.426585 95.339593 2.7813248 38.158837 -521.64022 0 5900 -521.64032 -521.64032 1.531389 0.70110427 -2.3660322 6.2590951 -521.64032 0 6000 -521.64032 -521.64032 -0.69656315 -0.018006708 -1.5783317 -0.49335105 -521.64032 0 6100 -521.64032 -521.64032 0.0021644288 -0.018484287 0.0546556 -0.029678026 -521.64032 0 6200 -521.64032 -521.64032 1.0330663e-05 -3.9396813e-05 -1.1092816e-05 8.1481618e-05 -521.64032 0 6300 -521.64032 -521.64032 5.6154172e-06 1.2880025e-06 4.8611504e-06 1.0697099e-05 -521.64032 0 6400 -521.64032 -521.64032 1.7921351e-07 2.1020074e-07 1.2236863e-07 2.0507117e-07 -521.64032 0 6495 -521.64032 -521.64032 2.3566576e-08 -3.3631714e-08 5.2544234e-08 5.1787209e-08 -521.64032 0 Loop time of 0.860472 on 1 procs for 768 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 = -521.636861959 -521.640324896 -521.640324896 Force two-norm initial, final = 1.2808 6.08852e-11 Force max component initial, final = 1.04955 3.91979e-11 Final line search alpha, max atom move = 1 3.91979e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70795 | 0.70795 | 0.70795 | 0.0 | 82.27 Neigh | 0.053151 | 0.053151 | 0.053151 | 0.0 | 6.18 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 3.09 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.07191 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 6495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6495 -521.54242 -521.54242 1164.8386 873.6154 893.74347 1727.157 -521.54242 0 6500 -521.54381 -521.54381 2041.4468 1261.5009 1323.9287 3538.9107 -521.54381 0 6600 -521.5477 -521.5477 2.2641533 6.7004379 -2.8096766 2.9016988 -521.5477 0 6700 -521.54771 -521.54771 -3.4836614 -3.3015666 -2.4351467 -4.7142709 -521.54771 0 6800 -521.54771 -521.54771 -0.078222827 -0.11014632 -0.099883503 -0.024638661 -521.54771 0 6900 -521.54771 -521.54771 0.011039922 0.0098145268 0.010398793 0.012906445 -521.54771 0 6912 -521.54771 -521.54771 0.00075062266 0.00070039028 0.00083655871 0.00071491899 -521.54771 0 Loop time of 0.486724 on 1 procs for 417 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 = -521.542424472 -521.547714942 -521.547714942 Force two-norm initial, final = 1.61014 1.0103e-06 Force max component initial, final = 1.2884 6.24327e-07 Final line search alpha, max atom move = 1 6.24327e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38264 | 0.38264 | 0.38264 | 0.0 | 78.61 Neigh | 0.049052 | 0.049052 | 0.049052 | 0.0 | 10.08 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 3.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.08 Other | | 0.03894 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6912 -521.46519 -521.46519 1154.1635 824.82711 940.26709 1697.3962 -521.46519 0 7000 -521.47047 -521.47047 0.65798293 3.2694103 0.83890619 -2.1343677 -521.47047 0 7100 -521.4705 -521.4705 1.3759558 2.1310931 0.7740526 1.2227216 -521.4705 0 7200 -521.47051 -521.47051 0.7334917 0.68917724 1.2485634 0.26273446 -521.47051 0 7300 -521.47051 -521.47051 1.1331668 1.4002229 1.1851545 0.81412293 -521.47051 0 7400 -521.47051 -521.47051 0.68606257 0.29353345 0.39735386 1.3673004 -521.47051 0 7500 -521.47051 -521.47051 0.21771527 0.064616748 0.38345011 0.20507896 -521.47051 0 7600 -521.47051 -521.47051 0.35919658 0.49732 0.4128923 0.16737742 -521.47051 0 7700 -521.47051 -521.47051 -0.0024932125 0.077063993 -0.0021826581 -0.082360972 -521.47051 0 7800 -521.47051 -521.47051 -5.4087443e-07 -8.80091e-07 2.1086148e-07 -9.5339378e-07 -521.47051 0 7898 -521.47051 -521.47051 -5.2099881e-08 -7.4227278e-08 -3.681105e-08 -4.5261316e-08 -521.47051 0 Loop time of 1.09467 on 1 procs for 986 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 = -521.465191309 -521.470505522 -521.470505522 Force two-norm initial, final = 1.59095 2.28947e-10 Force max component initial, final = 1.26676 5.54203e-11 Final line search alpha, max atom move = 1 5.54203e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92374 | 0.92374 | 0.92374 | 0.0 | 84.39 Neigh | 0.045592 | 0.045592 | 0.045592 | 0.0 | 4.16 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 2.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.08 Other | | 0.09266 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 7898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7898 -521.40778 -521.40778 885.45893 525.92228 797.00479 1333.4497 -521.40778 0 7900 -521.40792 -521.40792 -127.47838 -43.685589 -115.81854 -222.93101 -521.40792 0 8000 -521.41123 -521.41123 0.87768047 -27.521743 30.877031 -0.72224636 -521.41123 0 8100 -521.41125 -521.41125 -0.67278469 0.23192778 -1.8457912 -0.40449067 -521.41125 0 8200 -521.41125 -521.41125 -0.0016945663 0.030844852 -0.028858493 -0.0070700581 -521.41125 0 8300 -521.41125 -521.41125 0.004540013 0.004457122 0.0045436572 0.0046192599 -521.41125 0 8400 -521.41125 -521.41125 9.9922878e-07 -2.2774048e-07 9.3669397e-07 2.2887328e-06 -521.41125 0 8452 -521.41125 -521.41125 -2.7648335e-08 -2.6130818e-08 -1.739933e-08 -3.9414857e-08 -521.41125 0 Loop time of 0.626652 on 1 procs for 554 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 = -521.407776372 -521.411252544 -521.411252544 Force two-norm initial, final = 1.23773 4.22745e-11 Force max component initial, final = 0.995621 2.94302e-11 Final line search alpha, max atom move = 1 2.94302e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52059 | 0.52059 | 0.52059 | 0.0 | 83.07 Neigh | 0.033951 | 0.033951 | 0.033951 | 0.0 | 5.42 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 2.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.08 Other | | 0.05275 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 8452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8452 -521.36401 -521.36401 532.58155 158.64074 589.9706 849.1333 -521.36401 0 8500 -521.36542 -521.36542 -7.4060528 20.694413 -28.452566 -14.460005 -521.36542 0 8600 -521.3655 -521.3655 -5.4269418 -4.2042783 -5.5666883 -6.5098587 -521.3655 0 8700 -521.36551 -521.36551 0.75154391 0.98418571 1.8912451 -0.62079907 -521.36551 0 8714 -521.36551 -521.36551 0.17929152 0.1916586 0.17456774 0.17164824 -521.36551 0 Loop time of 0.378678 on 1 procs for 262 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 = -521.364014534 -521.365509161 -521.365509161 Force two-norm initial, final = 0.789459 0.000250067 Force max component initial, final = 0.634255 0.000143206 Final line search alpha, max atom move = 1 0.000143206 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28918 | 0.28918 | 0.28918 | 0.0 | 76.37 Neigh | 0.04571 | 0.04571 | 0.04571 | 0.0 | 12.07 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.09 Other | | 0.0309 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 8714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8714 -521.32855 -521.32855 253.83317 -93.955629 409.45276 446.00237 -521.32855 0 8800 -521.32896 -521.32896 -2.4181759 -2.6141552 -2.1349125 -2.50546 -521.32896 0 8900 -521.32896 -521.32896 -0.80697066 -0.7004618 -1.0458032 -0.67464699 -521.32896 0 9000 -521.32896 -521.32896 -0.16532356 -0.22318562 -0.044915242 -0.22786982 -521.32896 0 9100 -521.32896 -521.32896 -0.23137446 -0.24380949 -0.25240344 -0.19791043 -521.32896 0 9200 -521.32896 -521.32896 -0.0002033912 -0.00041915817 0.00023160819 -0.00042262362 -521.32896 0 9300 -521.32896 -521.32896 -2.73178e-08 8.8752944e-08 -1.155395e-07 -5.5166843e-08 -521.32896 0 9365 -521.32896 -521.32896 1.2505277e-08 9.9843544e-10 1.4015813e-08 2.2501583e-08 -521.32896 0 Loop time of 0.842681 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.328551377 -521.328961301 -521.328961301 Force two-norm initial, final = 0.460981 2.17942e-11 Force max component initial, final = 0.333222 1.68114e-11 Final line search alpha, max atom move = 1 1.68114e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 83.71 Neigh | 0.034471 | 0.034471 | 0.034471 | 0.0 | 4.09 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.07644 | | | 9.07 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: 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 = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9365 -521.30015 -521.30015 105.31224 -168.25104 269.45888 214.72889 -521.30015 0 9400 -521.30021 -521.30021 0.52947729 -4.0766214 3.2573811 2.4076722 -521.30021 0 9500 -521.30022 -521.30022 -0.048353802 0.0059447846 0.0056901439 -0.15669633 -521.30022 0 9600 -521.30022 -521.30022 -0.20435768 -0.36021253 -0.25037457 -0.0024859481 -521.30022 0 9700 -521.30022 -521.30022 -0.10909385 -0.08218759 -0.16149432 -0.083599634 -521.30022 0 9800 -521.30022 -521.30022 -0.16243402 -0.20313773 -0.18662978 -0.097534554 -521.30022 0 9900 -521.30022 -521.30022 -0.0047824478 -0.013249557 0.0015354139 -0.0026332009 -521.30022 0 10000 -521.30022 -521.30022 -0.0016493595 -0.024102021 0.020961554 -0.0018076119 -521.30022 0 10100 -521.30022 -521.30022 0.0059139034 0.0043255439 0.0067901219 0.0066260443 -521.30022 0 10200 -521.30022 -521.30022 1.2467043e-06 9.2287868e-08 3.1724924e-07 3.3305758e-06 -521.30022 0 10299 -521.30022 -521.30022 4.1959156e-08 1.3674026e-07 6.3284867e-08 -7.4147656e-08 -521.30022 0 Loop time of 1.14501 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.300151189 -521.30022152 -521.30022152 Force two-norm initial, final = 0.287175 1.29467e-10 Force max component initial, final = 0.201346 1.0219e-10 Final line search alpha, max atom move = 1 1.0219e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99699 | 0.99699 | 0.99699 | 0.0 | 87.07 Neigh | 0.0062165 | 0.0062165 | 0.0062165 | 0.0 | 0.54 Comm | 0.032554 | 0.032554 | 0.032554 | 0.0 | 2.84 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.09 Other | | 0.108 | | | 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: 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 : 10299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10299 -521.28013 -521.28013 39.060035 -136.5206 113.97801 139.7227 -521.28013 0 10300 -521.28014 -521.28014 -107.08538 -132.70813 -98.97497 -89.57305 -521.28014 0 10400 -521.2802 -521.2802 1.1299633 1.6699335 0.90389073 0.81606574 -521.2802 0 10500 -521.2802 -521.2802 1.8427054 0.50830036 3.8028295 1.2169863 -521.2802 0 10600 -521.2802 -521.2802 0.81206859 0.61263412 0.54059772 1.2829739 -521.2802 0 10700 -521.2802 -521.2802 -0.0031487795 0.63067768 -0.73951783 0.099393813 -521.2802 0 10800 -521.2802 -521.2802 -0.018645615 -0.036863922 -0.017692343 -0.0013805794 -521.2802 0 10900 -521.2802 -521.2802 -0.0073017652 0.018751676 0.0003111199 -0.040968092 -521.2802 0 11000 -521.2802 -521.2802 -0.0031521542 -0.0041387004 -0.00027196308 -0.0050457991 -521.2802 0 11100 -521.2802 -521.2802 -1.2774866e-05 -1.1235549e-05 -1.1452357e-05 -1.5636692e-05 -521.2802 0 11200 -521.2802 -521.2802 -1.5921858e-07 -2.8158463e-07 -2.8342301e-07 8.7351889e-08 -521.2802 0 11291 -521.2802 -521.2802 -9.4319679e-09 1.9096141e-08 -3.1473977e-08 -1.5918068e-08 -521.2802 0 Loop time of 1.22113 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.280134607 -521.280199554 -521.280199554 Force two-norm initial, final = 0.17284 3.09268e-11 Force max component initial, final = 0.104409 2.35187e-11 Final line search alpha, max atom move = 1 2.35187e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 87.29 Neigh | 0.0053468 | 0.0053468 | 0.0053468 | 0.0 | 0.44 Comm | 0.034238 | 0.034238 | 0.034238 | 0.0 | 2.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.09 Other | | 0.1143 | | | 9.36 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 = 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 : 11291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11291 -521.27112 -521.27112 0.45328215 -75.434489 -84.218209 161.01254 -521.27112 0 11300 -521.27131 -521.27131 -111.4253 -185.69275 -52.496928 -96.086219 -521.27131 0 11400 -521.27132 -521.27132 -1.2865483 -1.4002715 -0.48307343 -1.9762999 -521.27132 0 11500 -521.27132 -521.27132 -0.60212755 -0.84819124 -0.7886593 -0.16953213 -521.27132 0 11600 -521.27132 -521.27132 -1.2216634 -0.95830579 -2.3797843 -0.32689993 -521.27132 0 11700 -521.27132 -521.27132 -0.0047492961 0.016457727 -0.019860013 -0.010845602 -521.27132 0 11800 -521.27132 -521.27132 -0.0092966879 -0.0010126944 -0.01194682 -0.014930549 -521.27132 0 11900 -521.27132 -521.27132 -0.00020927179 -0.00016886399 0.00024300474 -0.00070195611 -521.27132 0 12000 -521.27132 -521.27132 -3.189767e-05 -3.2395166e-05 -3.248611e-05 -3.0811733e-05 -521.27132 0 12100 -521.27132 -521.27132 -2.8934211e-08 -3.1123759e-08 -3.2925919e-08 -2.2752956e-08 -521.27132 0 12104 -521.27132 -521.27132 -1.0359981e-08 -1.1318762e-08 -9.6401381e-09 -1.0121041e-08 -521.27132 0 Loop time of 1.00267 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 = -521.27112324 -521.271316366 -521.271316366 Force two-norm initial, final = 0.160436 1.59316e-11 Force max component initial, final = 0.120319 8.45826e-12 Final line search alpha, max atom move = 1 8.45826e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87513 | 0.87513 | 0.87513 | 0.0 | 87.28 Neigh | 0.0041676 | 0.0041676 | 0.0041676 | 0.0 | 0.42 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 2.79 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.09 Other | | 0.09425 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 12104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12104 -521.27587 -521.27587 -44.122678 -37.802405 -293.98104 199.41541 -521.27587 0 12200 -521.27625 -521.27625 -1.7669432 6.6926916 2.3787426 -14.372264 -521.27625 0 12300 -521.27625 -521.27625 0.0032607045 0.010960026 -0.00080962409 -0.00036828874 -521.27625 0 12336 -521.27625 -521.27625 0.00016320534 0.00080592638 -0.0029974558 0.0026811455 -521.27625 0 Loop time of 0.285324 on 1 procs for 232 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 = -521.275867549 -521.276249452 -521.276249452 Force two-norm initial, final = 0.281422 3.17493e-06 Force max component initial, final = 0.219678 2.23997e-06 Final line search alpha, max atom move = 1 2.23997e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23711 | 0.23711 | 0.23711 | 0.0 | 83.10 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 5.00 Comm | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 3.01 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.09 Other | | 0.02504 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 12336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12336 -521.29495 -521.29495 -118.15222 -72.813061 -454.76142 173.11781 -521.29495 0 12400 -521.29553 -521.29553 -2.6788643 -3.6385254 -4.4072049 0.0091372855 -521.29553 0 12500 -521.29553 -521.29553 -0.18509823 -0.49815584 0.23152684 -0.28866569 -521.29553 0 12600 -521.29553 -521.29553 -0.027421864 -0.056532345 -0.077863488 0.052130241 -521.29553 0 12700 -521.29553 -521.29553 -0.015949416 -0.0087689846 -0.018929574 -0.02014969 -521.29553 0 12800 -521.29553 -521.29553 -1.2708888e-05 -1.7323247e-05 -1.0015809e-05 -1.0787608e-05 -521.29553 0 12900 -521.29553 -521.29553 -2.6283273e-08 -1.5875206e-08 -1.2216419e-07 5.9189573e-08 -521.29553 0 12953 -521.29553 -521.29553 -5.6524699e-09 -1.4013714e-08 -8.246602e-09 5.3029061e-09 -521.29553 0 Loop time of 0.782902 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294948452 -521.295532741 -521.295532741 Force two-norm initial, final = 0.383036 1.5383e-11 Force max component initial, final = 0.339806 1.04706e-11 Final line search alpha, max atom move = 1 1.04706e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66751 | 0.66751 | 0.66751 | 0.0 | 85.26 Neigh | 0.019636 | 0.019636 | 0.019636 | 0.0 | 2.51 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.07199 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 12953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12953 -521.32426 -521.32426 -190.14364 -161.04565 -487.8843 78.499045 -521.32426 0 13000 -521.32493 -521.32493 -37.078488 -28.651462 -38.558257 -44.025744 -521.32493 0 13100 -521.32494 -521.32494 -10.321768 -13.970934 -10.737637 -6.2567332 -521.32494 0 13200 -521.32494 -521.32494 0.71961008 1.0558103 1.1301048 -0.0270848 -521.32494 0 13300 -521.32494 -521.32494 0.46413658 0.14529873 0.41189747 0.83521353 -521.32494 0 13400 -521.32494 -521.32494 0.02036891 -0.022460423 0.085792699 -0.002225546 -521.32494 0 13461 -521.32494 -521.32494 -0.015036589 -0.022098463 -0.013783579 -0.0092277255 -521.32494 0 Loop time of 0.658636 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.324255629 -521.324939089 -521.324939089 Force two-norm initial, final = 0.404421 3.85014e-05 Force max component initial, final = 0.364529 1.65098e-05 Final line search alpha, max atom move = 1 1.65098e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55322 | 0.55322 | 0.55322 | 0.0 | 83.99 Neigh | 0.026446 | 0.026446 | 0.026446 | 0.0 | 4.02 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 2.96 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05874 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 13461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13461 -521.35402 -521.35402 -197.98167 -223.36948 -360.65791 -9.917625 -521.35402 0 13500 -521.35453 -521.35453 -5.3578918 -15.112665 -10.122438 9.1614279 -521.35453 0 13600 -521.35454 -521.35454 0.20567519 4.4325597 -4.4453229 0.62978887 -521.35454 0 13700 -521.35454 -521.35454 -0.076298286 -0.20139159 -0.12177427 0.094270993 -521.35454 0 13800 -521.35454 -521.35454 -0.058033101 -0.24677685 0.076159938 -0.0034823887 -521.35454 0 13900 -521.35454 -521.35454 8.2170815e-05 0.011568408 -0.010896865 -0.00042503016 -521.35454 0 14000 -521.35454 -521.35454 0.0014060299 0.00025671672 0.0019582595 0.0020031136 -521.35454 0 14100 -521.35454 -521.35454 -1.9745736e-06 1.1375838e-06 1.19338e-05 -1.8995104e-05 -521.35454 0 14200 -521.35454 -521.35454 2.1010043e-07 -8.4987691e-06 3.931117e-06 5.1979534e-06 -521.35454 0 14292 -521.35454 -521.35454 3.5631112e-08 1.5468606e-08 6.8926758e-08 2.2497974e-08 -521.35454 0 Loop time of 1.02765 on 1 procs for 831 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 = -521.354020088 -521.354536651 -521.354536651 Force two-norm initial, final = 0.331476 5.92239e-11 Force max component initial, final = 0.269444 5.14935e-11 Final line search alpha, max atom move = 1 5.14935e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88661 | 0.88661 | 0.88661 | 0.0 | 86.28 Neigh | 0.017042 | 0.017042 | 0.017042 | 0.0 | 1.66 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 2.84 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.09363 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 14292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14292 -521.37152 -521.37152 -120.1098 -174.11723 -153.79116 -32.421013 -521.37152 0 14300 -521.37167 -521.37167 -39.243023 -11.03182 -29.663313 -77.033937 -521.37167 0 14400 -521.37169 -521.37169 -0.048564438 -1.6054111 1.3131849 0.1465328 -521.37169 0 14500 -521.37169 -521.37169 0.33044575 -0.34538581 0.75103705 0.58568601 -521.37169 0 14600 -521.37169 -521.37169 -0.13426604 -0.34069623 -0.19010581 0.12800394 -521.37169 0 14700 -521.37169 -521.37169 0.011635404 0.020631302 0.035036489 -0.02076158 -521.37169 0 14800 -521.37169 -521.37169 0.056322322 0.053154701 0.057211127 0.058601137 -521.37169 0 14841 -521.37169 -521.37169 0.038329084 0.039603472 0.038774196 0.036609585 -521.37169 0 Loop time of 0.704521 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.37151984 -521.371689701 -521.371689701 Force two-norm initial, final = 0.183768 4.99369e-05 Force max component initial, final = 0.13007 2.9584e-05 Final line search alpha, max atom move = 1 2.9584e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59992 | 0.59992 | 0.59992 | 0.0 | 85.15 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.75 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 2.92 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.06391 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 14841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14841 -521.36801 -521.36801 45.868804 99.809023 14.182999 23.614389 -521.36801 0 14900 -521.36804 -521.36804 -3.1401889 -3.9202464 0.16677043 -5.6670909 -521.36804 0 15000 -521.36805 -521.36805 -2.4711775 -4.9516986 -0.59272972 -1.8691043 -521.36805 0 15100 -521.36805 -521.36805 -1.5562019 -2.3816228 0.1447106 -2.4316936 -521.36805 0 15200 -521.36805 -521.36805 -0.88686654 0.81323001 -0.28638206 -3.1874476 -521.36805 0 15300 -521.36805 -521.36805 0.00087375391 -0.0012297884 -0.00012004417 0.0039710943 -521.36805 0 15400 -521.36805 -521.36805 7.4159978e-06 7.8990514e-06 6.711672e-06 7.63727e-06 -521.36805 0 15482 -521.36805 -521.36805 -6.6792566e-08 -7.3276865e-08 3.4139749e-09 -1.3051481e-07 -521.36805 0 Loop time of 0.747397 on 1 procs for 641 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 = -521.368014718 -521.368045466 -521.368045466 Force two-norm initial, final = 0.0810293 1.12137e-10 Force max component initial, final = 0.0745558 9.74939e-11 Final line search alpha, max atom move = 1 9.74939e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6567 | 0.6567 | 0.6567 | 0.0 | 87.86 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.18 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 2.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.06794 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 15482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15482 -521.34506 -521.34506 280.86554 583.05066 106.07244 153.47354 -521.34506 0 15500 -521.34567 -521.34567 -7.3704938 0.18233019 -14.544391 -7.7494206 -521.34567 0 15600 -521.34573 -521.34573 -1.2582447 -5.2284663 -3.4462736 4.9000057 -521.34573 0 15700 -521.34573 -521.34573 0.047313632 0.049521634 0.047520682 0.044898579 -521.34573 0 15800 -521.34573 -521.34573 0.0012771841 0.0012985264 0.0013447097 0.0011883161 -521.34573 0 15891 -521.34573 -521.34573 5.8234627e-08 1.1627085e-07 2.0979008e-08 3.7454024e-08 -521.34573 0 Loop time of 0.518782 on 1 procs for 409 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 = -521.345059584 -521.3457326 -521.3457326 Force two-norm initial, final = 0.468912 1.65364e-10 Force max component initial, final = 0.435538 8.68534e-11 Final line search alpha, max atom move = 1 8.68534e-11 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44592 | 0.44592 | 0.44592 | 0.0 | 85.95 Neigh | 0.0099261 | 0.0099261 | 0.0099261 | 0.0 | 1.91 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 2.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04757 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 15891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15891 -521.31361 -521.31361 402.28155 792.78589 133.02733 281.03145 -521.31361 0 15900 -521.31519 -521.31519 -54.245432 -74.252942 -38.7431 -49.740253 -521.31519 0 16000 -521.31561 -521.31561 -4.8207109 -4.1644381 -5.5102158 -4.7874788 -521.31561 0 16100 -521.31562 -521.31562 0.66402315 1.5979629 -0.10011457 0.49422111 -521.31562 0 16200 -521.31562 -521.31562 -0.0048567614 0.0072695376 0.004322767 -0.026162589 -521.31562 0 16300 -521.31562 -521.31562 -0.00083878448 -0.0015414041 -0.0006736264 -0.00030132297 -521.31562 0 16373 -521.31562 -521.31562 -3.13078e-07 1.1417886e-06 -3.5676019e-06 1.4865794e-06 -521.31562 0 Loop time of 0.624522 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.31361408 -521.315617638 -521.315617638 Force two-norm initial, final = 0.660462 1.35154e-08 Force max component initial, final = 0.592287 3.04105e-09 Final line search alpha, max atom move = 1 3.04105e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51549 | 0.51549 | 0.51549 | 0.0 | 82.54 Neigh | 0.034593 | 0.034593 | 0.034593 | 0.0 | 5.54 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 3.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.05492 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 16373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16373 -521.28389 -521.28389 269.68409 371.50251 105.52999 332.01979 -521.28389 0 16400 -521.28662 -521.28662 -30.367965 -29.643614 -175.88082 114.42054 -521.28662 0 16500 -521.28681 -521.28681 -0.6990314 -1.9515561 -2.5908167 2.4452785 -521.28681 0 16600 -521.28681 -521.28681 1.6247487 3.2127845 -0.23215148 1.8936132 -521.28681 0 16700 -521.28681 -521.28681 0.079168232 0.08224844 0.087644891 0.067611366 -521.28681 0 16800 -521.28681 -521.28681 2.4272564e-07 1.0010722e-05 -1.7971281e-06 -7.485417e-06 -521.28681 0 16885 -521.28681 -521.28681 1.4964953e-09 5.7151225e-09 -9.6408555e-09 8.4152189e-09 -521.28681 0 Loop time of 0.70641 on 1 procs for 512 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 = -521.283893011 -521.286810583 -521.286810583 Force two-norm initial, final = 0.438284 2.13067e-11 Force max component initial, final = 0.27761 7.20619e-12 Final line search alpha, max atom move = 1 7.20619e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57508 | 0.57508 | 0.57508 | 0.0 | 81.41 Neigh | 0.046932 | 0.046932 | 0.046932 | 0.0 | 6.64 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 3.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.0619 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 16885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16885 -521.25795 -521.25795 65.684183 -232.38689 50.378608 379.06083 -521.25795 0 16900 -521.26102 -521.26102 -13.755936 -312.90049 417.07433 -145.44165 -521.26102 0 17000 -521.26138 -521.26138 2.1497206 2.3458119 1.8166211 2.2867288 -521.26138 0 17100 -521.26139 -521.26139 0.71541435 1.0246482 0.46703745 0.65455737 -521.26139 0 17200 -521.26139 -521.26139 0.00041474068 6.7353456e-05 0.0038633002 -0.0026864316 -521.26139 0 17300 -521.26139 -521.26139 -4.5318092e-08 2.9599394e-07 -2.140527e-07 -2.1789551e-07 -521.26139 0 17342 -521.26139 -521.26139 -9.7433727e-09 3.0206583e-09 -4.0898857e-09 -2.8160891e-08 -521.26139 0 Loop time of 0.6349 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 = -521.257954831 -521.261385855 -521.261385855 Force two-norm initial, final = 0.410586 3.17064e-11 Force max component initial, final = 0.283323 2.10465e-11 Final line search alpha, max atom move = 1 2.10465e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52939 | 0.52939 | 0.52939 | 0.0 | 83.38 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 4.48 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 2.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05746 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 17342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17342 -521.23386 -521.23386 45.344138 -390.4827 1.5649288 524.95019 -521.23386 0 17400 -521.238 -521.238 21.466555 24.169616 20.249835 19.980214 -521.238 0 17500 -521.2381 -521.2381 0.81549969 0.4783972 0.92112206 1.0469798 -521.2381 0 17600 -521.2381 -521.2381 0.46489125 0.38516973 0.28058262 0.72892141 -521.2381 0 17700 -521.2381 -521.2381 -0.002418399 -0.010057627 -0.00033207675 0.0031345072 -521.2381 0 17800 -521.2381 -521.2381 0.003270222 0.0036701408 -0.00075624845 0.0068967735 -521.2381 0 17900 -521.2381 -521.2381 -0.0052153548 -0.0050915401 -0.0066018689 -0.0039526553 -521.2381 0 18000 -521.2381 -521.2381 9.9066189e-05 -0.0026631309 0.00039641376 0.0025639157 -521.2381 0 18100 -521.2381 -521.2381 -7.4945368e-05 0.00029288093 -0.00077178874 0.00025407171 -521.2381 0 18200 -521.2381 -521.2381 1.0596703e-07 4.6930313e-07 -6.3146337e-07 4.8006132e-07 -521.2381 0 18295 -521.2381 -521.2381 -2.1414346e-09 -7.4241506e-09 -1.3824301e-08 1.4824148e-08 -521.2381 0 Loop time of 1.2065 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.233858076 -521.238104181 -521.238104181 Force two-norm initial, final = 0.555872 2.60624e-11 Force max component initial, final = 0.39244 1.10806e-11 Final line search alpha, max atom move = 1 1.10806e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 85.42 Neigh | 0.030382 | 0.030382 | 0.030382 | 0.0 | 2.52 Comm | 0.034578 | 0.034578 | 0.034578 | 0.0 | 2.87 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.09 Other | | 0.1096 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 18295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18295 -521.21025 -521.21025 208.66967 -77.183075 -30.920674 734.11277 -521.21025 0 18300 -521.21342 -521.21342 -1531.0073 -2594.5648 -2252.68 254.22301 -521.21342 0 18400 -521.21553 -521.21553 2.2080817 17.913198 -19.059395 7.770443 -521.21553 0 18500 -521.21553 -521.21553 0.15750063 0.24923672 0.5433073 -0.32004213 -521.21553 0 18600 -521.21553 -521.21553 0.29260024 0.26041039 0.57542973 0.041960608 -521.21553 0 18700 -521.21553 -521.21553 -0.0024538486 -0.015293274 0.025063686 -0.017131957 -521.21553 0 18800 -521.21553 -521.21553 -0.005241737 -0.0060611057 -0.005330461 -0.0043336443 -521.21553 0 18900 -521.21553 -521.21553 -8.8886298e-06 -2.7296236e-05 2.2686523e-05 -2.2056177e-05 -521.21553 0 19000 -521.21553 -521.21553 2.1774464e-07 1.1863728e-07 4.941885e-08 4.8517778e-07 -521.21553 0 19100 -521.21553 -521.21553 -2.8373751e-08 1.2013907e-07 -1.7354736e-07 -3.1712961e-08 -521.21553 0 19106 -521.21553 -521.21553 -1.1466116e-08 -3.8585963e-08 3.12034e-09 1.0672763e-09 -521.21553 0 Loop time of 1.00933 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.210247797 -521.215530689 -521.215530689 Force two-norm initial, final = 0.625523 3.58862e-11 Force max component initial, final = 0.548916 2.88623e-11 Final line search alpha, max atom move = 1 2.88623e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86658 | 0.86658 | 0.86658 | 0.0 | 85.86 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.02 Comm | 0.028899 | 0.028899 | 0.028899 | 0.0 | 2.86 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.09226 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19106 -521.18609 -521.18609 346.1196 232.45354 -59.418133 865.32339 -521.18609 0 19200 -521.19178 -521.19178 -14.469092 -21.392487 -17.414988 -4.5998015 -521.19178 0 19300 -521.19178 -521.19178 -0.18206658 -0.30929197 0.54423294 -0.7811407 -521.19178 0 19400 -521.19178 -521.19178 -0.049705886 0.079731993 -0.049115829 -0.17973382 -521.19178 0 19500 -521.19178 -521.19178 0.00010009608 0.00013193839 0.00010745551 6.0894334e-05 -521.19178 0 19600 -521.19178 -521.19178 -2.4916249e-07 6.8803331e-07 -1.1178722e-07 -1.3237335e-06 -521.19178 0 19677 -521.19178 -521.19178 7.7228993e-08 3.0575718e-08 -1.471079e-07 3.4821917e-07 -521.19178 0 Loop time of 0.759675 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.186093921 -521.191784211 -521.191784211 Force two-norm initial, final = 0.737571 3.01593e-10 Force max component initial, final = 0.647193 2.60422e-10 Final line search alpha, max atom move = 1 2.60422e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61649 | 0.61649 | 0.61649 | 0.0 | 81.15 Neigh | 0.052881 | 0.052881 | 0.052881 | 0.0 | 6.96 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 3.09 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.08 Other | | 0.06608 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 19677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19677 -521.15929 -521.15929 352.54776 308.65836 -96.200416 845.18534 -521.15929 0 19700 -521.16389 -521.16389 90.401686 250.37585 -169.78783 190.61703 -521.16389 0 19800 -521.16436 -521.16436 -3.2783868 -0.36650963 -2.802276 -6.6663748 -521.16436 0 19900 -521.16437 -521.16437 0.31748918 0.24169921 0.38820573 0.3225626 -521.16437 0 20000 -521.16437 -521.16437 0.22024496 0.2600162 0.25692064 0.14379804 -521.16437 0 20100 -521.16437 -521.16437 -0.0011847182 -0.0067998748 0.0012469977 0.0019987227 -521.16437 0 20200 -521.16437 -521.16437 5.3726919e-07 5.8220488e-07 3.5001931e-07 6.7958338e-07 -521.16437 0 20300 -521.16437 -521.16437 1.7149224e-08 1.1872235e-08 -2.609373e-09 4.2184809e-08 -521.16437 0 20319 -521.16437 -521.16437 -1.5317829e-08 -2.5099066e-08 -1.4385325e-08 -6.4690952e-09 -521.16437 0 Loop time of 0.809921 on 1 procs for 642 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 = -521.159290729 -521.164365923 -521.164365923 Force two-norm initial, final = 0.736949 2.5639e-11 Force max component initial, final = 0.632315 1.87827e-11 Final line search alpha, max atom move = 1 1.87827e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67789 | 0.67789 | 0.67789 | 0.0 | 83.70 Neigh | 0.035557 | 0.035557 | 0.035557 | 0.0 | 4.39 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.07162 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 20319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20319 -521.12764 -521.12764 202.78058 103.67935 -162.9343 667.59669 -521.12764 0 20400 -521.1313 -521.1313 42.628136 33.070999 29.281196 65.532214 -521.1313 0 20500 -521.13132 -521.13132 0.32586106 0.32141006 0.18457672 0.4715964 -521.13132 0 20600 -521.13132 -521.13132 -0.88388435 -1.2573694 -1.1906201 -0.20366353 -521.13132 0 20700 -521.13132 -521.13132 0.18853875 0.83067574 0.17349335 -0.43855284 -521.13132 0 20800 -521.13132 -521.13132 0.047722137 0.033770272 0.064211022 0.045185118 -521.13132 0 20900 -521.13132 -521.13132 0.0084199054 -0.0080973207 0.029055489 0.004301548 -521.13132 0 21000 -521.13132 -521.13132 0.016238951 0.024535074 0.0075501117 0.016631668 -521.13132 0 21100 -521.13132 -521.13132 -0.00012856787 -0.0004491881 0.0016447697 -0.0015812852 -521.13132 0 21200 -521.13132 -521.13132 -9.0117632e-06 -9.9185599e-06 -9.3602132e-06 -7.7565165e-06 -521.13132 0 21279 -521.13132 -521.13132 1.4630948e-08 1.2697567e-08 2.1439413e-08 9.7558636e-09 -521.13132 0 Loop time of 1.23213 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.127643647 -521.13131891 -521.13131891 Force two-norm initial, final = 0.578923 2.64747e-11 Force max component initial, final = 0.49959 1.60478e-11 Final line search alpha, max atom move = 1 1.60478e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 83.72 Neigh | 0.052104 | 0.052104 | 0.052104 | 0.0 | 4.23 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 2.97 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.09 Other | | 0.1105 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 21279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21279 -521.09049 -521.09049 -66.648114 -308.64774 -267.88532 376.58873 -521.09049 0 21300 -521.0925 -521.0925 -3.5058322 12.768892 -2.134628 -21.151761 -521.0925 0 21400 -521.09261 -521.09261 -8.8186523 2.6822144 -12.549269 -16.588902 -521.09261 0 21500 -521.09261 -521.09261 -0.012141393 0.1058903 -0.092308097 -0.050006377 -521.09261 0 21600 -521.09261 -521.09261 -0.068530786 -0.066044951 -0.058560739 -0.080986668 -521.09261 0 21700 -521.09261 -521.09261 -1.7574161e-05 -8.6620157e-05 -0.00048024478 0.00051414245 -521.09261 0 21800 -521.09261 -521.09261 -8.1706822e-08 -1.3517022e-05 2.1855662e-05 -8.5837605e-06 -521.09261 0 21900 -521.09261 -521.09261 -3.7550132e-08 -1.490848e-08 -6.1244829e-08 -3.6497087e-08 -521.09261 0 21936 -521.09261 -521.09261 -9.362788e-09 -5.1641055e-09 -9.2543121e-09 -1.3669946e-08 -521.09261 0 Loop time of 0.827538 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.090488007 -521.092608939 -521.092608939 Force two-norm initial, final = 0.462507 2.29685e-11 Force max component initial, final = 0.281874 1.02308e-11 Final line search alpha, max atom move = 1 1.02308e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68987 | 0.68987 | 0.68987 | 0.0 | 83.36 Neigh | 0.038704 | 0.038704 | 0.038704 | 0.0 | 4.68 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 2.99 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.07334 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21936 -521.04997 -521.04997 -366.7398 -763.48836 -393.76016 57.029111 -521.04997 0 22000 -521.05095 -521.05095 -9.7788121 -28.640478 18.299689 -18.995648 -521.05095 0 22100 -521.05096 -521.05096 -0.058285293 -0.053878564 -0.11336458 -0.0076127339 -521.05096 0 22200 -521.05096 -521.05096 0.012107604 0.015990581 0.023715464 -0.0033832321 -521.05096 0 22300 -521.05096 -521.05096 0.0083200071 0.009234074 0.0079523989 0.0077735484 -521.05096 0 22400 -521.05096 -521.05096 1.2579288e-06 1.3121371e-06 1.2021818e-06 1.2594675e-06 -521.05096 0 22472 -521.05096 -521.05096 -3.8491231e-08 -2.9686353e-08 -8.1976756e-08 -3.8105836e-09 -521.05096 0 Loop time of 0.698628 on 1 procs for 536 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 = -521.049966439 -521.050956726 -521.050956726 Force two-norm initial, final = 0.6609 6.66647e-11 Force max component initial, final = 0.571522 6.13644e-11 Final line search alpha, max atom move = 1 6.13644e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59495 | 0.59495 | 0.59495 | 0.0 | 85.16 Neigh | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.67 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.06402 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 22472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22472 -521.01092 -521.01092 -567.9172 -1027.7958 -494.71009 -181.24575 -521.01092 0 22500 -521.01136 -521.01136 -0.20622207 -0.58482961 -1.5848243 1.5509877 -521.01136 0 22600 -521.01136 -521.01136 2.6109175 -1.7085088 5.0674109 4.4738502 -521.01136 0 22700 -521.01136 -521.01136 0.73777041 1.4103645 0.35215347 0.45079329 -521.01136 0 22800 -521.01136 -521.01136 0.92557322 0.045723177 0.56352536 2.1674711 -521.01136 0 22900 -521.01136 -521.01136 -0.14054348 -0.063536577 -0.24905293 -0.10904093 -521.01136 0 23000 -521.01136 -521.01136 -0.13709227 -0.18535931 -0.081516222 -0.14440129 -521.01136 0 23100 -521.01136 -521.01136 -0.039405975 -0.060416963 -0.13908737 0.081286405 -521.01136 0 23200 -521.01136 -521.01136 0.0067290414 0.060543387 -0.036406995 -0.0039492681 -521.01136 0 23300 -521.01136 -521.01136 -0.00028215456 -0.0002832575 -0.00049110949 -7.2096701e-05 -521.01136 0 23400 -521.01136 -521.01136 -5.1317798e-09 -7.9199982e-09 8.6304209e-09 -1.6105762e-08 -521.01136 0 23498 -521.01136 -521.01136 -3.5373579e-09 -4.3109977e-09 -6.5743924e-09 2.7331642e-10 -521.01136 0 Loop time of 1.2562 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.010916736 -521.011361527 -521.011361527 Force two-norm initial, final = 0.870361 7.67413e-12 Force max component initial, final = 0.76936 4.92081e-12 Final line search alpha, max atom move = 1 4.92081e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 86.70 Neigh | 0.014789 | 0.014789 | 0.014789 | 0.0 | 1.18 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 2.80 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.09 Other | | 0.1156 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23498 -520.97841 -520.97841 -550.47197 -894.74651 -513.73405 -242.93536 -520.97841 0 23500 -520.97847 -520.97847 -42.522245 -25.651476 -49.525202 -52.390058 -520.97847 0 23600 -520.97865 -520.97865 0.10727891 -0.13492174 0.072919003 0.38383946 -520.97865 0 23700 -520.97865 -520.97865 0.36936625 0.33416646 0.17153767 0.60239461 -520.97865 0 23800 -520.97865 -520.97865 0.084175186 -0.064996217 0.12147294 0.19604883 -520.97865 0 23900 -520.97865 -520.97865 -0.44255201 -0.72075064 -0.34610315 -0.26080226 -520.97865 0 24000 -520.97865 -520.97865 -0.0021322031 -0.0011835937 -0.00099415103 -0.0042188645 -520.97865 0 24100 -520.97865 -520.97865 -7.0962559e-07 -3.3541557e-07 4.8647052e-07 -2.2799317e-06 -520.97865 0 24147 -520.97865 -520.97865 4.3446674e-09 3.9572134e-08 -6.2975928e-08 3.6437796e-08 -520.97865 0 Loop time of 0.806372 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 = -520.978408659 -520.978648137 -520.978648137 Force two-norm initial, final = 0.796668 9.22825e-11 Force max component initial, final = 0.669696 4.71316e-11 Final line search alpha, max atom move = 1 4.71316e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 86.19 Neigh | 0.013845 | 0.013845 | 0.013845 | 0.0 | 1.72 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 2.86 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.0735 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 24147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24147 -520.95519 -520.95519 -341.34158 -430.66733 -453.86774 -139.48968 -520.95519 0 24200 -520.95532 -520.95532 0.00054237277 0.22354189 1.3867358 -1.6086506 -520.95532 0 24300 -520.95532 -520.95532 -1.1553921 -1.3695589 -1.5009518 -0.59566553 -520.95532 0 24400 -520.95532 -520.95532 -0.72847147 -0.95226215 -1.1746684 -0.058483858 -520.95532 0 24500 -520.95532 -520.95532 3.3086242 1.9105903 4.2956607 3.7196217 -520.95532 0 24600 -520.95532 -520.95532 -0.0015053187 -0.0028818627 0.0040851873 -0.0057192807 -520.95532 0 24700 -520.95532 -520.95532 5.30752e-06 3.7235944e-06 9.1377205e-07 1.1285193e-05 -520.95532 0 24800 -520.95532 -520.95532 7.9182814e-09 8.7271275e-09 2.0462835e-08 -5.4351184e-09 -520.95532 0 24804 -520.95532 -520.95532 3.5239437e-08 3.9689144e-08 3.7681369e-08 2.8347798e-08 -520.95532 0 Loop time of 0.841233 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 = -520.955188661 -520.955323198 -520.955323198 Force two-norm initial, final = 0.483081 9.37588e-11 Force max component initial, final = 0.339668 2.97025e-11 Final line search alpha, max atom move = 1 2.97025e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71787 | 0.71787 | 0.71787 | 0.0 | 85.34 Neigh | 0.021535 | 0.021535 | 0.021535 | 0.0 | 2.56 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 2.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07684 | | | 9.13 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: 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 = 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 : 24804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24804 -520.94232 -520.94232 -118.12195 40.449214 -385.12028 -9.6947948 -520.94232 0 24900 -520.94239 -520.94239 -1.4548636 4.6694763 -11.071374 2.0373072 -520.94239 0 25000 -520.9424 -520.9424 0.63248941 0.57203624 0.61841599 0.70701599 -520.9424 0 25100 -520.9424 -520.9424 -0.017795844 -0.021282948 -0.033557921 0.0014533375 -520.9424 0 25191 -520.9424 -520.9424 1.5632476e-06 1.6841688e-05 -1.5792822e-05 3.640877e-06 -520.9424 0 Loop time of 0.476574 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.942318136 -520.942395177 -520.942395177 Force two-norm initial, final = 0.292314 3.33638e-08 Force max component initial, final = 0.2882 1.26026e-08 Final line search alpha, max atom move = 1 1.26026e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.416 | 0.416 | 0.416 | 0.0 | 87.29 Neigh | 0.002748 | 0.002748 | 0.002748 | 0.0 | 0.58 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 2.82 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04388 | | | 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 25191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25191 -520.94062 -520.94062 -19.217816 297.6511 -345.26962 -10.034928 -520.94062 0 25200 -520.94065 -520.94065 -0.85491532 -1.638764 -0.15610655 -0.76987538 -520.94065 0 25300 -520.94065 -520.94065 0.61886669 0.8340782 0.043420357 0.97910152 -520.94065 0 25400 -520.94065 -520.94065 0.51279866 -0.19703919 0.62348191 1.1119533 -520.94065 0 25500 -520.94065 -520.94065 0.063410517 0.067766757 0.10704654 0.015418252 -520.94065 0 25600 -520.94065 -520.94065 0.15776471 0.18562599 0.13654485 0.15112331 -520.94065 0 25700 -520.94065 -520.94065 0.002178468 0.00026694455 0.0089670696 -0.0026986103 -520.94065 0 25800 -520.94065 -520.94065 4.9086878e-05 0.00021847757 0.00048486264 -0.00055607957 -520.94065 0 25900 -520.94065 -520.94065 8.0465039e-06 8.6460551e-06 7.6285303e-06 7.8649262e-06 -520.94065 0 26000 -520.94065 -520.94065 -4.5196938e-08 -4.4385286e-08 -4.959441e-08 -4.1611117e-08 -520.94065 0 26017 -520.94065 -520.94065 -6.7596792e-09 -1.173597e-08 -7.8064455e-08 6.9521388e-08 -520.94065 0 Loop time of 1.01141 on 1 procs for 826 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 = -520.940620697 -520.940652529 -520.940652529 Force two-norm initial, final = 0.341377 8.52196e-11 Force max component initial, final = 0.258377 5.8425e-11 Final line search alpha, max atom move = 1 5.8425e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88706 | 0.88706 | 0.88706 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028309 | 0.028309 | 0.028309 | 0.0 | 2.80 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.09 Other | | 0.09488 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26017 -520.95063 -520.95063 -6.7119265 415.9997 -291.65131 -144.48417 -520.95063 0 26100 -520.95076 -520.95076 -0.8532616 0.87195455 -1.9954845 -1.4362548 -520.95076 0 26200 -520.95076 -520.95076 -0.13705532 -0.38721557 0.07614062 -0.10009102 -520.95076 0 26300 -520.95076 -520.95076 -5.7325938e-05 -0.0001103347 1.0242456e-05 -7.1885572e-05 -520.95076 0 26400 -520.95076 -520.95076 8.2535629e-07 8.2285634e-07 8.2307862e-07 8.3013391e-07 -520.95076 0 26470 -520.95076 -520.95076 -2.1430579e-08 -1.4851265e-08 -2.0820217e-08 -2.8620255e-08 -520.95076 0 Loop time of 0.58004 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.950625108 -520.950762532 -520.950762532 Force two-norm initial, final = 0.396917 3.5172e-11 Force max component initial, final = 0.311306 2.14182e-11 Final line search alpha, max atom move = 1 2.14182e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49278 | 0.49278 | 0.49278 | 0.0 | 84.96 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.82 Comm | 0.017023 | 0.017023 | 0.017023 | 0.0 | 2.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.09 Other | | 0.05327 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 26470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26470 -520.9732 -520.9732 52.657467 599.01568 -166.94183 -274.10145 -520.9732 0 26500 -520.97354 -520.97354 -3.5274017 3.5069236 -10.739294 -3.3498347 -520.97354 0 26600 -520.97358 -520.97358 10.326173 5.944245 7.9090417 17.125231 -520.97358 0 26700 -520.97358 -520.97358 -0.019024995 -0.041181905 -0.016870448 0.00097736827 -520.97358 0 26800 -520.97358 -520.97358 -0.0007049531 0.00085348013 -0.0024410826 -0.00052725679 -520.97358 0 26900 -520.97358 -520.97358 -7.9427625e-06 -8.5802557e-06 -8.1855632e-06 -7.0624686e-06 -520.97358 0 26932 -520.97358 -520.97358 -3.56366e-08 1.093666e-08 -5.9540944e-09 -1.1189237e-07 -520.97358 0 Loop time of 0.59744 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.973202262 -520.973581247 -520.973581247 Force two-norm initial, final = 0.512999 1.20222e-10 Force max component initial, final = 0.448244 8.37373e-11 Final line search alpha, max atom move = 1 8.37373e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49669 | 0.49669 | 0.49669 | 0.0 | 83.14 Neigh | 0.028172 | 0.028172 | 0.028172 | 0.0 | 4.72 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05373 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 26932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26932 -521.00947 -521.00947 176.93502 864.852 6.073291 -340.12024 -521.00947 0 27000 -521.01008 -521.01008 -60.491723 -30.456124 -94.710298 -56.308748 -521.01008 0 27100 -521.01009 -521.01009 -2.2671189 -6.7600066 1.7410164 -1.7823667 -521.01009 0 27200 -521.01009 -521.01009 2.0981729 2.8326885 2.3020706 1.1597596 -521.01009 0 27300 -521.01009 -521.01009 0.32525653 0.36933634 0.20247058 0.40396266 -521.01009 0 27400 -521.01009 -521.01009 0.031611649 0.010893994 0.047016922 0.036924031 -521.01009 0 27500 -521.01009 -521.01009 8.1291111e-05 0.00010248762 7.6976393e-05 6.4409322e-05 -521.01009 0 27600 -521.01009 -521.01009 5.6408107e-08 6.9379694e-08 6.3664942e-08 3.6179686e-08 -521.01009 0 27641 -521.01009 -521.01009 3.4728085e-08 1.8282072e-08 6.8456831e-08 1.7445354e-08 -521.01009 0 Loop time of 0.914225 on 1 procs for 709 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 = -521.009473364 -521.010093892 -521.010093892 Force two-norm initial, final = 0.701418 5.47193e-11 Force max component initial, final = 0.647133 5.12254e-11 Final line search alpha, max atom move = 1 5.12254e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75772 | 0.75772 | 0.75772 | 0.0 | 82.88 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 5.15 Comm | 0.027619 | 0.027619 | 0.027619 | 0.0 | 3.02 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.08079 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 84 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 : 27641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27641 -521.0591 -521.0591 236.29616 996.00449 130.139 -417.255 -521.0591 0 27700 -521.06006 -521.06006 -2.8923933 -3.1383308 0.37810223 -5.9169513 -521.06006 0 27800 -521.06008 -521.06008 0.36212852 0.45085322 0.73219635 -0.096663992 -521.06008 0 27900 -521.06008 -521.06008 0.17550802 -0.19582732 0.38288944 0.33946195 -521.06008 0 28000 -521.06008 -521.06008 0.00042085014 -0.12256241 -0.052313903 0.17613886 -521.06008 0 28100 -521.06008 -521.06008 -0.0057288843 0.030710542 -0.050921391 0.0030241961 -521.06008 0 28200 -521.06008 -521.06008 7.3217917e-05 -0.0012125736 0.00089085807 0.00054136925 -521.06008 0 28300 -521.06008 -521.06008 -1.0956973e-05 -5.6570497e-06 -2.6313534e-05 -9.0033613e-07 -521.06008 0 28400 -521.06008 -521.06008 3.5152933e-08 1.0329544e-06 -1.5584854e-08 -9.1191079e-07 -521.06008 0 28453 -521.06008 -521.06008 3.2582126e-10 -3.3980997e-09 -3.9983927e-09 8.3739562e-09 -521.06008 0 Loop time of 1.02174 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.059102063 -521.06007932 -521.06007932 Force two-norm initial, final = 0.822871 1.77755e-11 Force max component initial, final = 0.745248 6.2671e-12 Final line search alpha, max atom move = 1 6.2671e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85126 | 0.85126 | 0.85126 | 0.0 | 83.31 Neigh | 0.0473 | 0.0473 | 0.0473 | 0.0 | 4.63 Comm | 0.030714 | 0.030714 | 0.030714 | 0.0 | 3.01 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.09 Other | | 0.09138 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 28453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28453 -521.11906 -521.11906 138.38064 836.00117 143.16091 -564.02015 -521.11906 0 28500 -521.12069 -521.12069 -5.3730528 22.240159 -16.144002 -22.215316 -521.12069 0 28600 -521.12073 -521.12073 -0.20139373 -0.54300842 -0.11967277 0.058499998 -521.12073 0 28700 -521.12073 -521.12073 0.031346721 0.055279524 0.060622382 -0.021861744 -521.12073 0 28741 -521.12073 -521.12073 -0.046289827 -0.19814481 0.069788663 -0.010513338 -521.12073 0 Loop time of 0.391311 on 1 procs for 288 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 = -521.119062392 -521.120729075 -521.120729075 Force two-norm initial, final = 0.779848 0.000177294 Force max component initial, final = 0.625515 0.000148213 Final line search alpha, max atom move = 1 0.000148213 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30579 | 0.30579 | 0.30579 | 0.0 | 78.15 Neigh | 0.039585 | 0.039585 | 0.039585 | 0.0 | 10.12 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 3.26 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.03277 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 28741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28741 -521.18456 -521.18456 -84.51403 458.66669 69.169821 -781.3786 -521.18456 0 28800 -521.18739 -521.18739 0.82838405 -8.6562454 12.533818 -1.3924208 -521.18739 0 28900 -521.18741 -521.18741 -0.64446916 -4.2778456 0.67518178 1.6692563 -521.18741 0 29000 -521.18741 -521.18741 -0.11324598 -0.20504028 0.0072587346 -0.1419564 -521.18741 0 29100 -521.18741 -521.18741 0.18653528 0.18505135 0.18511089 0.18944359 -521.18741 0 29200 -521.18741 -521.18741 0.031025099 0.00037053169 0.062574156 0.030130611 -521.18741 0 29300 -521.18741 -521.18741 0.00065803753 0.0013380148 -0.00028088134 0.00091697916 -521.18741 0 29400 -521.18741 -521.18741 -0.0027626809 -0.0032741042 -0.0013265018 -0.0036874367 -521.18741 0 29500 -521.18741 -521.18741 3.582983e-06 2.8707064e-07 1.8912748e-06 8.5706035e-06 -521.18741 0 29560 -521.18741 -521.18741 2.4509966e-08 1.8727712e-08 7.4521817e-08 -1.9719631e-08 -521.18741 0 Loop time of 1.01338 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.184561888 -521.187414222 -521.187414222 Force two-norm initial, final = 0.714077 7.32269e-11 Force max component initial, final = 0.58461 5.57482e-11 Final line search alpha, max atom move = 1 5.57482e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86393 | 0.86393 | 0.86393 | 0.0 | 85.25 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 2.51 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 2.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.10 Other | | 0.09323 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 43 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 : 29560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29560 -521.25121 -521.25121 -349.44377 35.108485 -36.985545 -1046.4543 -521.25121 0 29600 -521.25553 -521.25553 38.547293 42.389438 31.005969 42.246473 -521.25553 0 29700 -521.25572 -521.25572 10.737145 10.287766 12.29331 9.6303605 -521.25572 0 29800 -521.25572 -521.25572 -0.66356129 0.11901293 -1.4178045 -0.69189227 -521.25572 0 29900 -521.25572 -521.25572 -0.097449441 0.026824781 -0.15533376 -0.16383934 -521.25572 0 30000 -521.25572 -521.25572 -0.053561967 -0.016324435 -0.016143388 -0.12821808 -521.25572 0 30100 -521.25572 -521.25572 -0.0062396421 -0.009245918 -0.010160208 0.00068719988 -521.25572 0 30200 -521.25572 -521.25572 -0.033590655 -0.025100554 -0.035619675 -0.040051735 -521.25572 0 30300 -521.25572 -521.25572 0.00020383847 0.0062478579 -0.0015751044 -0.004061238 -521.25572 0 30400 -521.25572 -521.25572 -5.4973603e-08 -5.4483028e-06 3.9752071e-06 1.308175e-06 -521.25572 0 30500 -521.25572 -521.25572 4.3936e-08 -3.1799887e-08 8.1713416e-08 8.189447e-08 -521.25572 0 30525 -521.25572 -521.25572 1.2298711e-09 -7.4880227e-09 8.9767255e-09 2.2009104e-09 -521.25572 0 Loop time of 1.22989 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.251208617 -521.255719156 -521.255719156 Force two-norm initial, final = 0.829534 1.22223e-11 Force max component initial, final = 0.78283 6.71368e-12 Final line search alpha, max atom move = 1 6.71368e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 84.53 Neigh | 0.038337 | 0.038337 | 0.038337 | 0.0 | 3.12 Comm | 0.036797 | 0.036797 | 0.036797 | 0.0 | 2.99 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.09 Other | | 0.1137 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 30525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30525 -521.31633 -521.31633 -578.53558 -283.83119 -136.25542 -1315.5201 -521.31633 0 30600 -521.32255 -521.32255 -19.536189 5.8406393 -0.76796717 -63.681239 -521.32255 0 30700 -521.32266 -521.32266 3.0203738 3.0445739 3.0200227 2.9965248 -521.32266 0 30800 -521.32267 -521.32267 -0.029398544 0.013496947 1.1098731 -1.2115657 -521.32267 0 30900 -521.32267 -521.32267 0.0043179584 -0.0023037072 0.015762653 -0.00050507035 -521.32267 0 31000 -521.32267 -521.32267 -7.0479076e-05 -0.00073832203 0.00043999209 8.6892719e-05 -521.32267 0 31100 -521.32267 -521.32267 -9.4438317e-06 0.00023577672 -0.0003277952 6.3686988e-05 -521.32267 0 31200 -521.32267 -521.32267 -7.571319e-08 -2.6920106e-07 3.0888485e-07 -2.6682336e-07 -521.32267 0 31300 -521.32267 -521.32267 3.5167039e-09 3.9579594e-09 -1.2628391e-07 1.3287606e-07 -521.32267 0 31307 -521.32267 -521.32267 -9.1541462e-09 -1.583743e-08 5.3451729e-09 -1.6970182e-08 -521.32267 0 Loop time of 1.01138 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.316330894 -521.32266616 -521.32266616 Force two-norm initial, final = 1.06015 2.47262e-11 Force max component initial, final = 0.9839 1.26933e-11 Final line search alpha, max atom move = 1 1.26933e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83258 | 0.83258 | 0.83258 | 0.0 | 82.32 Neigh | 0.056058 | 0.056058 | 0.056058 | 0.0 | 5.54 Comm | 0.031076 | 0.031076 | 0.031076 | 0.0 | 3.07 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.09054 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 95 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 : 31307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31307 -521.37909 -521.37909 -712.42114 -390.73439 -214.56364 -1531.9654 -521.37909 0 31400 -521.3868 -521.3868 39.116505 33.859988 55.303597 28.185931 -521.3868 0 31500 -521.38689 -521.38689 0.53029549 0.49704227 0.60449241 0.48935181 -521.38689 0 31600 -521.38689 -521.38689 -0.42900173 -0.27079912 -0.19295712 -0.82324895 -521.38689 0 31700 -521.38689 -521.38689 -0.0075337541 0.070929498 0.011264038 -0.1047948 -521.38689 0 31800 -521.38689 -521.38689 -0.004260757 -0.051254291 -0.024219258 0.062691277 -521.38689 0 31900 -521.38689 -521.38689 -0.038760961 -0.020402921 -0.018852959 -0.077027002 -521.38689 0 31938 -521.38689 -521.38689 -0.014698007 -0.016099498 -0.025519636 -0.0024748879 -521.38689 0 Loop time of 0.839144 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 = -521.379093679 -521.386890412 -521.386890412 Force two-norm initial, final = 1.24231 2.9376e-05 Force max component initial, final = 1.14546 1.90738e-05 Final line search alpha, max atom move = 1 1.90738e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67371 | 0.67371 | 0.67371 | 0.0 | 80.29 Neigh | 0.064044 | 0.064044 | 0.064044 | 0.0 | 7.63 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 3.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.07373 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 31938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31938 -521.43947 -521.43947 -760.52735 -314.36194 -284.3441 -1682.876 -521.43947 0 32000 -521.44772 -521.44772 137.85939 100.45802 158.82572 154.29444 -521.44772 0 32100 -521.44808 -521.44808 52.807667 48.205547 65.026531 45.190923 -521.44808 0 32200 -521.4481 -521.4481 -3.6472585 -20.065345 -9.5474666 18.671036 -521.4481 0 32300 -521.4481 -521.4481 0.14038447 -0.58686589 -0.011864413 1.0198837 -521.4481 0 32400 -521.4481 -521.4481 0.00018487743 -0.00011845636 -0.002006795 0.0026798836 -521.4481 0 32500 -521.4481 -521.4481 9.5391415e-06 8.2841765e-06 9.4796815e-06 1.0853567e-05 -521.4481 0 32553 -521.4481 -521.4481 2.3512564e-07 6.5550137e-08 1.8484655e-07 4.5498022e-07 -521.4481 0 Loop time of 0.823865 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.439472125 -521.44809823 -521.44809823 Force two-norm initial, final = 1.34604 3.71223e-10 Force max component initial, final = 1.25789 3.40125e-10 Final line search alpha, max atom move = 1 3.40125e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65569 | 0.65569 | 0.65569 | 0.0 | 79.59 Neigh | 0.069001 | 0.069001 | 0.069001 | 0.0 | 8.38 Comm | 0.026315 | 0.026315 | 0.026315 | 0.0 | 3.19 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07195 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 120 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 : 32553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32553 -521.49832 -521.49832 -836.00931 -274.48556 -359.09751 -1874.4448 -521.49832 0 32600 -521.50731 -521.50731 118.52359 73.283057 221.88034 60.407366 -521.50731 0 32700 -521.50774 -521.50774 -23.9655 -26.274584 -25.384582 -20.237334 -521.50774 0 32800 -521.50775 -521.50775 0.50709065 -1.1809676 1.2893818 1.4128577 -521.50775 0 32900 -521.50775 -521.50775 -0.048492594 -0.078272545 -0.042930786 -0.024274452 -521.50775 0 33000 -521.50775 -521.50775 1.3293179e-05 1.7868313e-05 1.0123777e-05 1.1887449e-05 -521.50775 0 33087 -521.50775 -521.50775 1.9128816e-08 1.9798072e-08 1.5979145e-08 2.1609232e-08 -521.50775 0 Loop time of 0.709267 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.498318679 -521.507745221 -521.507745221 Force two-norm initial, final = 1.48606 2.79912e-11 Force max component initial, final = 1.40061 1.61495e-11 Final line search alpha, max atom move = 1 1.61495e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57028 | 0.57028 | 0.57028 | 0.0 | 80.40 Neigh | 0.052101 | 0.052101 | 0.052101 | 0.0 | 7.35 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 3.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.06325 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 33087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33087 -521.56056 -521.56056 -1125.219 -702.37637 -450.96777 -2222.3129 -521.56056 0 33100 -521.56867 -521.56867 203.80744 449.60338 -439.63566 601.4546 -521.56867 0 33200 -521.57171 -521.57171 65.265952 72.470306 70.20424 53.123311 -521.57171 0 33300 -521.57177 -521.57177 4.2439537 3.22124 5.5653316 3.9452895 -521.57177 0 33400 -521.57177 -521.57177 -2.019595 -0.31662409 -3.8317139 -1.9104468 -521.57177 0 33500 -521.57177 -521.57177 -0.13504663 -0.25639089 0.29357634 -0.44232533 -521.57177 0 33600 -521.57177 -521.57177 -0.0086699563 -0.0032240386 -0.011149157 -0.011636673 -521.57177 0 33700 -521.57177 -521.57177 -0.029169322 0.03817887 -0.082348972 -0.043337865 -521.57177 0 33800 -521.57177 -521.57177 0.00033363718 0.0085273983 -0.0039675775 -0.0035589093 -521.57177 0 33900 -521.57177 -521.57177 -1.6847708e-05 -1.1701701e-05 -2.4198867e-05 -1.4642555e-05 -521.57177 0 33912 -521.57177 -521.57177 -2.2824034e-06 1.4463855e-06 -1.3509467e-06 -6.942649e-06 -521.57177 0 Loop time of 1.08273 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 = -521.560559551 -521.571767629 -521.571767629 Force two-norm initial, final = 1.81344 5.4342e-09 Force max component initial, final = 1.65994 5.18653e-09 Final line search alpha, max atom move = 1 5.18653e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88278 | 0.88278 | 0.88278 | 0.0 | 81.53 Neigh | 0.067237 | 0.067237 | 0.067237 | 0.0 | 6.21 Comm | 0.03397 | 0.03397 | 0.03397 | 0.0 | 3.14 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.09 Other | | 0.09754 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 118 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 : 33912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33912 -521.63593 -521.63593 -1534.2068 -1531.7277 -535.43163 -2535.4609 -521.63593 0 34000 -521.64842 -521.64842 86.690117 76.84447 114.02563 69.20025 -521.64842 0 34100 -521.64846 -521.64846 -2.9516996 -1.1252237 -2.2793732 -5.4505018 -521.64846 0 34200 -521.64847 -521.64847 0.035295525 0.013615606 0.020156935 0.072114035 -521.64847 0 34276 -521.64847 -521.64847 2.5180956e-05 -0.00052710294 -4.1930634e-05 0.00064457645 -521.64847 0 Loop time of 0.497664 on 1 procs for 364 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 = -521.635932522 -521.648468231 -521.648468231 Force two-norm initial, final = 2.28218 1.33341e-06 Force max component initial, final = 1.89298 4.81268e-07 Final line search alpha, max atom move = 1 4.81268e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38818 | 0.38818 | 0.38818 | 0.0 | 78.00 Neigh | 0.049634 | 0.049634 | 0.049634 | 0.0 | 9.97 Comm | 0.016325 | 0.016325 | 0.016325 | 0.0 | 3.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.04304 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 34276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34276 -521.72454 -521.72454 -1573.1393 -1865.0475 -538.82634 -2315.5439 -521.72454 0 34300 -521.73301 -521.73301 68.394485 67.650008 68.623329 68.910118 -521.73301 0 34400 -521.73396 -521.73396 -42.496447 -45.230175 -34.692681 -47.566485 -521.73396 0 34500 -521.73397 -521.73397 0.084135578 -0.010818784 0.074906315 0.1883192 -521.73397 0 34600 -521.73397 -521.73397 2.7288539e-06 9.5708975e-05 -0.00049946719 0.00041194478 -521.73397 0 34700 -521.73397 -521.73397 -1.3166235e-08 5.5123539e-08 -1.5658641e-08 -7.8963604e-08 -521.73397 0 34789 -521.73397 -521.73397 9.4389328e-09 -1.6311166e-08 2.4353467e-08 2.0274497e-08 -521.73397 0 Loop time of 0.660668 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.724536691 -521.733972815 -521.733972815 Force two-norm initial, final = 2.283 2.6747e-11 Force max component initial, final = 1.72784 1.81584e-11 Final line search alpha, max atom move = 1 1.81584e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52748 | 0.52748 | 0.52748 | 0.0 | 79.84 Neigh | 0.053329 | 0.053329 | 0.053329 | 0.0 | 8.07 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 3.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.058 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 34789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34789 -521.80007 -521.80007 -1007.6229 -1156.8492 -427.4299 -1438.5895 -521.80007 0 34800 -521.80271 -521.80271 305.47616 -4.8137186 -29.788652 951.03085 -521.80271 0 34900 -521.80363 -521.80363 8.8480695 6.7181481 6.5980765 13.227984 -521.80363 0 35000 -521.80364 -521.80364 0.1357458 0.15767937 0.16788499 0.081673051 -521.80364 0 35100 -521.80365 -521.80365 -0.21584975 -0.19972407 -0.41153891 -0.036286279 -521.80365 0 35200 -521.80365 -521.80365 0.0036677584 0.00283361 0.0021127767 0.0060568885 -521.80365 0 35267 -521.80365 -521.80365 -9.5366714e-06 -9.501239e-06 -8.7902671e-06 -1.0318508e-05 -521.80365 0 Loop time of 0.649431 on 1 procs for 478 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 = -521.800065952 -521.803645004 -521.803645004 Force two-norm initial, final = 1.43286 1.40679e-08 Force max component initial, final = 1.07295 7.69582e-09 Final line search alpha, max atom move = 1 7.69582e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51769 | 0.51769 | 0.51769 | 0.0 | 79.71 Neigh | 0.053131 | 0.053131 | 0.053131 | 0.0 | 8.18 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.08 Other | | 0.0573 | | | 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: 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 = 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 : 35267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35267 -521.82953 -521.82953 -299.99619 -201.3543 -257.31867 -441.31559 -521.82953 0 35300 -521.82995 -521.82995 125.9951 142.57053 174.71929 60.695481 -521.82995 0 35400 -521.82999 -521.82999 -0.47404808 0.073072387 -1.1111631 -0.38405354 -521.82999 0 35500 -521.82999 -521.82999 2.7906113 5.1287386 2.9970598 0.24603567 -521.82999 0 35600 -521.82999 -521.82999 0.40456155 0.086336839 -0.11469355 1.2420414 -521.82999 0 35700 -521.82999 -521.82999 -0.032459686 0.090931833 -0.033332748 -0.15497814 -521.82999 0 35800 -521.82999 -521.82999 0.012913746 0.030202718 0.019590481 -0.011051961 -521.82999 0 35900 -521.82999 -521.82999 -0.099684418 -0.06537631 -0.1172172 -0.11645974 -521.82999 0 36000 -521.82999 -521.82999 0.011642947 0.012262962 0.011525719 0.011140159 -521.82999 0 36100 -521.82999 -521.82999 5.6675433e-08 4.5223431e-07 -7.8041151e-07 4.982035e-07 -521.82999 0 36183 -521.82999 -521.82999 6.3075196e-08 -9.3765251e-08 2.2268759e-07 6.0303251e-08 -521.82999 0 Loop time of 1.12762 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.82953349 -521.829987717 -521.829987717 Force two-norm initial, final = 0.41869 1.85846e-10 Force max component initial, final = 0.329061 1.66033e-10 Final line search alpha, max atom move = 1 1.66033e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94099 | 0.94099 | 0.94099 | 0.0 | 83.45 Neigh | 0.047171 | 0.047171 | 0.047171 | 0.0 | 4.18 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 3.05 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.09 Other | | 0.1037 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 36183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36183 -521.82076 -521.82076 78.524038 35.189769 77.18483 123.19752 -521.82076 0 36200 -521.82078 -521.82078 2.3778945 6.7270549 -7.4240766 7.8307052 -521.82078 0 36300 -521.82079 -521.82079 -0.061248498 -0.074584239 -0.099116617 -0.01004464 -521.82079 0 36400 -521.82079 -521.82079 -0.032422664 -0.050928801 -0.026286025 -0.020053166 -521.82079 0 36500 -521.82079 -521.82079 -0.034616216 -0.0013174274 -0.041859948 -0.060671272 -521.82079 0 36600 -521.82079 -521.82079 0.030056021 0.026710455 0.037096223 0.026361385 -521.82079 0 36700 -521.82079 -521.82079 3.4798194e-05 5.0656795e-05 2.1658829e-05 3.2078957e-05 -521.82079 0 36745 -521.82079 -521.82079 2.0262052e-05 1.3632564e-05 2.4273198e-05 2.2880394e-05 -521.82079 0 Loop time of 0.686037 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.820759792 -521.820785187 -521.820785187 Force two-norm initial, final = 0.113594 2.72053e-08 Force max component initial, final = 0.0918539 1.80979e-08 Final line search alpha, max atom move = 1 1.80979e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58843 | 0.58843 | 0.58843 | 0.0 | 85.77 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 1.48 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.06643 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 36745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36745 -521.79402 -521.79402 231.04753 323.8587 7.8542029 361.42968 -521.79402 0 36800 -521.79433 -521.79433 0.94879045 0.46852245 1.0822874 1.2955614 -521.79433 0 36900 -521.79433 -521.79433 0.62200238 4.522843 2.7532365 -5.4100723 -521.79433 0 36983 -521.79433 -521.79433 0.074684671 0.052498884 0.09334798 0.078207148 -521.79433 0 Loop time of 0.307056 on 1 procs for 238 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 = -521.794020825 -521.794334493 -521.794334493 Force two-norm initial, final = 0.369079 0.000140874 Force max component initial, final = 0.269481 6.96085e-05 Final line search alpha, max atom move = 1 6.96085e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24345 | 0.24345 | 0.24345 | 0.0 | 79.29 Neigh | 0.026171 | 0.026171 | 0.026171 | 0.0 | 8.52 Comm | 0.0099981 | 0.0099981 | 0.0099981 | 0.0 | 3.26 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.08 Other | | 0.02714 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 36983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36983 -521.72374 -521.72374 589.6718 521.66782 300.07337 947.27422 -521.72374 0 37000 -521.72507 -521.72507 -14.011478 8.0719071 -8.0097014 -42.09664 -521.72507 0 37100 -521.72533 -521.72533 2.3586186 1.8433083 1.3985935 3.833954 -521.72533 0 37200 -521.72533 -521.72533 -1.0837401 -3.1187457 1.6414695 -1.773944 -521.72533 0 37300 -521.72533 -521.72533 -0.63409808 -0.66137967 -1.155224 -0.085690595 -521.72533 0 37400 -521.72533 -521.72533 0.0068185941 0.0036650095 0.0047246436 0.012066129 -521.72533 0 37500 -521.72533 -521.72533 -6.4473539e-06 -8.2391533e-06 -4.6648871e-06 -6.4380214e-06 -521.72533 0 37600 -521.72533 -521.72533 3.6705195e-08 4.2096021e-08 3.4491397e-08 3.3528167e-08 -521.72533 0 37616 -521.72533 -521.72533 1.6642023e-08 1.0372512e-09 3.281284e-08 1.6075977e-08 -521.72533 0 Loop time of 0.811325 on 1 procs for 633 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 = -521.72374084 -521.725333248 -521.725333248 Force two-norm initial, final = 0.851983 2.77313e-11 Force max component initial, final = 0.706327 2.44724e-11 Final line search alpha, max atom move = 1 2.44724e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66557 | 0.66557 | 0.66557 | 0.0 | 82.04 Neigh | 0.04688 | 0.04688 | 0.04688 | 0.0 | 5.78 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 3.08 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.07303 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 37616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37616 -521.63087 -521.63087 923.31015 703.30798 634.4932 1432.1293 -521.63087 0 37700 -521.63436 -521.63436 -106.81067 -99.165497 -51.919627 -169.34689 -521.63436 0 37800 -521.63444 -521.63444 -11.600919 -5.2702046 -12.555556 -16.976995 -521.63444 0 37900 -521.63444 -521.63444 -0.51900799 -0.38989057 -0.68307468 -0.48405873 -521.63444 0 38000 -521.63444 -521.63444 -7.0421055e-06 -6.2433111e-05 6.4419423e-05 -2.3112629e-05 -521.63444 0 38100 -521.63444 -521.63444 2.050034e-08 8.5211405e-08 -3.4490033e-08 1.0779648e-08 -521.63444 0 38135 -521.63444 -521.63444 2.7733567e-08 4.8129302e-09 1.8054955e-07 -1.0216178e-07 -521.63444 0 Loop time of 0.698767 on 1 procs for 519 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 = -521.630869006 -521.634443788 -521.634443788 Force two-norm initial, final = 1.29989 1.62382e-10 Force max component initial, final = 1.06804 1.34696e-10 Final line search alpha, max atom move = 1 1.34696e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55712 | 0.55712 | 0.55712 | 0.0 | 79.73 Neigh | 0.057539 | 0.057539 | 0.057539 | 0.0 | 8.23 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 3.20 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.08 Other | | 0.06108 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 38135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38135 -521.53879 -521.53879 1154.1687 858.88187 875.11175 1728.5124 -521.53879 0 38200 -521.54396 -521.54396 -76.757629 -266.42869 -102.07066 138.22646 -521.54396 0 38300 -521.54408 -521.54408 0.72547594 -6.5444541 9.9237391 -1.2028571 -521.54408 0 38400 -521.54409 -521.54409 -0.20588532 -0.1764161 -0.19634823 -0.24489164 -521.54409 0 38500 -521.54409 -521.54409 -0.00041756405 -0.0006010026 -0.00034951251 -0.00030217704 -521.54409 0 38600 -521.54409 -521.54409 -6.1904413e-08 -9.8958297e-08 2.6042778e-07 -3.4718272e-07 -521.54409 0 38630 -521.54409 -521.54409 1.7059074e-08 3.1330738e-08 1.6962858e-08 2.8836246e-09 -521.54409 0 Loop time of 0.659708 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.538793978 -521.544086042 -521.544086042 Force two-norm initial, final = 1.60076 3.31639e-11 Force max component initial, final = 1.28947 2.3382e-11 Final line search alpha, max atom move = 1 2.3382e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52017 | 0.52017 | 0.52017 | 0.0 | 78.85 Neigh | 0.061157 | 0.061157 | 0.061157 | 0.0 | 9.27 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 3.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05649 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38630 -521.46341 -521.46341 1131.9476 807.85452 905.74345 1682.2448 -521.46341 0 38700 -521.46855 -521.46855 -99.51835 -158.68723 61.463833 -201.33165 -521.46855 0 38800 -521.46862 -521.46862 0.91695462 1.4205007 1.1004085 0.22995469 -521.46862 0 38900 -521.46862 -521.46862 0.067667251 -0.023354813 0.36756122 -0.14120466 -521.46862 0 39000 -521.46862 -521.46862 0.11561658 0.073399254 0.075674607 0.19777587 -521.46862 0 39027 -521.46862 -521.46862 0.06080715 0.04938393 0.065154834 0.067882686 -521.46862 0 Loop time of 0.560138 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 = -521.463410313 -521.468618794 -521.468618794 Force two-norm initial, final = 1.56549 8.03048e-05 Force max component initial, final = 1.25551 5.06652e-05 Final line search alpha, max atom move = 1 5.06652e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42707 | 0.42707 | 0.42707 | 0.0 | 76.24 Neigh | 0.067417 | 0.067417 | 0.067417 | 0.0 | 12.04 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 3.32 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.08 Other | | 0.04649 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 114 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 : 39027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39027 -521.4071 -521.4071 863.1524 518.76743 757.56642 1313.1233 -521.4071 0 39100 -521.4104 -521.4104 6.30419 11.441302 13.218041 -5.7467736 -521.4104 0 39200 -521.41045 -521.41045 -3.084734 -4.0981388 -4.4509981 -0.70506512 -521.41045 0 39300 -521.41045 -521.41045 0.77214655 -0.038524301 1.1459541 1.2090099 -521.41045 0 39400 -521.41045 -521.41045 0.22855098 0.1370012 0.36472457 0.18392716 -521.41045 0 39500 -521.41045 -521.41045 -6.4023882e-05 1.3802385e-05 -0.00022354808 1.7674048e-05 -521.41045 0 39600 -521.41045 -521.41045 -9.9547448e-06 -1.1741522e-05 -9.9895214e-07 -1.712376e-05 -521.41045 0 39700 -521.41045 -521.41045 8.4077706e-08 -2.1835704e-08 1.3544411e-07 1.3862471e-07 -521.41045 0 39772 -521.41045 -521.41045 -1.6696523e-08 -7.2436736e-09 -3.6797913e-08 -6.0479839e-09 -521.41045 0 Loop time of 0.951541 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.407100616 -521.410454965 -521.410454965 Force two-norm initial, final = 1.20946 3.04847e-11 Force max component initial, final = 0.980483 2.74852e-11 Final line search alpha, max atom move = 1 2.74852e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80107 | 0.80107 | 0.80107 | 0.0 | 84.19 Neigh | 0.034596 | 0.034596 | 0.034596 | 0.0 | 3.64 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 2.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.08643 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39772 -521.36389 -521.36389 515.86057 161.6337 555.50137 830.44665 -521.36389 0 39800 -521.36514 -521.36514 -56.143838 -67.665132 -41.567042 -59.199339 -521.36514 0 39900 -521.36529 -521.36529 -1.7210658 1.8517109 4.0116128 -11.026521 -521.36529 0 40000 -521.3653 -521.3653 -1.2122932 -1.5997958 -0.66565666 -1.3714271 -521.3653 0 40100 -521.3653 -521.3653 -1.0198769 -0.71564964 -1.7770119 -0.56696929 -521.3653 0 40200 -521.36531 -521.36531 -3.3111766 -6.0104329 0.99786903 -4.9209659 -521.36531 0 40300 -521.36531 -521.36531 -0.24312422 -0.42872329 -0.27078375 -0.029865626 -521.36531 0 40400 -521.36531 -521.36531 -0.15394101 -0.31731652 -0.0052010271 -0.13930547 -521.36531 0 40500 -521.36531 -521.36531 0.24156683 0.24626207 0.2052169 0.27322152 -521.36531 0 40600 -521.36531 -521.36531 8.9670356e-06 -0.00020945363 0.0003503108 -0.00011395606 -521.36531 0 40700 -521.36531 -521.36531 4.2575127e-07 5.4530365e-07 -3.9113251e-07 1.1230827e-06 -521.36531 0 40762 -521.36531 -521.36531 1.0541734e-08 8.4053296e-09 1.3984785e-08 9.2350882e-09 -521.36531 0 Loop time of 1.25433 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.36388541 -521.365305562 -521.365305562 Force two-norm initial, final = 0.764064 2.43188e-11 Force max component initial, final = 0.620314 1.04478e-11 Final line search alpha, max atom move = 1 1.04478e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 83.63 Neigh | 0.053183 | 0.053183 | 0.053183 | 0.0 | 4.24 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 3.01 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.09 Other | | 0.113 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40762 -521.32867 -521.32867 244.52128 -86.460446 387.98096 432.04332 -521.32867 0 40800 -521.32899 -521.32899 -70.921695 -30.254784 -117.22598 -65.284318 -521.32899 0 40900 -521.32905 -521.32905 3.6526817 -0.96061955 3.6620234 8.2566412 -521.32905 0 41000 -521.32905 -521.32905 -0.010454317 0.055124932 -0.12157688 0.035088993 -521.32905 0 41100 -521.32905 -521.32905 5.0535003e-05 4.3633791e-05 8.8760216e-05 1.9211003e-05 -521.32905 0 41200 -521.32905 -521.32905 9.7621631e-08 3.328526e-08 1.2469835e-07 1.3488128e-07 -521.32905 0 41273 -521.32905 -521.32905 9.4658384e-09 4.9520169e-09 1.7512923e-08 5.9325758e-09 -521.32905 0 Loop time of 0.662032 on 1 procs for 511 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 = -521.328665754 -521.329047647 -521.329047647 Force two-norm initial, final = 0.441824 1.86172e-11 Force max component initial, final = 0.322799 1.30851e-11 Final line search alpha, max atom move = 1 1.30851e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53832 | 0.53832 | 0.53832 | 0.0 | 81.31 Neigh | 0.044457 | 0.044457 | 0.044457 | 0.0 | 6.72 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05805 | | | 8.77 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: 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 = 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 : 41273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41273 -521.30027 -521.30027 97.535676 -169.18491 258.99084 202.8011 -521.30027 0 41300 -521.30032 -521.30032 6.0696188 13.261836 2.2009456 2.7460747 -521.30032 0 41400 -521.30033 -521.30033 0.87359932 1.8148396 -0.27482853 1.0807869 -521.30033 0 41500 -521.30033 -521.30033 1.6172846 0.84769468 2.6739197 1.3302396 -521.30033 0 41600 -521.30033 -521.30033 1.3667582 2.0897386 1.7506112 0.25992484 -521.30033 0 41700 -521.30033 -521.30033 0.655313 0.45816268 0.49427436 1.013502 -521.30033 0 41800 -521.30033 -521.30033 -0.051001412 0.31716832 -0.48272807 0.012555518 -521.30033 0 41900 -521.30033 -521.30033 -0.00051763827 -0.00052190654 -0.00052760832 -0.00050339994 -521.30033 0 42000 -521.30033 -521.30033 -3.0157583e-05 -3.0725575e-05 -2.9508516e-05 -3.0238659e-05 -521.30033 0 42100 -521.30033 -521.30033 -2.2360514e-08 -5.2264951e-08 1.9962395e-08 -3.4778987e-08 -521.30033 0 42171 -521.30033 -521.30033 5.838154e-08 4.1659315e-08 9.3055632e-08 4.0429674e-08 -521.30033 0 Loop time of 1.10961 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.300268157 -521.300331288 -521.300331288 Force two-norm initial, final = 0.277035 8.33525e-11 Force max component initial, final = 0.193527 6.95324e-11 Final line search alpha, max atom move = 1 6.95324e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95942 | 0.95942 | 0.95942 | 0.0 | 86.46 Neigh | 0.013023 | 0.013023 | 0.013023 | 0.0 | 1.17 Comm | 0.031798 | 0.031798 | 0.031798 | 0.0 | 2.87 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.09 Other | | 0.1041 | | | 9.38 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: 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 = 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 : 42171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42171 -521.28011 -521.28011 36.056097 -141.36366 118.31283 131.21912 -521.28011 0 42200 -521.28018 -521.28018 19.968363 14.126024 20.856109 24.922957 -521.28018 0 42300 -521.28018 -521.28018 -0.28157697 -0.14423374 -0.44343496 -0.2570622 -521.28018 0 42400 -521.28018 -521.28018 -0.090751703 -0.11466012 -0.061810922 -0.095784064 -521.28018 0 42500 -521.28018 -521.28018 -0.1122025 -0.058428338 -0.16365244 -0.11452673 -521.28018 0 42600 -521.28018 -521.28018 0.00094276001 0.00010202214 0.0033146966 -0.00058843869 -521.28018 0 42700 -521.28018 -521.28018 1.4866471e-06 1.317502e-06 1.8617922e-06 1.2806471e-06 -521.28018 0 42794 -521.28018 -521.28018 -2.8467662e-09 3.4707086e-09 -7.5948149e-09 -4.4161924e-09 -521.28018 0 Loop time of 0.751564 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.280111521 -521.280176364 -521.280176364 Force two-norm initial, final = 0.172929 1.51339e-11 Force max component initial, final = 0.105636 5.67519e-12 Final line search alpha, max atom move = 1 5.67519e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65595 | 0.65595 | 0.65595 | 0.0 | 87.28 Neigh | 0.0037837 | 0.0037837 | 0.0037837 | 0.0 | 0.50 Comm | 0.021148 | 0.021148 | 0.021148 | 0.0 | 2.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.06986 | | | 9.30 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 = 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 : 42794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42794 -521.27089 -521.27089 7.4150578 -74.474936 -62.870612 159.59072 -521.27089 0 42800 -521.27107 -521.27107 -22.372248 -20.968406 -25.549677 -20.59866 -521.27107 0 42900 -521.27108 -521.27108 -1.2862026 -0.63364681 0.31915292 -3.544114 -521.27108 0 43000 -521.27108 -521.27108 -0.085983492 -0.070690412 -0.11081365 -0.076446414 -521.27108 0 43100 -521.27108 -521.27108 -0.10692145 0.037356255 -0.23760843 -0.12051218 -521.27108 0 43200 -521.27108 -521.27108 -0.00088683791 -0.00027534071 -0.0022604535 -0.0001247195 -521.27108 0 43300 -521.27108 -521.27108 2.8310369e-06 3.6395295e-06 2.3997482e-06 2.4538329e-06 -521.27108 0 43374 -521.27108 -521.27108 3.7475047e-09 4.8064823e-09 5.4986531e-09 9.3737864e-10 -521.27108 0 Loop time of 0.703579 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.270892831 -521.271082833 -521.271082833 Force two-norm initial, final = 0.153607 6.64863e-12 Force max component initial, final = 0.119257 4.10901e-12 Final line search alpha, max atom move = 1 4.10901e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60931 | 0.60931 | 0.60931 | 0.0 | 86.60 Neigh | 0.0087717 | 0.0087717 | 0.0087717 | 0.0 | 1.25 Comm | 0.020088 | 0.020088 | 0.020088 | 0.0 | 2.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.06462 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 43374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43374 -521.27534 -521.27534 -28.860037 -29.094668 -260.44295 202.9575 -521.27534 0 43400 -521.27571 -521.27571 -0.90371426 -11.489814 13.265721 -4.4870496 -521.27571 0 43500 -521.27571 -521.27571 -1.964278 -2.0325552 -5.2450073 1.3847284 -521.27571 0 43600 -521.27571 -521.27571 -1.6476391 -2.3187919 -0.4455085 -2.1786169 -521.27571 0 43700 -521.27571 -521.27571 -0.51049461 -1.6697418 -0.026544127 0.16480215 -521.27571 0 43800 -521.27571 -521.27571 0.008205581 0.0065482213 0.010709676 0.0073588457 -521.27571 0 43900 -521.27571 -521.27571 0.00014516788 -0.00015036372 0.00043989724 0.00014597011 -521.27571 0 43926 -521.27571 -521.27571 -1.922308e-06 0.00010087775 -6.2190898e-05 -4.4453773e-05 -521.27571 0 Loop time of 0.672922 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.275337531 -521.27570757 -521.27570757 Force two-norm initial, final = 0.262895 9.96758e-08 Force max component initial, final = 0.194618 7.53798e-08 Final line search alpha, max atom move = 1 7.53798e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57517 | 0.57517 | 0.57517 | 0.0 | 85.47 Neigh | 0.016449 | 0.016449 | 0.016449 | 0.0 | 2.44 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.88 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.06121 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 43926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43926 -521.29389 -521.29389 -96.963967 -55.881768 -414.09594 179.0858 -521.29389 0 44000 -521.29445 -521.29445 -0.21355407 -0.26041838 -0.053911136 -0.32633269 -521.29445 0 44100 -521.29445 -521.29445 0.047187698 0.042960354 0.031369579 0.067233159 -521.29445 0 44200 -521.29445 -521.29445 -0.032607564 -0.090806731 -0.046697864 0.039681903 -521.29445 0 44300 -521.29445 -521.29445 -0.00031448395 0.014842934 -0.012111324 -0.0036750618 -521.29445 0 44400 -521.29445 -521.29445 4.4941007e-06 4.4742218e-06 2.9437062e-06 6.064374e-06 -521.29445 0 44500 -521.29445 -521.29445 -6.1669384e-08 -4.5034629e-08 -8.9375826e-08 -5.0597697e-08 -521.29445 0 44523 -521.29445 -521.29445 1.977149e-07 2.1045875e-07 1.6764305e-07 2.1504292e-07 -521.29445 0 Loop time of 0.757883 on 1 procs for 597 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 = -521.293891363 -521.294453505 -521.294453505 Force two-norm initial, final = 0.355859 2.79453e-10 Force max component initial, final = 0.309424 1.60666e-10 Final line search alpha, max atom move = 1 1.60666e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65032 | 0.65032 | 0.65032 | 0.0 | 85.81 Neigh | 0.014456 | 0.014456 | 0.014456 | 0.0 | 1.91 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.88 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.09 Other | | 0.07044 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 44523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44523 -521.32232 -521.32232 -170.81314 -143.67469 -451.49811 82.733371 -521.32232 0 44600 -521.32298 -521.32298 12.174719 -0.61910637 14.325689 22.817574 -521.32298 0 44700 -521.32298 -521.32298 0.89653576 1.1807807 0.63907423 0.86975232 -521.32298 0 44800 -521.32298 -521.32298 -0.099242717 -0.032063818 -0.2511135 -0.01455083 -521.32298 0 44900 -521.32298 -521.32298 0.020653109 0.0066688507 -0.067603087 0.12289356 -521.32298 0 45000 -521.32298 -521.32298 -0.0010673508 -0.0013138503 -0.0074729723 0.0055847703 -521.32298 0 45079 -521.32298 -521.32298 8.7059116e-06 8.4223527e-05 -9.0782851e-05 3.2677058e-05 -521.32298 0 Loop time of 0.699984 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.322320021 -521.322983897 -521.322983897 Force two-norm initial, final = 0.376308 1.10378e-07 Force max component initial, final = 0.33735 6.78323e-08 Final line search alpha, max atom move = 1 6.78323e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58436 | 0.58436 | 0.58436 | 0.0 | 83.48 Neigh | 0.032135 | 0.032135 | 0.032135 | 0.0 | 4.59 Comm | 0.020769 | 0.020769 | 0.020769 | 0.0 | 2.97 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.06194 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 45079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45079 -521.35104 -521.35104 -195.94365 -220.07507 -351.30415 -16.451735 -521.35104 0 45100 -521.35155 -521.35155 19.839474 22.509883 25.540822 11.467716 -521.35155 0 45200 -521.35156 -521.35156 -0.10969869 -0.49245098 -1.7274541 1.890809 -521.35156 0 45300 -521.35157 -521.35157 0.099861617 0.41159936 -0.40594771 0.2939332 -521.35157 0 45400 -521.35157 -521.35157 0.29858792 0.027404056 0.81369724 0.054662467 -521.35157 0 45500 -521.35157 -521.35157 -0.067530183 -0.041261996 -0.21884589 0.057517338 -521.35157 0 45600 -521.35157 -521.35157 0.0033041169 0.0034620999 0.0033655315 0.0030847193 -521.35157 0 45618 -521.35157 -521.35157 2.9659158e-05 7.333472e-05 -1.4960028e-06 1.7138757e-05 -521.35157 0 Loop time of 0.684998 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.351039758 -521.351565772 -521.351565772 Force two-norm initial, final = 0.324826 8.4012e-08 Force max component initial, final = 0.262463 5.47854e-08 Final line search alpha, max atom move = 1 5.47854e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.575 | 0.575 | 0.575 | 0.0 | 83.94 Neigh | 0.0277 | 0.0277 | 0.0277 | 0.0 | 4.04 Comm | 0.02004 | 0.02004 | 0.02004 | 0.0 | 2.93 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.06148 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 45618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45618 -521.36783 -521.36783 -137.21093 -184.29694 -178.54026 -48.795596 -521.36783 0 45700 -521.36802 -521.36802 -0.010164022 2.838817 3.1353271 -6.0046362 -521.36802 0 45800 -521.36802 -521.36802 0.86419671 2.2914864 0.45384842 -0.15274465 -521.36802 0 45900 -521.36802 -521.36802 0.270774 0.301934 0.56630714 -0.055919133 -521.36802 0 46000 -521.36802 -521.36802 -0.29001837 -1.2816253 1.4708606 -1.0592904 -521.36802 0 46100 -521.36802 -521.36802 0.010427276 0.032766279 0.016305553 -0.017790003 -521.36802 0 46200 -521.36802 -521.36802 -0.00019487045 -0.00062453308 -2.6071121e-05 6.5992856e-05 -521.36802 0 46300 -521.36802 -521.36802 0.00041217545 0.0002529288 0.00039461606 0.00058898149 -521.36802 0 46308 -521.36802 -521.36802 -0.001023907 -0.0025716655 0.00015689265 -0.00065694821 -521.36802 0 Loop time of 0.882448 on 1 procs for 690 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 = -521.367831149 -521.368022576 -521.368022576 Force two-norm initial, final = 0.203519 2.00201e-06 Force max component initial, final = 0.137677 1.92107e-06 Final line search alpha, max atom move = 1 1.92107e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75499 | 0.75499 | 0.75499 | 0.0 | 85.56 Neigh | 0.019945 | 0.019945 | 0.019945 | 0.0 | 2.26 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.08131 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 46308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46308 -521.36431 -521.36431 26.09661 91.015005 -20.64267 7.9174951 -521.36431 0 46400 -521.36433 -521.36433 -0.069274552 0.9272306 -1.2116968 0.076642573 -521.36433 0 46500 -521.36433 -521.36433 0.047234325 0.046942601 0.039287824 0.05547255 -521.36433 0 46600 -521.36433 -521.36433 2.1288264e-05 -6.0017643e-05 9.3169061e-05 3.0713374e-05 -521.36433 0 46700 -521.36433 -521.36433 -1.0638293e-05 -1.572881e-05 -2.3835787e-06 -1.3802491e-05 -521.36433 0 46731 -521.36433 -521.36433 9.0786634e-07 2.5939963e-07 1.5235398e-06 9.4065957e-07 -521.36433 0 Loop time of 0.527228 on 1 procs for 423 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 = -521.364305742 -521.364330223 -521.364330223 Force two-norm initial, final = 0.0733596 1.35592e-09 Force max component initial, final = 0.0679879 1.13811e-09 Final line search alpha, max atom move = 1 1.13811e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46013 | 0.46013 | 0.46013 | 0.0 | 87.27 Neigh | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 0.58 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 2.78 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04886 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 46731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46731 -521.34198 -521.34198 263.73013 575.43807 76.258187 139.49414 -521.34198 0 46800 -521.3426 -521.3426 3.5505031 4.7354598 5.0586823 0.85736723 -521.3426 0 46900 -521.3426 -521.3426 0.0051387475 0.004090565 0.037452506 -0.026126828 -521.3426 0 47000 -521.3426 -521.3426 -0.0066497478 -0.0076068846 -0.0017545552 -0.010587804 -521.3426 0 47100 -521.3426 -521.3426 -1.2385326e-05 -1.2178593e-05 -1.3240582e-05 -1.1736803e-05 -521.3426 0 47154 -521.3426 -521.3426 -1.9510342e-07 -1.4189155e-07 2.4448776e-07 -6.8790647e-07 -521.3426 0 Loop time of 0.562178 on 1 procs for 423 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 = -521.34197895 -521.342604062 -521.342604062 Force two-norm initial, final = 0.457045 5.66662e-10 Force max component initial, final = 0.429855 5.13915e-10 Final line search alpha, max atom move = 1 5.13915e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46734 | 0.46734 | 0.46734 | 0.0 | 83.13 Neigh | 0.026489 | 0.026489 | 0.026489 | 0.0 | 4.71 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.05081 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4551 ave 4551 max 4551 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 = 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 : 47154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47154 -521.31146 -521.31146 383.88628 779.68717 108.02689 263.94479 -521.31146 0 47200 -521.31333 -521.31333 3.3661332 20.297797 -1.7312777 -8.4681194 -521.31333 0 47300 -521.31337 -521.31337 0.14271554 -0.95030004 -1.1566488 2.5350954 -521.31337 0 47400 -521.31337 -521.31337 1.7099484 0.21119097 3.8403569 1.0782974 -521.31337 0 47500 -521.31337 -521.31337 -0.62199154 -1.4001702 0.33638534 -0.80218971 -521.31337 0 47600 -521.31337 -521.31337 -0.027359621 -0.08940946 -0.0090268121 0.01635741 -521.31337 0 47700 -521.31337 -521.31337 0.0069334911 0.0070257391 0.011366659 0.0024080755 -521.31337 0 47800 -521.31337 -521.31337 -0.0012962239 -0.0011701874 -0.0013051228 -0.0014133616 -521.31337 0 47900 -521.31337 -521.31337 1.8481088e-05 2.0412504e-05 1.9303727e-05 1.5727032e-05 -521.31337 0 47919 -521.31337 -521.31337 -2.0344339e-07 -2.8172706e-07 -1.6203908e-07 -1.6656403e-07 -521.31337 0 Loop time of 0.977434 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.311460509 -521.313369621 -521.313369621 Force two-norm initial, final = 0.644051 3.23525e-10 Force max component initial, final = 0.582503 2.10483e-10 Final line search alpha, max atom move = 1 2.10483e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83678 | 0.83678 | 0.83678 | 0.0 | 85.61 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 2.22 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 2.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.08981 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 47919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47919 -521.28259 -521.28259 253.4769 359.81738 85.161606 315.45173 -521.28259 0 48000 -521.28539 -521.28539 -100.03861 -153.77382 -68.422784 -77.919238 -521.28539 0 48100 -521.2854 -521.2854 5.4223374 2.5039049 9.8685215 3.8945859 -521.2854 0 48200 -521.2854 -521.2854 -0.19579424 -0.28948155 -0.093875865 -0.2040253 -521.2854 0 48300 -521.2854 -521.2854 -0.83046447 -0.48592093 -1.334692 -0.67078047 -521.2854 0 48400 -521.2854 -521.2854 -0.10012984 -0.13136506 -0.088472636 -0.080551815 -521.2854 0 48500 -521.2854 -521.2854 -0.043444596 -0.016382158 -0.0075806094 -0.10637102 -521.2854 0 48600 -521.2854 -521.2854 -0.0056811006 0.010626244 -0.020087422 -0.0075821236 -521.2854 0 48700 -521.2854 -521.2854 -1.8971948e-06 -1.6499043e-05 6.7204858e-05 -5.63974e-05 -521.2854 0 48726 -521.2854 -521.2854 5.8552994e-06 -9.3316915e-06 -4.923837e-05 7.613596e-05 -521.2854 0 Loop time of 1.04157 on 1 procs for 807 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 = -521.282589093 -521.285401659 -521.285401659 Force two-norm initial, final = 0.421615 1.45988e-07 Force max component initial, final = 0.268877 5.68951e-08 Final line search alpha, max atom move = 1 5.68951e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87182 | 0.87182 | 0.87182 | 0.0 | 83.70 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 4.34 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 2.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.09 Other | | 0.0928 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 48726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48726 -521.25732 -521.25732 56.973185 -234.95215 36.132407 369.7393 -521.25732 0 48800 -521.26066 -521.26066 28.152717 48.213493 4.1725595 32.0721 -521.26066 0 48900 -521.26068 -521.26068 -1.109058 -5.6638845 0.61764918 1.7190613 -521.26068 0 49000 -521.26068 -521.26068 -0.00033602055 -0.000837335 0.00084051065 -0.0010112373 -521.26068 0 49100 -521.26068 -521.26068 -0.00028765453 -0.00028668803 -0.00029615727 -0.00028011827 -521.26068 0 49200 -521.26068 -521.26068 -5.1875659e-07 -7.2648713e-07 1.8135881e-07 -1.0111415e-06 -521.26068 0 49300 -521.26068 -521.26068 -9.3860354e-08 -7.2987982e-08 -8.8633665e-08 -1.1995941e-07 -521.26068 0 49394 -521.26068 -521.26068 1.4628819e-09 1.7472115e-09 -5.0064411e-09 7.6478753e-09 -521.26068 0 Loop time of 0.852519 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 = -521.25732439 -521.260682135 -521.260682135 Force two-norm initial, final = 0.40462 3.73544e-11 Force max component initial, final = 0.276353 7.5636e-12 Final line search alpha, max atom move = 1 7.5636e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72784 | 0.72784 | 0.72784 | 0.0 | 85.37 Neigh | 0.021709 | 0.021709 | 0.021709 | 0.0 | 2.55 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 2.87 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07754 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 49394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49394 -521.23375 -521.23375 43.49907 -384.81481 -7.9716993 523.28372 -521.23375 0 49400 -521.23704 -521.23704 -123.97786 -141.24886 -140.9515 -89.733206 -521.23704 0 49500 -521.23796 -521.23796 0.90744644 -2.1503102 3.2671771 1.6054724 -521.23796 0 49600 -521.23796 -521.23796 1.3032392 0.78610199 -0.78201179 3.9056274 -521.23796 0 49700 -521.23796 -521.23796 0.63106802 -0.51085556 0.82337515 1.5806845 -521.23796 0 49800 -521.23796 -521.23796 0.15941646 -0.1367387 0.38268138 0.23230668 -521.23796 0 49900 -521.23796 -521.23796 -0.064034363 -0.16693962 0.031879833 -0.057043298 -521.23796 0 50000 -521.23796 -521.23796 0.083697978 0.23676702 -0.13636324 0.15069016 -521.23796 0 50100 -521.23796 -521.23796 -0.019302337 -0.026651101 0.015420681 -0.046676591 -521.23796 0 50200 -521.23796 -521.23796 0.0071923841 0.015290583 -0.0016283351 0.0079149046 -521.23796 0 50300 -521.23796 -521.23796 0.0034221987 -0.025621487 0.031758828 0.0041292547 -521.23796 0 50400 -521.23796 -521.23796 0.0030968828 0.0025918675 -0.0017326474 0.0084314284 -521.23796 0 50500 -521.23796 -521.23796 3.128649e-06 -0.00012065324 2.0835044e-05 0.00010920414 -521.23796 0 50580 -521.23796 -521.23796 -2.0052117e-07 -1.3343315e-06 -3.6111553e-07 1.0938835e-06 -521.23796 0 Loop time of 1.60772 on 1 procs for 1186 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 = -521.233753588 -521.237960835 -521.237960835 Force two-norm initial, final = 0.552405 1.3207e-09 Force max component initial, final = 0.391189 9.97862e-10 Final line search alpha, max atom move = 1 9.97862e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3553 | 1.3553 | 1.3553 | 0.0 | 84.30 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 2.74 Comm | 0.067843 | 0.067843 | 0.067843 | 0.0 | 4.22 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.09 Other | | 0.1388 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 50580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50580 -521.21051 -521.21051 210.08321 -69.975682 -37.348671 737.574 -521.21051 0 50600 -521.21525 -521.21525 -45.094014 -42.370672 -47.983428 -44.927943 -521.21525 0 50700 -521.21577 -521.21577 -18.101785 11.290104 -38.955712 -26.639748 -521.21577 0 50800 -521.21578 -521.21578 0.8735926 0.8799336 0.8661047 0.87473951 -521.21578 0 50900 -521.21578 -521.21578 -0.29878763 -0.66766728 -0.15625906 -0.072436539 -521.21578 0 51000 -521.21578 -521.21578 0.00049737967 0.00050988293 0.00053852175 0.00044373432 -521.21578 0 51100 -521.21578 -521.21578 -7.4250045e-08 4.4828491e-06 -3.1092942e-06 -1.5963051e-06 -521.21578 0 51171 -521.21578 -521.21578 2.0914028e-08 -1.0993063e-08 -1.1900766e-08 8.5635914e-08 -521.21578 0 Loop time of 0.750381 on 1 procs for 591 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 = -521.210511367 -521.215778958 -521.215778958 Force two-norm initial, final = 0.62744 7.59902e-11 Force max component initial, final = 0.551495 6.40242e-11 Final line search alpha, max atom move = 1 6.40242e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62704 | 0.62704 | 0.62704 | 0.0 | 83.56 Neigh | 0.032675 | 0.032675 | 0.032675 | 0.0 | 4.35 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 2.97 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.06759 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 51171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51171 -521.18657 -521.18657 348.33845 237.92461 -64.041258 871.132 -521.18657 0 51200 -521.192 -521.192 345.65265 83.603557 574.05712 379.29726 -521.192 0 51300 -521.19226 -521.19226 7.1389148 6.7888008 5.9320284 8.6959152 -521.19226 0 51400 -521.19226 -521.19226 0.13798439 0.17262104 0.15948709 0.081845043 -521.19226 0 51500 -521.19226 -521.19226 -0.00063335359 -0.016662796 0.0080072307 0.006755504 -521.19226 0 51528 -521.19226 -521.19226 -0.00023097371 -0.00023236582 -0.00023206097 -0.00022849434 -521.19226 0 Loop time of 0.4839 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.186573491 -521.192262437 -521.192262437 Force two-norm initial, final = 0.74263 3.3795e-07 Force max component initial, final = 0.651526 1.73845e-07 Final line search alpha, max atom move = 1 1.73845e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.381 | 0.381 | 0.381 | 0.0 | 78.74 Neigh | 0.045427 | 0.045427 | 0.045427 | 0.0 | 9.39 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 3.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.08 Other | | 0.04138 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 51528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51528 -521.15991 -521.15991 351.77466 305.84436 -100.84339 850.32301 -521.15991 0 51600 -521.16491 -521.16491 240.65791 300.48509 250.42427 171.06436 -521.16491 0 51700 -521.16498 -521.16498 4.6779282 9.3659855 6.6709647 -2.0031654 -521.16498 0 51800 -521.16498 -521.16498 -0.010834461 -0.53084806 0.2893674 0.20897728 -521.16498 0 51900 -521.16498 -521.16498 -0.00026017108 -0.0010270464 -0.00017329661 0.00041982979 -521.16498 0 52000 -521.16498 -521.16498 -0.0004716351 -0.00033661316 -0.00040443902 -0.00067385311 -521.16498 0 52100 -521.16498 -521.16498 -7.4462391e-05 -7.0220086e-05 -8.236625e-05 -7.0800837e-05 -521.16498 0 52200 -521.16498 -521.16498 -1.1836704e-06 -1.2915743e-06 -7.7307343e-07 -1.4863635e-06 -521.16498 0 52300 -521.16498 -521.16498 8.4270452e-09 -2.0595776e-08 -6.1124565e-10 4.6488157e-08 -521.16498 0 52314 -521.16498 -521.16498 -1.3951177e-08 -3.5497396e-08 1.7434022e-09 -8.0995372e-09 -521.16498 0 Loop time of 0.984343 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 = -521.159913094 -521.164982744 -521.164982744 Force two-norm initial, final = 0.739925 2.90397e-11 Force max component initial, final = 0.636147 2.65638e-11 Final line search alpha, max atom move = 1 2.65638e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81835 | 0.81835 | 0.81835 | 0.0 | 83.14 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 4.88 Comm | 0.02939 | 0.02939 | 0.02939 | 0.0 | 2.99 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.08753 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52314 -521.12843 -521.12843 199.3567 95.165071 -167.42737 670.3324 -521.12843 0 52400 -521.13209 -521.13209 0.40674795 0.83922484 -0.75482574 1.1358447 -521.13209 0 52500 -521.1321 -521.1321 -2.0752014 -2.0258676 -1.865135 -2.3346017 -521.1321 0 52600 -521.1321 -521.1321 -0.013221672 -0.029778959 0.020893901 -0.030779958 -521.1321 0 52700 -521.1321 -521.1321 -4.5327761e-06 -3.9106029e-06 -4.9260533e-06 -4.7616721e-06 -521.1321 0 52800 -521.1321 -521.1321 7.9815082e-08 1.7395658e-07 1.7425661e-08 4.8063002e-08 -521.1321 0 52822 -521.1321 -521.1321 1.4376903e-08 1.1214396e-08 1.7070704e-08 1.4845608e-08 -521.1321 0 Loop time of 0.659697 on 1 procs for 508 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 = -521.128431734 -521.132096696 -521.132096696 Force two-norm initial, final = 0.580478 2.0625e-11 Force max component initial, final = 0.501628 1.27775e-11 Final line search alpha, max atom move = 1 1.27775e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53874 | 0.53874 | 0.53874 | 0.0 | 81.66 Neigh | 0.041785 | 0.041785 | 0.041785 | 0.0 | 6.33 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 3.08 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05814 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 52822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52822 -521.09153 -521.09153 -70.311978 -316.9036 -271.05554 377.02321 -521.09153 0 52900 -521.09364 -521.09364 4.8169532 5.6407167 5.4826135 3.3275293 -521.09364 0 53000 -521.09364 -521.09364 -3.8645949 -9.9152996 -6.4043733 4.7258883 -521.09364 0 53100 -521.09365 -521.09365 0.22250101 0.095280349 0.20654891 0.36567376 -521.09365 0 53200 -521.09365 -521.09365 0.10345893 0.070909186 0.017396278 0.22207132 -521.09365 0 53300 -521.09365 -521.09365 5.758491e-05 -0.00063773158 0.00037869643 0.00043178989 -521.09365 0 53400 -521.09365 -521.09365 -4.2092364e-08 -5.3245248e-09 -7.7020746e-07 6.492549e-07 -521.09365 0 53500 -521.09365 -521.09365 -2.6170214e-09 5.2867229e-08 -9.3926272e-08 3.3207979e-08 -521.09365 0 53570 -521.09365 -521.09365 6.9775005e-09 9.2954465e-09 4.2834248e-09 7.3536303e-09 -521.09365 0 Loop time of 0.966659 on 1 procs for 748 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 = -521.091533293 -521.09364649 -521.09364649 Force two-norm initial, final = 0.466741 9.65344e-12 Force max component initial, final = 0.282194 6.95871e-12 Final line search alpha, max atom move = 1 6.95871e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81569 | 0.81569 | 0.81569 | 0.0 | 84.38 Neigh | 0.032178 | 0.032178 | 0.032178 | 0.0 | 3.33 Comm | 0.028767 | 0.028767 | 0.028767 | 0.0 | 2.98 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.10 Other | | 0.08893 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53570 -521.05137 -521.05137 -367.0016 -764.34907 -393.70572 57.049981 -521.05137 0 53600 -521.05234 -521.05234 1.316916 5.7115301 1.7986823 -3.5594642 -521.05234 0 53700 -521.05236 -521.05236 -1.1567221 -1.208042 -0.88824884 -1.3738753 -521.05236 0 53800 -521.05236 -521.05236 0.00079624159 0.0020921239 -0.00046911632 0.00076571721 -521.05236 0 53900 -521.05236 -521.05236 1.1348639e-05 -1.1009998e-06 -3.7725135e-05 7.2872053e-05 -521.05236 0 53992 -521.05236 -521.05236 -5.29471e-08 -4.6075629e-08 -5.6931914e-08 -5.5833756e-08 -521.05236 0 Loop time of 0.530953 on 1 procs for 422 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 = -521.051370001 -521.052359159 -521.052359159 Force two-norm initial, final = 0.661453 7.48375e-11 Force max component initial, final = 0.572154 4.26159e-11 Final line search alpha, max atom move = 1 4.26159e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43725 | 0.43725 | 0.43725 | 0.0 | 82.35 Neigh | 0.030274 | 0.030274 | 0.030274 | 0.0 | 5.70 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 3.07 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04659 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 53992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53992 -521.01267 -521.01267 -561.2343 -1016.3337 -489.62673 -177.74251 -521.01267 0 54000 -521.0131 -521.0131 -51.615752 -14.185316 -65.299761 -75.362179 -521.0131 0 54100 -521.01312 -521.01312 1.9791536 2.7751789 0.68377539 2.4785065 -521.01312 0 54200 -521.01312 -521.01312 1.480873 3.1028081 0.28910309 1.0507079 -521.01312 0 54300 -521.01312 -521.01312 0.481759 0.12370709 0.58402557 0.73754434 -521.01312 0 54400 -521.01312 -521.01312 0.28886277 0.30442206 0.2927696 0.26939666 -521.01312 0 54406 -521.01312 -521.01312 -0.12528622 -0.17385622 -0.10708619 -0.094916248 -521.01312 0 Loop time of 0.51625 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.012668393 -521.013116671 -521.013116671 Force two-norm initial, final = 0.860819 0.000225896 Force max component initial, final = 0.760764 0.000130151 Final line search alpha, max atom move = 1 0.000130151 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43858 | 0.43858 | 0.43858 | 0.0 | 84.96 Neigh | 0.014959 | 0.014959 | 0.014959 | 0.0 | 2.90 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04707 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 54406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54406 -520.98035 -520.98035 -541.83986 -881.76718 -506.38337 -237.36902 -520.98035 0 54500 -520.98059 -520.98059 -0.48055899 -0.55169312 -0.44165774 -0.44832611 -520.98059 0 54600 -520.98059 -520.98059 0.0043523458 0.0052782056 0.0025484105 0.0052304212 -520.98059 0 54700 -520.98059 -520.98059 -4.7778163e-06 -2.6141179e-05 -6.593424e-07 1.2467073e-05 -520.98059 0 54800 -520.98059 -520.98059 -5.9423058e-06 -5.0959866e-06 -5.9152102e-06 -6.8157206e-06 -520.98059 0 54811 -520.98059 -520.98059 -7.05999e-08 -9.3818785e-08 -4.5746919e-08 -7.2233995e-08 -520.98059 0 Loop time of 0.530848 on 1 procs for 405 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 = -520.980351498 -520.980593022 -520.980593022 Force two-norm initial, final = 0.78496 1.80649e-10 Force max component initial, final = 0.659969 7.02228e-11 Final line search alpha, max atom move = 1 7.02228e-11 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4537 | 0.4537 | 0.4537 | 0.0 | 85.47 Neigh | 0.012507 | 0.012507 | 0.012507 | 0.0 | 2.36 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 2.86 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.04887 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 54811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54811 -520.95717 -520.95717 -336.57417 -429.39695 -447.31829 -133.00725 -520.95717 0 54900 -520.95731 -520.95731 0.97739488 1.3382551 1.2674196 0.32650995 -520.95731 0 55000 -520.95731 -520.95731 0.62868989 0.6034599 0.60967295 0.67293683 -520.95731 0 55100 -520.95731 -520.95731 0.78568254 1.2980942 1.1759457 -0.11699238 -520.95731 0 55200 -520.95731 -520.95731 0.077503353 -0.13171241 0.067007882 0.29721459 -520.95731 0 55300 -520.95731 -520.95731 0.0013107774 0.016281625 -0.14202325 0.12967396 -520.95731 0 55353 -520.95731 -520.95731 -0.030878915 -0.040903944 0.024162187 -0.075894989 -520.95731 0 Loop time of 0.692853 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 = -520.957173166 -520.957308448 -520.957308448 Force two-norm initial, final = 0.477985 9.32015e-05 Force max component initial, final = 0.334761 5.67911e-05 Final line search alpha, max atom move = 1 5.67911e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59164 | 0.59164 | 0.59164 | 0.0 | 85.39 Neigh | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.64 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 2.84 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.06247 | | | 9.02 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: 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 = 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 : 55353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55353 -520.9443 -520.9443 -113.7831 35.139153 -377.49335 1.0049005 -520.9443 0 55400 -520.94438 -520.94438 -6.6846846 -2.5636351 -2.3125754 -15.177843 -520.94438 0 55500 -520.94438 -520.94438 -0.13600061 -0.21231233 1.6452173 -1.8409068 -520.94438 0 55600 -520.94438 -520.94438 -0.00068944526 0.0013013705 -0.033774392 0.030404686 -520.94438 0 55700 -520.94438 -520.94438 -0.00028816665 -0.00031354569 -0.00028140002 -0.00026955424 -520.94438 0 55800 -520.94438 -520.94438 1.3257951e-09 -1.5577068e-08 1.1462523e-08 8.0919295e-09 -520.94438 0 55816 -520.94438 -520.94438 -1.1006368e-08 -1.4576829e-08 -3.2123543e-08 1.3681268e-08 -520.94438 0 Loop time of 0.558182 on 1 procs for 463 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 = -520.944301066 -520.944380068 -520.944380068 Force two-norm initial, final = 0.286194 3.35533e-11 Force max component initial, final = 0.282488 2.40412e-11 Final line search alpha, max atom move = 1 2.40412e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47692 | 0.47692 | 0.47692 | 0.0 | 85.44 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 2.51 Comm | 0.016115 | 0.016115 | 0.016115 | 0.0 | 2.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.10 Other | | 0.05049 | | | 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 55816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55816 -520.94261 -520.94261 -7.4518213 300.49963 -332.86966 10.014566 -520.94261 0 55900 -520.94264 -520.94264 -0.15820313 0.53759209 -0.32898117 -0.68322032 -520.94264 0 56000 -520.94264 -520.94264 -0.013645402 0.04210519 -0.13242434 0.049382943 -520.94264 0 56100 -520.94264 -520.94264 -0.10860179 -0.076445755 0.13256692 -0.38192653 -520.94264 0 56177 -520.94264 -520.94264 -0.047312041 -0.050284881 -0.057851501 -0.033799743 -520.94264 0 Loop time of 0.438401 on 1 procs for 361 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.942607636 -520.942639061 -520.942639061 Force two-norm initial, final = 0.335827 7.02385e-05 Force max component initial, final = 0.249095 4.3297e-05 Final line search alpha, max atom move = 1 4.3297e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38463 | 0.38463 | 0.38463 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 2.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.09 Other | | 0.04115 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56177 -520.95261 -520.95261 11.652992 429.31432 -275.5682 -118.78714 -520.95261 0 56200 -520.95272 -520.95272 6.4417658 23.608689 26.166808 -30.4502 -520.95272 0 56300 -520.95272 -520.95272 3.5475064 2.2117881 1.1291425 7.3015885 -520.95272 0 56400 -520.95273 -520.95273 3.7942399 2.5974001 8.0809242 0.70439546 -520.95273 0 56500 -520.95273 -520.95273 2.2965862 3.072285 -0.23523269 4.0527064 -520.95273 0 56600 -520.95273 -520.95273 0.29633699 0.2424965 0.37130758 0.27520689 -520.95273 0 56700 -520.95273 -520.95273 0.0012196372 0.00084048402 0.0015667112 0.0012517165 -520.95273 0 56800 -520.95273 -520.95273 3.0770037e-06 1.5770295e-06 3.9531111e-06 3.7008706e-06 -520.95273 0 56897 -520.95273 -520.95273 -5.2107423e-09 -8.5419125e-09 -4.4762982e-09 -2.6140162e-09 -520.95273 0 Loop time of 0.88697 on 1 procs for 720 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 = -520.952606937 -520.952726884 -520.952726884 Force two-norm initial, final = 0.393485 1.24638e-11 Force max component initial, final = 0.321268 6.39103e-12 Final line search alpha, max atom move = 1 6.39103e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76363 | 0.76363 | 0.76363 | 0.0 | 86.09 Neigh | 0.014385 | 0.014385 | 0.014385 | 0.0 | 1.62 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.08235 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56897 -520.9751 -520.9751 65.997782 608.36819 -154.05859 -256.31626 -520.9751 0 56900 -520.97516 -520.97516 106.67477 130.73783 93.475099 95.811373 -520.97516 0 57000 -520.97545 -520.97545 0.20756115 1.7430822 1.0911544 -2.2115532 -520.97545 0 57100 -520.97545 -520.97545 0.48161643 0.43637055 1.2150366 -0.20655786 -520.97545 0 57200 -520.97545 -520.97545 0.44662293 0.82604728 0.13091149 0.38291 -520.97545 0 57300 -520.97545 -520.97545 -0.33139255 -0.24256343 -0.36588341 -0.38573081 -520.97545 0 57400 -520.97545 -520.97545 0.0032878879 0.0040999207 0.0026606264 0.0031031167 -520.97545 0 57453 -520.97545 -520.97545 -1.626392e-05 -6.4409557e-06 -1.7092751e-05 -2.5258054e-05 -520.97545 0 Loop time of 0.666854 on 1 procs for 556 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 = -520.975096241 -520.975452134 -520.975452134 Force two-norm initial, final = 0.511585 2.37664e-08 Force max component initial, final = 0.455245 1.89026e-08 Final line search alpha, max atom move = 1 1.89026e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57205 | 0.57205 | 0.57205 | 0.0 | 85.78 Neigh | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.13 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.06066 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 57453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57453 -521.01112 -521.01112 175.42098 855.75856 9.5093789 -339.005 -521.01112 0 57500 -521.01171 -521.01171 -8.61612 -9.3927136 4.3560319 -20.811678 -521.01171 0 57600 -521.01174 -521.01174 1.6146141 1.2482402 -2.1532071 5.7488094 -521.01174 0 57700 -521.01174 -521.01174 0.035138858 0.039771958 0.10801193 -0.042367314 -521.01174 0 57800 -521.01174 -521.01174 0.15249151 0.1068287 0.21347701 0.13716882 -521.01174 0 57900 -521.01174 -521.01174 0.00018424035 -0.0027541033 -0.0085348732 0.011841697 -521.01174 0 58000 -521.01174 -521.01174 5.1509127e-06 1.0420728e-05 2.0500889e-05 -1.5468878e-05 -521.01174 0 58100 -521.01174 -521.01174 6.7380738e-08 1.3508538e-07 3.6790146e-07 -3.0084462e-07 -521.01174 0 58130 -521.01174 -521.01174 -1.19932e-08 -1.6411259e-08 -1.3677925e-08 -5.8904167e-09 -521.01174 0 Loop time of 0.817581 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.011118957 -521.011735923 -521.011735923 Force two-norm initial, final = 0.694867 1.70938e-11 Force max component initial, final = 0.640337 1.22767e-11 Final line search alpha, max atom move = 1 1.22767e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67307 | 0.67307 | 0.67307 | 0.0 | 82.32 Neigh | 0.046977 | 0.046977 | 0.046977 | 0.0 | 5.75 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 3.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.0717 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 58130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58130 -521.06031 -521.06031 224.45044 974.13458 126.28743 -427.07068 -521.06031 0 58200 -521.0613 -521.0613 -9.4400389 -10.540427 -9.8318301 -7.9478595 -521.0613 0 58300 -521.06131 -521.06131 -1.770739 -1.1237266 -2.0094317 -2.1790586 -521.06131 0 58400 -521.06131 -521.06131 -0.016172233 -0.26764494 -0.019602712 0.23873095 -521.06131 0 58500 -521.06131 -521.06131 -0.1466997 -0.17351408 -0.10265637 -0.16392864 -521.06131 0 58600 -521.06131 -521.06131 -0.00089415073 0.00041469057 -0.0018852538 -0.0012118889 -521.06131 0 58700 -521.06131 -521.06131 -1.3668937e-07 1.1091966e-06 4.1335598e-07 -1.9326207e-06 -521.06131 0 58720 -521.06131 -521.06131 -5.9814662e-08 -1.0974853e-07 -5.6826457e-08 -1.2869004e-08 -521.06131 0 Loop time of 0.602974 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.060312687 -521.061305689 -521.061305689 Force two-norm initial, final = 0.810738 1.67345e-10 Force max component initial, final = 0.728893 8.20954e-11 Final line search alpha, max atom move = 1 8.20954e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50935 | 0.50935 | 0.50935 | 0.0 | 84.47 Neigh | 0.025978 | 0.025978 | 0.025978 | 0.0 | 4.31 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 2.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04947 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 58720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58720 -521.11972 -521.11972 127.42813 817.9703 139.01779 -574.7037 -521.11972 0 58800 -521.1214 -521.1214 17.454202 -9.5683999 32.427207 29.503799 -521.1214 0 58900 -521.12141 -521.12141 0.71065276 0.94407788 1.8478383 -0.65995785 -521.12141 0 59000 -521.12141 -521.12141 -0.081781626 -0.15637455 0.22430872 -0.31327905 -521.12141 0 59100 -521.12141 -521.12141 -0.00014336506 -0.00095421855 0.0018556425 -0.0013315191 -521.12141 0 59147 -521.12141 -521.12141 2.5822685e-06 1.6420431e-05 -4.1489369e-05 3.2815743e-05 -521.12141 0 Loop time of 0.455811 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.119724319 -521.12141217 -521.12141217 Force two-norm initial, final = 0.773186 6.80227e-08 Force max component initial, final = 0.612029 3.10423e-08 Final line search alpha, max atom move = 1 3.10423e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37532 | 0.37532 | 0.37532 | 0.0 | 82.34 Neigh | 0.029064 | 0.029064 | 0.029064 | 0.0 | 6.38 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 3.02 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03719 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 59147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59147 -521.18467 -521.18467 -89.318967 451.19011 68.542993 -787.69 -521.18467 0 59200 -521.18744 -521.18744 22.528759 25.363475 48.13337 -5.9105665 -521.18744 0 59300 -521.18754 -521.18754 -1.8918593 3.8834693 0.82055781 -10.379605 -521.18754 0 59400 -521.18754 -521.18754 0.68511862 2.3962596 -0.86002285 0.51911914 -521.18754 0 59500 -521.18754 -521.18754 -0.0016381676 -0.00038748371 -0.01008511 0.0055580906 -521.18754 0 59600 -521.18754 -521.18754 2.5746208e-08 3.0862223e-08 1.825061e-08 2.8125789e-08 -521.18754 0 59606 -521.18754 -521.18754 5.429386e-09 -1.5360681e-08 2.0702349e-08 1.094649e-08 -521.18754 0 Loop time of 0.518737 on 1 procs for 459 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 = -521.184674566 -521.187537718 -521.187537718 Force two-norm initial, final = 0.715216 3.04513e-11 Force max component initial, final = 0.589336 1.5487e-11 Final line search alpha, max atom move = 1 1.5487e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39445 | 0.39445 | 0.39445 | 0.0 | 76.04 Neigh | 0.068465 | 0.068465 | 0.068465 | 0.0 | 13.20 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 3.21 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.08 Other | | 0.03865 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 130 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 : 59606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59606 -521.25081 -521.25081 -348.63784 35.064922 -33.787928 -1047.1905 -521.25081 0 59700 -521.25527 -521.25527 -29.016891 -37.069186 -53.41649 3.4350024 -521.25527 0 59800 -521.25531 -521.25531 -0.87216075 -0.80223456 -2.5405582 0.72631054 -521.25531 0 59900 -521.25531 -521.25531 -1.7345596 -0.25043322 -3.1177934 -1.8354524 -521.25531 0 60000 -521.25531 -521.25531 -0.63739048 0.66822142 -1.5868553 -0.99353756 -521.25531 0 60100 -521.25531 -521.25531 -0.038298161 -0.099244981 -0.064678774 0.049029272 -521.25531 0 60200 -521.25531 -521.25531 0.040793624 0.026869661 0.042874983 0.052636229 -521.25531 0 60300 -521.25531 -521.25531 -0.0016933295 -0.0042253429 -0.00096531903 0.00011067339 -521.25531 0 60400 -521.25531 -521.25531 0.00025249473 0.00048596981 0.00017097975 0.00010053461 -521.25531 0 60468 -521.25531 -521.25531 -6.6408231e-06 -8.2638961e-06 -5.2675704e-06 -6.3910029e-06 -521.25531 0 Loop time of 0.901068 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.25081191 -521.255311371 -521.255311371 Force two-norm initial, final = 0.829694 8.76217e-09 Force max component initial, final = 0.783384 6.18022e-09 Final line search alpha, max atom move = 1 6.18022e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75433 | 0.75433 | 0.75433 | 0.0 | 83.71 Neigh | 0.043127 | 0.043127 | 0.043127 | 0.0 | 4.79 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 2.96 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.076 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 60468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60468 -521.31544 -521.31544 -573.55649 -279.76332 -130.25314 -1310.653 -521.31544 0 60500 -521.32109 -521.32109 -224.47775 -40.854158 -399.81506 -232.76403 -521.32109 0 60600 -521.32173 -521.32173 -21.343021 -16.23359 -1.6199749 -46.1755 -521.32173 0 60700 -521.32174 -521.32174 2.7178053 -2.0183489 4.4381267 5.7336382 -521.32174 0 60800 -521.32174 -521.32174 1.1413711 2.8464529 -0.70676992 1.2844303 -521.32174 0 60900 -521.32174 -521.32174 -0.16280096 0.24204683 0.49103988 -1.2214896 -521.32174 0 60961 -521.32174 -521.32174 0.00010722642 -0.00078883651 -0.00084617882 0.0019566946 -521.32174 0 Loop time of 0.50902 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 = -521.315437298 -521.321735378 -521.321735378 Force two-norm initial, final = 1.0553 1.81723e-06 Force max component initial, final = 0.980263 1.46357e-06 Final line search alpha, max atom move = 1 1.46357e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41274 | 0.41274 | 0.41274 | 0.0 | 81.09 Neigh | 0.039977 | 0.039977 | 0.039977 | 0.0 | 7.85 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 3.08 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.04012 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 60961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60961 -521.37764 -521.37764 -706.51871 -388.84294 -207.61025 -1523.1029 -521.37764 0 61000 -521.38479 -521.38479 -243.72776 -210.534 -23.321114 -497.32817 -521.38479 0 61100 -521.38538 -521.38538 -1.8536575 -0.77735445 -2.9430087 -1.8406094 -521.38538 0 61200 -521.38538 -521.38538 -0.1872553 -0.22646365 -0.2010789 -0.13422335 -521.38538 0 61300 -521.38538 -521.38538 0.01576983 0.011597851 0.0089293618 0.026782277 -521.38538 0 61400 -521.38538 -521.38538 1.8868859e-07 4.8479181e-07 4.3162012e-07 -3.5034615e-07 -521.38538 0 61476 -521.38538 -521.38538 -1.2657157e-07 -5.1490204e-08 -1.7750011e-07 -1.5072439e-07 -521.38538 0 Loop time of 0.517634 on 1 procs for 515 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 = -521.377640442 -521.385383723 -521.385383723 Force two-norm initial, final = 1.23468 1.81335e-10 Force max component initial, final = 1.13883 1.32667e-10 Final line search alpha, max atom move = 1 1.32667e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42884 | 0.42884 | 0.42884 | 0.0 | 82.85 Neigh | 0.031476 | 0.031476 | 0.031476 | 0.0 | 6.08 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.08 Other | | 0.04114 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 61476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61476 -521.43736 -521.43736 -753.03031 -312.61965 -275.58908 -1670.8822 -521.43736 0 61500 -521.44472 -521.44472 -591.56059 -152.73794 -791.51366 -830.43018 -521.44472 0 61600 -521.44582 -521.44582 -160.08927 -152.24389 -211.46705 -116.55686 -521.44582 0 61700 -521.44591 -521.44591 -0.50116174 -0.88680997 -0.460611 -0.15606424 -521.44591 0 61800 -521.44592 -521.44592 0.96746574 1.0647548 1.1258955 0.71174701 -521.44592 0 61900 -521.44592 -521.44592 0.00028867102 0.00076115094 -0.00015657549 0.00026143759 -521.44592 0 62000 -521.44592 -521.44592 6.4296898e-07 1.0681763e-06 2.8098981e-07 5.7974089e-07 -521.44592 0 62076 -521.44592 -521.44592 -5.9221677e-08 -5.4028939e-08 -6.253347e-08 -6.1102623e-08 -521.44592 0 Loop time of 0.648223 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.437358438 -521.445915544 -521.445915544 Force two-norm initial, final = 1.33577 8.97815e-11 Force max component initial, final = 1.24893 4.6723e-11 Final line search alpha, max atom move = 1 4.6723e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52355 | 0.52355 | 0.52355 | 0.0 | 80.77 Neigh | 0.051671 | 0.051671 | 0.051671 | 0.0 | 7.97 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 3.12 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05208 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 62076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62076 -521.49547 -521.49547 -827.14778 -274.60358 -347.52484 -1859.3149 -521.49547 0 62100 -521.50365 -521.50365 -869.60066 -361.64331 -1111.2134 -1135.9453 -521.50365 0 62200 -521.5048 -521.5048 0.094679902 -5.4042257 -12.588753 18.277019 -521.5048 0 62300 -521.50481 -521.50481 2.5035864 -2.2159039 5.0878887 4.6387745 -521.50481 0 62400 -521.50481 -521.50481 1.2227199 1.8051227 1.9863815 -0.12334442 -521.50481 0 62500 -521.50481 -521.50481 -2.3142221 -3.9501438 -0.2012878 -2.7912347 -521.50481 0 62600 -521.50481 -521.50481 -0.2476619 -0.28132868 -0.34592799 -0.11572904 -521.50481 0 62700 -521.50481 -521.50481 0.086999735 0.030804193 0.10654681 0.1236482 -521.50481 0 62800 -521.50481 -521.50481 -0.0014191198 0.089408133 -0.069396062 -0.02426943 -521.50481 0 62900 -521.50481 -521.50481 -5.2766955e-05 -3.7436944e-05 -9.376227e-05 -2.7101652e-05 -521.50481 0 63000 -521.50481 -521.50481 -8.9250218e-08 -9.4242057e-09 7.0781139e-08 -3.2910759e-07 -521.50481 0 63040 -521.50481 -521.50481 -1.5650997e-08 -1.3917864e-08 -1.7944549e-08 -1.5090579e-08 -521.50481 0 Loop time of 0.9971 on 1 procs for 964 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 = -521.495468747 -521.504807931 -521.504807931 Force two-norm initial, final = 1.47315 2.71588e-11 Force max component initial, final = 1.38931 1.34024e-11 Final line search alpha, max atom move = 1 1.34024e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83374 | 0.83374 | 0.83374 | 0.0 | 83.62 Neigh | 0.050803 | 0.050803 | 0.050803 | 0.0 | 5.10 Comm | 0.029687 | 0.029687 | 0.029687 | 0.0 | 2.98 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.09 Other | | 0.08179 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63040 -521.55691 -521.55691 -1113.0726 -702.97926 -435.21879 -2201.0198 -521.55691 0 63100 -521.56751 -521.56751 -124.01555 -52.724062 -171.31537 -148.00722 -521.56751 0 63200 -521.56797 -521.56797 -24.071129 -23.357463 -12.87514 -35.980784 -521.56797 0 63300 -521.56798 -521.56798 1.1587736 1.4058266 2.0847313 -0.01423722 -521.56798 0 63400 -521.56798 -521.56798 -0.6761848 -0.57712786 -0.82174401 -0.62968252 -521.56798 0 63500 -521.56798 -521.56798 0.23877329 0.22618496 0.0053131881 0.48482171 -521.56798 0 63600 -521.56798 -521.56798 0.79009471 0.29973493 1.3413208 0.72922837 -521.56798 0 63700 -521.56798 -521.56798 0.17446668 0.34809473 0.15314392 0.022161375 -521.56798 0 63800 -521.56798 -521.56798 0.01395197 0.012901086 0.0072172848 0.021737541 -521.56798 0 63900 -521.56798 -521.56798 0.00029046949 0.00032917967 0.00035737287 0.00018485594 -521.56798 0 64000 -521.56798 -521.56798 -9.8206376e-07 -1.0076001e-06 -1.0548972e-06 -8.8369404e-07 -521.56798 0 64051 -521.56798 -521.56798 4.0299754e-08 4.7321707e-08 1.6206315e-08 5.7371241e-08 -521.56798 0 Loop time of 1.02237 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.556906663 -521.567982018 -521.567982018 Force two-norm initial, final = 1.79607 5.91838e-11 Force max component initial, final = 1.64404 4.28595e-11 Final line search alpha, max atom move = 1 4.28595e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85111 | 0.85111 | 0.85111 | 0.0 | 83.25 Neigh | 0.055521 | 0.055521 | 0.055521 | 0.0 | 5.43 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.02 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.08378 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64051 -521.63125 -521.63125 -1514.47 -1524.9741 -514.24215 -2504.1938 -521.63125 0 64100 -521.64294 -521.64294 -57.738257 -67.706772 -46.76605 -58.741949 -521.64294 0 64200 -521.64357 -521.64357 2.0977739 2.4477837 2.3460109 1.499527 -521.64357 0 64300 -521.64357 -521.64357 -6.5580506 -5.879576 -6.4515852 -7.3429905 -521.64357 0 64400 -521.64357 -521.64357 -1.2574503 -1.1162056 -1.6437472 -1.0123979 -521.64357 0 64500 -521.64357 -521.64357 0.44143829 0.06179007 0.401873 0.86065178 -521.64357 0 64600 -521.64357 -521.64357 0.37831171 0.94087459 -0.20616238 0.40022293 -521.64357 0 64700 -521.64357 -521.64357 0.25800332 0.1017995 0.31115669 0.36105377 -521.64357 0 64800 -521.64357 -521.64357 -0.021624384 0.020613879 -0.047690938 -0.037796093 -521.64357 0 64900 -521.64357 -521.64357 0.0017647127 0.011439466 -0.006276307 0.00013097923 -521.64357 0 65000 -521.64357 -521.64357 0.0006088472 0.00072216981 0.00058507475 0.00051929703 -521.64357 0 65100 -521.64357 -521.64357 0.000140191 0.00012623603 0.00023631827 5.8018698e-05 -521.64357 0 65150 -521.64357 -521.64357 -6.4999325e-08 -4.29069e-07 1.8469285e-07 4.9378171e-08 -521.64357 0 Loop time of 1.06751 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.631254284 -521.643570127 -521.643570127 Force two-norm initial, final = 2.25669 1.4963e-09 Force max component initial, final = 1.86964 3.9035e-10 Final line search alpha, max atom move = 1 3.9035e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90185 | 0.90185 | 0.90185 | 0.0 | 84.48 Neigh | 0.045643 | 0.045643 | 0.045643 | 0.0 | 4.28 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 2.96 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.09 Other | | 0.08718 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 65150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65150 -521.71837 -521.71837 -1545.1543 -1847.9724 -511.34275 -2276.1476 -521.71837 0 65200 -521.72714 -521.72714 -31.217519 -32.052533 -27.447915 -34.15211 -521.72714 0 65300 -521.72753 -521.72753 -4.7583127 -6.6042688 -3.1750446 -4.4956248 -521.72753 0 65400 -521.72755 -521.72755 0.47632485 0.092518213 -1.034434 2.3708903 -521.72755 0 65500 -521.72755 -521.72755 0.069258498 0.07148563 0.069369816 0.066920048 -521.72755 0 65600 -521.72755 -521.72755 1.7811297e-05 -0.00035523766 -4.6471755e-05 0.00045514331 -521.72755 0 65700 -521.72755 -521.72755 1.1094506e-05 -2.4823395e-05 -2.2776914e-06 6.0384604e-05 -521.72755 0 65800 -521.72755 -521.72755 1.8157914e-08 3.3417573e-08 2.2149084e-08 -1.0929149e-09 -521.72755 0 65891 -521.72755 -521.72755 -4.4175117e-09 9.5431599e-09 -1.2037221e-08 -1.0758474e-08 -521.72755 0 Loop time of 0.770138 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 = -521.718367331 -521.727547434 -521.727547434 Force two-norm initial, final = 2.24842 1.73848e-11 Force max component initial, final = 1.69845 8.97525e-12 Final line search alpha, max atom move = 1 8.97525e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64461 | 0.64461 | 0.64461 | 0.0 | 83.70 Neigh | 0.036866 | 0.036866 | 0.036866 | 0.0 | 4.79 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.00 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.09 Other | | 0.06471 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 65891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65891 -521.79215 -521.79215 -976.82605 -1140.131 -391.8424 -1398.5047 -521.79215 0 65900 -521.79457 -521.79457 141.55344 123.50972 120.77693 180.37367 -521.79457 0 66000 -521.79555 -521.79555 -12.596923 -9.7100207 -15.840479 -12.240268 -521.79555 0 66100 -521.79556 -521.79556 4.2255973 3.5018308 3.6666671 5.508294 -521.79556 0 66200 -521.79557 -521.79557 -0.0060206599 0.0119548 0.00030412784 -0.030320908 -521.79557 0 66300 -521.79557 -521.79557 -0.0067076643 -0.0029506961 -0.027539241 0.010366945 -521.79557 0 66400 -521.79557 -521.79557 -8.6515193e-07 -1.8822994e-06 1.1394921e-06 -1.8526485e-06 -521.79557 0 66500 -521.79557 -521.79557 -1.6050209e-08 -1.4679828e-07 2.2393495e-07 -1.252873e-07 -521.79557 0 66553 -521.79557 -521.79557 -1.5786555e-08 -2.0463008e-08 -4.4736045e-08 1.7839386e-08 -521.79557 0 Loop time of 0.642692 on 1 procs for 662 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 = -521.792153181 -521.795565117 -521.795565117 Force two-norm initial, final = 1.39607 4.80518e-11 Force max component initial, final = 1.04306 3.33526e-11 Final line search alpha, max atom move = 1 3.33526e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 83.38 Neigh | 0.033652 | 0.033652 | 0.033652 | 0.0 | 5.24 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 3.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.05279 | | | 8.21 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 = 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 : 66553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66553 -521.82038 -521.82038 -264.87842 -184.11983 -210.65395 -399.86146 -521.82038 0 66600 -521.82076 -521.82076 -23.450742 -49.175846 -0.038544169 -21.137835 -521.82076 0 66700 -521.82078 -521.82078 -0.34068323 2.1493882 0.47753542 -3.6489733 -521.82078 0 66800 -521.82078 -521.82078 0.046525332 0.10406031 -0.04821708 0.083732763 -521.82078 0 66900 -521.82078 -521.82078 0.22892975 0.024501155 0.62141191 0.040876191 -521.82078 0 67000 -521.82078 -521.82078 -0.00091000441 -0.0029613373 -0.00067459195 0.000905916 -521.82078 0 67100 -521.82078 -521.82078 1.1294538e-08 2.3924074e-07 -2.3664345e-07 3.128633e-08 -521.82078 0 67200 -521.82078 -521.82078 -3.4160251e-09 7.495938e-09 -4.592301e-09 -1.3151712e-08 -521.82078 0 67241 -521.82078 -521.82078 7.9271796e-10 4.0623472e-09 -1.9065953e-08 1.738176e-08 -521.82078 0 Loop time of 0.672356 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.820376488 -521.820778971 -521.820778971 Force two-norm initial, final = 0.372929 1.98764e-11 Force max component initial, final = 0.298155 1.42155e-11 Final line search alpha, max atom move = 1 1.42155e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57028 | 0.57028 | 0.57028 | 0.0 | 84.82 Neigh | 0.024299 | 0.024299 | 0.024299 | 0.0 | 3.61 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.05714 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 67241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67241 -521.79404 -521.79404 241.29708 106.62428 242.29364 374.97331 -521.79404 0 67300 -521.79427 -521.79427 -12.246891 11.198646 -16.19343 -31.745889 -521.79427 0 67400 -521.79428 -521.79428 -0.34094678 0.0029502144 -0.43536949 -0.59042108 -521.79428 0 67500 -521.79428 -521.79428 -0.15842498 -0.21478287 -0.072795381 -0.18769669 -521.79428 0 67600 -521.79428 -521.79428 0.33922122 0.33456811 0.41006088 0.27303468 -521.79428 0 67700 -521.79428 -521.79428 9.0351894e-05 9.4377691e-05 0.00018670646 -1.0028467e-05 -521.79428 0 67800 -521.79428 -521.79428 2.8057065e-06 2.276807e-06 2.6416032e-06 3.4987092e-06 -521.79428 0 67900 -521.79428 -521.79428 -1.0633589e-07 -1.162934e-07 -1.5480625e-07 -4.7908026e-08 -521.79428 0 67925 -521.79428 -521.79428 -1.2143286e-10 3.2073189e-09 -2.964664e-09 -6.0695339e-10 -521.79428 0 Loop time of 0.635351 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 = -521.794039158 -521.794275394 -521.794275394 Force two-norm initial, final = 0.348328 4.37424e-12 Force max component initial, final = 0.279579 2.39159e-12 Final line search alpha, max atom move = 1 2.39159e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54367 | 0.54367 | 0.54367 | 0.0 | 85.57 Neigh | 0.018925 | 0.018925 | 0.018925 | 0.0 | 2.98 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 2.95 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.05334 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 67925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67925 -521.76822 -521.76822 331.37443 383.9339 132.35507 477.83432 -521.76822 0 68000 -521.76868 -521.76868 2.9197755 2.4400432 1.8296297 4.4896537 -521.76868 0 68100 -521.76869 -521.76869 0.56892003 0.57032372 0.57175785 0.56467852 -521.76869 0 68200 -521.76869 -521.76869 0.030393768 -0.44794589 -0.1247027 0.6638299 -521.76869 0 68300 -521.76869 -521.76869 0.10013307 0.093775849 0.26627759 -0.059654221 -521.76869 0 68400 -521.76869 -521.76869 0.10605552 0.13692212 0.17007309 0.011171353 -521.76869 0 68500 -521.76869 -521.76869 0.0604515 0.037041448 0.14403506 0.00027798996 -521.76869 0 68600 -521.76869 -521.76869 0.21943314 0.11985154 0.29344117 0.2450067 -521.76869 0 68700 -521.76869 -521.76869 0.00029518043 0.0027530014 0.0024069202 -0.0042743804 -521.76869 0 68800 -521.76869 -521.76869 0.0033492795 0.0037605286 0.0041849338 0.002102376 -521.76869 0 68900 -521.76869 -521.76869 3.3731423e-06 -1.3056593e-05 -5.1404005e-06 2.8316421e-05 -521.76869 0 68970 -521.76869 -521.76869 1.7808787e-05 2.2206344e-05 3.6838626e-05 -5.6186077e-06 -521.76869 0 Loop time of 1.01913 on 1 procs for 1045 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.768215449 -521.768694368 -521.768694368 Force two-norm initial, final = 0.475973 3.25126e-08 Force max component initial, final = 0.356294 2.74721e-08 Final line search alpha, max atom move = 1 2.74721e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87025 | 0.87025 | 0.87025 | 0.0 | 85.39 Neigh | 0.03184 | 0.03184 | 0.03184 | 0.0 | 3.12 Comm | 0.029922 | 0.029922 | 0.029922 | 0.0 | 2.94 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08604 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 68970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68970 -521.70201 -521.70201 670.72693 577.22428 383.49043 1051.4661 -521.70201 0 69000 -521.70382 -521.70382 5.5524183 -4.0870636 23.730276 -2.9859572 -521.70382 0 69100 -521.70394 -521.70394 -5.2627221 -3.2109774 -2.42465 -10.152539 -521.70394 0 69200 -521.70394 -521.70394 -0.051822751 4.5217754 0.65257821 -5.3298219 -521.70394 0 69300 -521.70394 -521.70394 0.0053331501 0.017038914 -0.0061317959 0.0050923317 -521.70394 0 69400 -521.70394 -521.70394 -1.0475077e-06 -4.4786632e-06 1.9530973e-06 -6.1695712e-07 -521.70394 0 69484 -521.70394 -521.70394 -3.441879e-08 -1.6994861e-08 -5.0678371e-08 -3.5583138e-08 -521.70394 0 Loop time of 0.520987 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.702014175 -521.703944005 -521.703944005 Force two-norm initial, final = 0.954917 4.9426e-11 Force max component initial, final = 0.784088 3.78008e-11 Final line search alpha, max atom move = 1 3.78008e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4331 | 0.4331 | 0.4331 | 0.0 | 83.13 Neigh | 0.029171 | 0.029171 | 0.029171 | 0.0 | 5.60 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.08 Other | | 0.04255 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69484 -521.61554 -521.61554 943.89477 707.58584 637.56124 1486.5372 -521.61554 0 69500 -521.61862 -521.61862 46.801366 39.297471 35.329868 65.776758 -521.61862 0 69600 -521.61935 -521.61935 -11.640339 6.6337763 -69.051926 27.497134 -521.61935 0 69700 -521.61936 -521.61936 0.043802052 1.047346 1.5919871 -2.5079269 -521.61936 0 69800 -521.61936 -521.61936 0.54316959 1.0802346 -0.23029854 0.77957269 -521.61936 0 69900 -521.61936 -521.61936 -0.0080846001 -0.016221935 -0.013782192 0.0057503265 -521.61936 0 70000 -521.61936 -521.61936 -0.0011724213 -0.0027092244 0.0045206181 -0.0053286576 -521.61936 0 70100 -521.61936 -521.61936 -1.7493256e-06 2.6246461e-06 -9.1396704e-06 1.2670476e-06 -521.61936 0 70129 -521.61936 -521.61936 3.6393381e-05 4.6191634e-05 6.4314086e-05 -1.3255763e-06 -521.61936 0 Loop time of 0.691734 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.615537607 -521.619364435 -521.619364435 Force two-norm initial, final = 1.33643 5.92084e-08 Force max component initial, final = 1.10875 4.79866e-08 Final line search alpha, max atom move = 1 4.79866e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5562 | 0.5562 | 0.5562 | 0.0 | 80.41 Neigh | 0.057984 | 0.057984 | 0.057984 | 0.0 | 8.38 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.15 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.05505 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70129 -521.52994 -521.52994 1113.5418 814.21061 806.02478 1720.3901 -521.52994 0 70200 -521.53499 -521.53499 86.216641 106.39789 20.551788 131.70025 -521.53499 0 70300 -521.53516 -521.53516 0.31700107 0.41766708 0.3555082 0.17782794 -521.53516 0 70400 -521.53516 -521.53516 -0.13211802 -0.11903574 0.10578866 -0.38310698 -521.53516 0 70500 -521.53516 -521.53516 0.20439047 0.23146351 0.20064185 0.18106606 -521.53516 0 70600 -521.53516 -521.53516 -0.054362592 -0.039300706 -0.074717796 -0.049069274 -521.53516 0 70689 -521.53516 -521.53516 -0.061063741 -0.098082325 -0.031959992 -0.053148906 -521.53516 0 Loop time of 0.581311 on 1 procs for 560 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 = -521.529944151 -521.535163689 -521.535163689 Force two-norm initial, final = 1.5619 8.78831e-05 Force max component initial, final = 1.28359 7.32084e-05 Final line search alpha, max atom move = 1 7.32084e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47492 | 0.47492 | 0.47492 | 0.0 | 81.70 Neigh | 0.041429 | 0.041429 | 0.041429 | 0.0 | 7.13 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 3.07 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.08 Other | | 0.0465 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70689 -521.45927 -521.45927 1067.5777 762.79629 803.15788 1636.7788 -521.45927 0 70700 -521.46238 -521.46238 -1338.434 -1366.8901 -1239.5765 -1408.8354 -521.46238 0 70800 -521.46416 -521.46416 27.716227 37.242875 33.670961 12.234844 -521.46416 0 70900 -521.46416 -521.46416 -0.74963464 -0.19338047 -0.31097485 -1.7445486 -521.46416 0 71000 -521.46416 -521.46416 -0.26300775 -0.57513377 -0.055641534 -0.15824795 -521.46416 0 71094 -521.46416 -521.46416 0.009764597 0.010020987 0.0093455071 0.0099272971 -521.46416 0 Loop time of 0.442122 on 1 procs for 405 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 = -521.459271412 -521.464163806 -521.464163806 Force two-norm initial, final = 1.49233 1.29982e-05 Force max component initial, final = 1.22173 7.48302e-06 Final line search alpha, max atom move = 1 7.48302e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36013 | 0.36013 | 0.36013 | 0.0 | 81.46 Neigh | 0.03248 | 0.03248 | 0.03248 | 0.0 | 7.35 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 3.05 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03557 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 72 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 : 71094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71094 -521.40561 -521.40561 806.58332 505.54446 652.78065 1261.4248 -521.40561 0 71100 -521.40707 -521.40707 -1304.5895 -2021.4393 -1746.3005 -146.02879 -521.40707 0 71200 -521.40864 -521.40864 -18.088078 -49.792351 -19.496906 15.025022 -521.40864 0 71300 -521.40866 -521.40866 0.18395202 0.31101487 0.099904618 0.14093657 -521.40866 0 71400 -521.40866 -521.40866 0.06218776 0.28404343 -0.12612873 0.028648576 -521.40866 0 71500 -521.40866 -521.40866 0.016497344 0.020727676 0.011661091 0.017103265 -521.40866 0 71600 -521.40866 -521.40866 0.00015897464 0.00041665458 -0.0010907629 0.0011510322 -521.40866 0 71700 -521.40866 -521.40866 0.00010447798 0.00013891156 0.00022331444 -4.8792058e-05 -521.40866 0 71800 -521.40866 -521.40866 8.6162923e-08 1.3854847e-07 4.8052272e-08 7.1888025e-08 -521.40866 0 71874 -521.40866 -521.40866 3.8960733e-08 3.1261973e-08 3.808129e-08 4.7538936e-08 -521.40866 0 Loop time of 0.851132 on 1 procs for 780 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 = -521.405608186 -521.408661364 -521.408661364 Force two-norm initial, final = 1.13872 5.92537e-11 Force max component initial, final = 0.941975 3.55005e-11 Final line search alpha, max atom move = 1 3.55005e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7191 | 0.7191 | 0.7191 | 0.0 | 84.49 Neigh | 0.038348 | 0.038348 | 0.038348 | 0.0 | 4.51 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 2.86 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.08 Other | | 0.06846 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 71874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71874 -521.36369 -521.36369 478.54885 177.86007 470.45614 787.33033 -521.36369 0 71900 -521.36473 -521.36473 -19.703128 233.7908 -133.40688 -159.4933 -521.36473 0 72000 -521.36494 -521.36494 -11.436133 -14.906939 -11.437958 -7.9635029 -521.36494 0 72100 -521.36494 -521.36494 0.12847683 -0.026190881 1.3497465 -0.93812509 -521.36494 0 72200 -521.36494 -521.36494 3.8149745e-05 0.00024005644 -1.3289753e-05 -0.00011231746 -521.36494 0 72300 -521.36494 -521.36494 3.185503e-07 3.5090324e-07 3.0145627e-07 3.032914e-07 -521.36494 0 72330 -521.36494 -521.36494 3.0074009e-08 -5.7545987e-08 8.6075944e-08 6.1692071e-08 -521.36494 0 Loop time of 0.506504 on 1 procs for 456 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 = -521.363687249 -521.364943117 -521.364943117 Force two-norm initial, final = 0.705931 1.02107e-10 Force max component initial, final = 0.58815 6.43109e-11 Final line search alpha, max atom move = 1 6.43109e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4148 | 0.4148 | 0.4148 | 0.0 | 81.89 Neigh | 0.03436 | 0.03436 | 0.03436 | 0.0 | 6.78 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 3.07 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.04129 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 72330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72330 -521.32903 -521.32903 222.71976 -64.277262 333.43911 398.99743 -521.32903 0 72400 -521.32934 -521.32934 -1.9426635 -0.41968656 -0.04385704 -5.3644468 -521.32934 0 72500 -521.32935 -521.32935 1.2097958 2.4322123 0.12315437 1.0740206 -521.32935 0 72600 -521.32935 -521.32935 0.28968498 0.12283011 0.71855705 0.027667763 -521.32935 0 72700 -521.32935 -521.32935 -0.12006386 -0.10844396 -0.12904785 -0.12269976 -521.32935 0 72800 -521.32935 -521.32935 2.5991286e-05 0.00030769706 -2.5873158e-05 -0.00020385004 -521.32935 0 72862 -521.32935 -521.32935 3.0436163e-07 -1.7505123e-05 4.9330213e-06 1.3485186e-05 -521.32935 0 Loop time of 0.573766 on 1 procs for 532 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.329025205 -521.329346685 -521.329346685 Force two-norm initial, final = 0.394656 1.69569e-08 Force max component initial, final = 0.298123 1.3082e-08 Final line search alpha, max atom move = 1 1.3082e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49062 | 0.49062 | 0.49062 | 0.0 | 85.51 Neigh | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.97 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 2.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04893 | | | 8.53 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: 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 : 72862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72862 -521.30056 -521.30056 77.496561 -170.88398 231.01024 172.36342 -521.30056 0 72900 -521.3006 -521.3006 -0.96699919 4.9153782 -1.728668 -6.0877078 -521.3006 0 73000 -521.30061 -521.30061 -3.0531694 -1.5264347 -4.6326771 -3.0003964 -521.30061 0 73100 -521.30061 -521.30061 -0.98996816 -1.5803965 -1.4600003 0.070492279 -521.30061 0 73200 -521.30061 -521.30061 -0.36093133 -0.67045243 -0.16439415 -0.2479474 -521.30061 0 73300 -521.30061 -521.30061 0.035790946 0.099940976 0.31210043 -0.30466857 -521.30061 0 73400 -521.30061 -521.30061 0.028724757 -0.039288097 0.020753582 0.10470879 -521.30061 0 73500 -521.30061 -521.30061 -0.0025327378 -0.028142478 0.073107617 -0.052563352 -521.30061 0 73508 -521.30061 -521.30061 0.057842189 -0.0082389943 0.14688354 0.034882023 -521.30061 0 Loop time of 0.80149 on 1 procs for 646 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 = -521.300560914 -521.30060834 -521.30060834 Force two-norm initial, final = 0.250958 0.000122037 Force max component initial, final = 0.172625 0.000109757 Final line search alpha, max atom move = 1 0.000109757 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71404 | 0.71404 | 0.71404 | 0.0 | 89.09 Neigh | 0.0097311 | 0.0097311 | 0.0097311 | 0.0 | 1.21 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 2.35 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.05808 | | | 7.25 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: 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 = 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 : 73508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73508 -521.27991 -521.27991 26.741677 -154.90326 126.59832 108.52997 -521.27991 0 73600 -521.27998 -521.27998 -0.050971726 -0.045448058 -0.12776027 0.020293146 -521.27998 0 73700 -521.27998 -521.27998 0.045531113 0.0051074515 0.060740031 0.070745858 -521.27998 0 73782 -521.27998 -521.27998 1.8863077e-05 1.7845169e-05 1.883062e-05 1.9913442e-05 -521.27998 0 Loop time of 0.316667 on 1 procs for 274 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 = -521.279913418 -521.279978711 -521.279978711 Force two-norm initial, final = 0.173923 2.64592e-08 Force max component initial, final = 0.115757 1.48806e-08 Final line search alpha, max atom move = 1 1.48806e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2802 | 0.2802 | 0.2802 | 0.0 | 88.48 Neigh | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.73 Comm | 0.0086136 | 0.0086136 | 0.0086136 | 0.0 | 2.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.08 Other | | 0.02527 | | | 7.98 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 = 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 : 73782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73782 -521.27001 -521.27001 23.410754 -73.647493 -10.061932 153.94169 -521.27001 0 73800 -521.27019 -521.27019 -9.4833403 -9.7941304 -9.4582451 -9.1976454 -521.27019 0 73900 -521.27019 -521.27019 1.6029146 1.6763912 3.2864117 -0.15405895 -521.27019 0 74000 -521.27019 -521.27019 0.74447396 0.22768214 1.0046836 1.0010561 -521.27019 0 74100 -521.27019 -521.27019 0.55092783 0.95877608 0.32819173 0.36581567 -521.27019 0 74200 -521.27019 -521.27019 -0.10566781 -0.52778377 0.097617515 0.11316282 -521.27019 0 74300 -521.27019 -521.27019 -0.056545847 -0.094231708 0.21890759 -0.29431342 -521.27019 0 74400 -521.27019 -521.27019 -0.024756707 -0.024014642 -0.04453139 -0.005724088 -521.27019 0 74500 -521.27019 -521.27019 4.0418426e-07 2.1818087e-05 1.353671e-05 -3.4142244e-05 -521.27019 0 74600 -521.27019 -521.27019 -7.289349e-08 -4.0119657e-08 3.7568163e-08 -2.1612898e-07 -521.27019 0 74680 -521.27019 -521.27019 -6.636468e-08 -1.2070466e-07 -5.5437724e-08 -2.2951654e-08 -521.27019 0 Loop time of 0.969437 on 1 procs for 898 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 = -521.270006499 -521.270189177 -521.270189177 Force two-norm initial, final = 0.142275 1.03936e-10 Force max component initial, final = 0.115038 9.02033e-11 Final line search alpha, max atom move = 1 9.02033e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84377 | 0.84377 | 0.84377 | 0.0 | 87.04 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 1.82 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.73 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.0805 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 74680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74680 -521.2735 -521.2735 12.299954 -4.6868424 -169.94798 211.53469 -521.2735 0 74700 -521.27384 -521.27384 -7.5129315 -9.3676095 -6.214569 -6.9566161 -521.27384 0 74800 -521.27384 -521.27384 -0.30935324 0.47745941 -1.2006789 -0.20484024 -521.27384 0 74900 -521.27384 -521.27384 0.013511699 0.0081548516 0.013741407 0.018638839 -521.27384 0 74927 -521.27384 -521.27384 -0.00011968721 0.00019819444 -0.00018751008 -0.000369746 -521.27384 0 Loop time of 0.282925 on 1 procs for 247 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.273499783 -521.273839513 -521.273839513 Force two-norm initial, final = 0.220049 3.72562e-07 Force max component initial, final = 0.158075 2.76279e-07 Final line search alpha, max atom move = 1 2.76279e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25012 | 0.25012 | 0.25012 | 0.0 | 88.40 Neigh | 0.003113 | 0.003113 | 0.003113 | 0.0 | 1.10 Comm | 0.0072062 | 0.0072062 | 0.0072062 | 0.0 | 2.55 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.08 Other | | 0.02219 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 74927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74927 -521.29049 -521.29049 -37.107693 -7.7732986 -299.30848 195.7587 -521.29049 0 75000 -521.291 -521.291 1.2969442 1.5107849 1.4419022 0.9381455 -521.291 0 75100 -521.291 -521.291 0.87811151 0.60480182 1.4548261 0.5747066 -521.291 0 75200 -521.291 -521.291 0.20634062 0.41205905 0.21885208 -0.011889263 -521.291 0 75300 -521.291 -521.291 -0.021478836 -0.56873725 0.26320592 0.24109482 -521.291 0 75400 -521.291 -521.291 -0.00025231307 0.00041203112 -0.00086183672 -0.00030713359 -521.291 0 75500 -521.291 -521.291 -7.5925873e-05 -0.00029607989 -0.00021187626 0.00028017853 -521.291 0 75524 -521.291 -521.291 0.00012562118 0.0001223161 0.00010841605 0.0001461314 -521.291 0 Loop time of 0.71984 on 1 procs for 597 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 = -521.290491646 -521.290995407 -521.290995407 Force two-norm initial, final = 0.286086 1.65232e-07 Force max component initial, final = 0.22366 1.09187e-07 Final line search alpha, max atom move = 1 1.09187e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61247 | 0.61247 | 0.61247 | 0.0 | 85.08 Neigh | 0.023009 | 0.023009 | 0.023009 | 0.0 | 3.20 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.58 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.06512 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 75524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75524 -521.31647 -521.31647 -118.84723 -96.643823 -352.24047 92.342592 -521.31647 0 75600 -521.31708 -521.31708 -0.80249182 -0.6992899 0.36264193 -2.0708275 -521.31708 0 75700 -521.31708 -521.31708 2.665255 1.1360631 4.1556623 2.7040397 -521.31708 0 75800 -521.31708 -521.31708 0.28373423 0.46262781 0.20176331 0.18681156 -521.31708 0 75900 -521.31708 -521.31708 -2.8130513 -2.7593345 -2.612865 -3.0669543 -521.31708 0 76000 -521.31708 -521.31708 -0.019015626 0.44281534 -0.37922571 -0.12063651 -521.31708 0 76100 -521.31708 -521.31708 0.091487743 0.131763 0.052619987 0.090080244 -521.31708 0 76200 -521.31708 -521.31708 -0.0021776174 -0.012291341 -0.012480225 0.018238713 -521.31708 0 76300 -521.31708 -521.31708 0.0011180086 -0.00065093559 0.0017038518 0.0023011096 -521.31708 0 76400 -521.31708 -521.31708 1.3055053e-06 -7.1998291e-06 4.5958864e-05 -3.4842518e-05 -521.31708 0 76500 -521.31708 -521.31708 -5.8691389e-08 -3.4938656e-08 -6.4162765e-08 -7.6972745e-08 -521.31708 0 76543 -521.31708 -521.31708 6.5940439e-08 1.0175923e-07 -2.016539e-07 2.9771599e-07 -521.31708 0 Loop time of 1.11097 on 1 procs for 1019 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.316467902 -521.317084353 -521.317084353 Force two-norm initial, final = 0.301614 2.80608e-10 Force max component initial, final = 0.263202 2.22437e-10 Final line search alpha, max atom move = 1 2.22437e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96205 | 0.96205 | 0.96205 | 0.0 | 86.60 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 1.86 Comm | 0.031235 | 0.031235 | 0.031235 | 0.0 | 2.81 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.09 Other | | 0.09581 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 76543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76543 -521.34237 -521.34237 -187.53206 -209.15019 -321.20742 -32.238579 -521.34237 0 76600 -521.34292 -521.34292 4.9119636 6.8248795 9.0322613 -1.12125 -521.34292 0 76700 -521.34292 -521.34292 2.7902212 5.2379805 -1.1630351 4.2957183 -521.34292 0 76800 -521.34292 -521.34292 3.5024689 -1.1331838 6.534092 5.1064984 -521.34292 0 76900 -521.34293 -521.34293 -2.3771696 -3.1268357 -1.9879309 -2.016742 -521.34293 0 77000 -521.34293 -521.34293 -0.078518583 0.6932899 -1.4678191 0.53897345 -521.34293 0 77100 -521.34293 -521.34293 -0.1470736 -0.74185584 -0.70659573 1.0072308 -521.34293 0 77200 -521.34293 -521.34293 -0.0411746 -0.41594811 0.13956783 0.15285648 -521.34293 0 77300 -521.34293 -521.34293 0.034840591 -0.29885269 0.24545443 0.15792004 -521.34293 0 77400 -521.34293 -521.34293 0.0092803213 0.045880457 0.040406707 -0.058446201 -521.34293 0 77500 -521.34293 -521.34293 0.0024093402 0.014333057 -0.011757399 0.0046523621 -521.34293 0 77600 -521.34293 -521.34293 0.00055297911 0.00059585562 0.00047383915 0.00058924257 -521.34293 0 77700 -521.34293 -521.34293 1.2966518e-07 -9.8871355e-08 2.3015163e-07 2.5771526e-07 -521.34293 0 77705 -521.34293 -521.34293 -3.9968068e-07 -4.1094019e-07 -3.0176469e-07 -4.8633717e-07 -521.34293 0 Loop time of 1.23448 on 1 procs for 1162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.342373374 -521.342927325 -521.342927325 Force two-norm initial, final = 0.303757 5.3086e-10 Force max component initial, final = 0.239994 3.63342e-10 Final line search alpha, max atom move = 1 3.63342e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 86.82 Neigh | 0.022382 | 0.022382 | 0.022382 | 0.0 | 1.81 Comm | 0.034265 | 0.034265 | 0.034265 | 0.0 | 2.78 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.09 Other | | 0.1047 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 77705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77705 -521.35736 -521.35736 -173.94015 -206.03965 -228.1181 -87.662695 -521.35736 0 77800 -521.35762 -521.35762 -7.589667 -11.774546 -12.434634 1.4401788 -521.35762 0 77900 -521.35762 -521.35762 0.32052659 0.30706991 0.64578999 0.008719858 -521.35762 0 77903 -521.35762 -521.35762 -0.12186152 -0.23293071 0.067224788 -0.19987864 -521.35762 0 Loop time of 0.230443 on 1 procs for 198 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 = -521.357363249 -521.357621418 -521.357621418 Force two-norm initial, final = 0.247406 0.000242007 Force max component initial, final = 0.170425 0.000174011 Final line search alpha, max atom move = 1 0.000174011 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18096 | 0.18096 | 0.18096 | 0.0 | 78.53 Neigh | 0.024423 | 0.024423 | 0.024423 | 0.0 | 10.60 Comm | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 3.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.08 Other | | 0.01745 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 77903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77903 -521.35404 -521.35404 -27.375909 64.417853 -109.55773 -36.987848 -521.35404 0 78000 -521.35406 -521.35406 -0.80772222 -3.4308251 0.7066683 0.30099012 -521.35406 0 78100 -521.35406 -521.35406 1.6464982 2.0638974 1.609716 1.2658813 -521.35406 0 78200 -521.35406 -521.35406 0.16199894 -0.20878821 0.00091830711 0.69386672 -521.35406 0 78300 -521.35406 -521.35406 0.0022523538 0.0050396735 -0.01061488 0.012332268 -521.35406 0 78400 -521.35406 -521.35406 0.01278442 0.0066687788 -0.00087695041 0.032561433 -521.35406 0 78500 -521.35406 -521.35406 0.018748867 0.012762645 0.03766695 0.0058170063 -521.35406 0 78600 -521.35406 -521.35406 0.012804704 0.011279524 0.012753268 0.014381318 -521.35406 0 78679 -521.35406 -521.35406 1.2736166e-05 9.1508775e-05 1.1515769e-05 -6.4816045e-05 -521.35406 0 Loop time of 0.876292 on 1 procs for 776 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 = -521.354040663 -521.354059608 -521.354059608 Force two-norm initial, final = 0.100615 8.43675e-08 Force max component initial, final = 0.0818432 6.83572e-08 Final line search alpha, max atom move = 1 6.83572e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77949 | 0.77949 | 0.77949 | 0.0 | 88.95 Neigh | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 0.33 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 2.54 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.07075 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 78679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78679 -521.33369 -521.33369 211.04207 546.50887 -8.0463401 94.663682 -521.33369 0 78700 -521.33414 -521.33414 3.3113301 156.36154 -34.97062 -111.45693 -521.33414 0 78800 -521.33417 -521.33417 0.32714234 0.40568901 0.33296679 0.24277122 -521.33417 0 78900 -521.33417 -521.33417 0.0077550355 -0.02054998 -0.012494562 0.056309649 -521.33417 0 79000 -521.33417 -521.33417 -0.013333698 0.047166982 0.0072129905 -0.094381067 -521.33417 0 79058 -521.33417 -521.33417 -0.0043147645 -0.00057289066 0.029734793 -0.042106196 -521.33417 0 Loop time of 0.406659 on 1 procs for 379 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.333687512 -521.334169509 -521.334169509 Force two-norm initial, final = 0.423675 4.13397e-05 Force max component initial, final = 0.408256 3.14569e-05 Final line search alpha, max atom move = 1 3.14569e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34286 | 0.34286 | 0.34286 | 0.0 | 84.31 Neigh | 0.017957 | 0.017957 | 0.017957 | 0.0 | 4.42 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 2.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.08 Other | | 0.03353 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 79058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79058 -521.30584 -521.30584 331.98892 742.35357 38.876501 214.7367 -521.30584 0 79100 -521.30743 -521.30743 6.0082999 -10.046031 -7.5747958 35.645727 -521.30743 0 79200 -521.30747 -521.30747 -1.27247 -1.0741059 -1.0614097 -1.6818943 -521.30747 0 79300 -521.30747 -521.30747 -2.2495955 -2.6060121 -3.1427954 -0.99997896 -521.30747 0 79400 -521.30747 -521.30747 -0.9073271 -0.049314383 -1.12441 -1.5482569 -521.30747 0 79500 -521.30747 -521.30747 0.025771374 -0.2982054 0.33518394 0.040335581 -521.30747 0 79573 -521.30747 -521.30747 0.034199447 -0.11862147 -0.14157026 0.36279007 -521.30747 0 Loop time of 0.541813 on 1 procs for 515 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 = -521.305837909 -521.307472816 -521.307472816 Force two-norm initial, final = 0.600234 0.00032567 Force max component initial, final = 0.554615 0.000271071 Final line search alpha, max atom move = 1 0.000271071 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44832 | 0.44832 | 0.44832 | 0.0 | 82.74 Neigh | 0.034599 | 0.034599 | 0.034599 | 0.0 | 6.39 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 2.95 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04233 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 79573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79573 -521.27939 -521.27939 211.87477 334.19783 30.69382 270.73265 -521.27939 0 79600 -521.28175 -521.28175 -216.76574 -158.69689 -355.13424 -136.4661 -521.28175 0 79700 -521.28191 -521.28191 -7.0687887 -1.901759 -8.9267202 -10.377887 -521.28191 0 79800 -521.28191 -521.28191 -0.085263726 -0.043713714 -0.097071907 -0.11500556 -521.28191 0 79871 -521.28191 -521.28191 -0.021325016 -0.023243881 -0.023146455 -0.01758471 -521.28191 0 Loop time of 0.337947 on 1 procs for 298 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 = -521.27939224 -521.281910739 -521.281910739 Force two-norm initial, final = 0.381571 2.8167e-05 Force max component initial, final = 0.249729 1.73713e-05 Final line search alpha, max atom move = 1 1.73713e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27087 | 0.27087 | 0.27087 | 0.0 | 80.15 Neigh | 0.030092 | 0.030092 | 0.030092 | 0.0 | 8.90 Comm | 0.01054 | 0.01054 | 0.01054 | 0.0 | 3.12 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.08 Other | | 0.02612 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 61 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 : 79871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79871 -521.25609 -521.25609 34.876317 -236.81392 -1.6430989 343.08597 -521.25609 0 79900 -521.25908 -521.25908 13.513459 49.952128 15.235594 -24.647344 -521.25908 0 80000 -521.25923 -521.25923 3.7015971 1.3926802 -1.0549559 10.767067 -521.25923 0 80100 -521.25923 -521.25923 0.1023192 0.076763182 0.23296025 -0.0027658155 -521.25923 0 80200 -521.25923 -521.25923 -2.38086e-05 -1.1635882e-05 -3.525419e-05 -2.4535728e-05 -521.25923 0 80300 -521.25923 -521.25923 1.4919487e-06 1.8603888e-06 1.5214761e-06 1.0939812e-06 -521.25923 0 80352 -521.25923 -521.25923 4.5068076e-09 -1.9735516e-08 2.9174396e-08 4.0815425e-09 -521.25923 0 Loop time of 0.537053 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.256090691 -521.25923255 -521.25923255 Force two-norm initial, final = 0.387279 2.72206e-11 Force max component initial, final = 0.256423 2.18086e-11 Final line search alpha, max atom move = 1 2.18086e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43482 | 0.43482 | 0.43482 | 0.0 | 80.96 Neigh | 0.043085 | 0.043085 | 0.043085 | 0.0 | 8.02 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 3.06 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04218 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80352 -521.23407 -521.23407 38.479883 -370.37309 -31.958875 517.77161 -521.23407 0 80400 -521.23806 -521.23806 -67.074218 -77.599526 -69.666873 -53.956256 -521.23806 0 80500 -521.23815 -521.23815 -5.2875428 -6.8740416 -6.0782114 -2.9103753 -521.23815 0 80600 -521.23815 -521.23815 -1.822078 -2.270448 -1.0339952 -2.1617908 -521.23815 0 80700 -521.23815 -521.23815 -0.80462778 -1.1569548 0.21962423 -1.4765528 -521.23815 0 80800 -521.23815 -521.23815 0.24912066 -1.2418829 1.43434 0.55490485 -521.23815 0 80900 -521.23815 -521.23815 0.000821742 0.0012728902 0.00055033925 0.00064199658 -521.23815 0 81000 -521.23815 -521.23815 1.9001394e-05 2.629779e-05 1.0697439e-05 2.0008952e-05 -521.23815 0 81100 -521.23815 -521.23815 -4.5163606e-07 -4.6271731e-07 -5.2968561e-07 -3.6250526e-07 -521.23815 0 81112 -521.23815 -521.23815 4.5057502e-09 1.2778373e-10 1.1161494e-08 2.2279729e-09 -521.23815 0 Loop time of 0.824105 on 1 procs for 760 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 = -521.234070351 -521.23815265 -521.23815265 Force two-norm initial, final = 0.542988 4.54498e-11 Force max component initial, final = 0.387051 8.39348e-12 Final line search alpha, max atom move = 1 8.39348e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70575 | 0.70575 | 0.70575 | 0.0 | 85.64 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.00 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06919 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 81112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81112 -521.21192 -521.21192 213.50286 -54.302906 -52.358184 747.16967 -521.21192 0 81200 -521.21711 -521.21711 36.555999 45.20108 41.677182 22.789736 -521.21711 0 81300 -521.21713 -521.21713 1.3636287 1.6534127 -0.38200979 2.8194832 -521.21713 0 81400 -521.21713 -521.21713 1.5355755 -0.13035745 2.6856949 2.051389 -521.21713 0 81500 -521.21713 -521.21713 1.0155381 1.353343 0.60949155 1.0837798 -521.21713 0 81600 -521.21713 -521.21713 0.017785685 0.018071501 0.0159141 0.019371455 -521.21713 0 81639 -521.21713 -521.21713 -0.00035760544 -0.00041653303 0.00056941933 -0.0012257026 -521.21713 0 Loop time of 0.554749 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 = -521.211922283 -521.217134728 -521.217134728 Force two-norm initial, final = 0.633089 1.88446e-06 Force max component initial, final = 0.558642 9.16331e-07 Final line search alpha, max atom move = 1 9.16331e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47078 | 0.47078 | 0.47078 | 0.0 | 84.86 Neigh | 0.022095 | 0.022095 | 0.022095 | 0.0 | 3.98 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 2.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04535 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 81639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81639 -521.18865 -521.18865 354.97832 249.85651 -74.027762 889.10622 -521.18865 0 81700 -521.19427 -521.19427 -108.75931 -146.07302 16.136271 -196.34119 -521.19427 0 81800 -521.19434 -521.19434 1.9649513 1.6422203 1.8024512 2.4501823 -521.19434 0 81900 -521.19434 -521.19434 0.40078857 0.41964077 0.45381119 0.32891374 -521.19434 0 82000 -521.19434 -521.19434 0.036365925 0.017746069 0.29347051 -0.2021188 -521.19434 0 82100 -521.19434 -521.19434 -0.0007343911 -0.0046128315 -0.010024536 0.012434195 -521.19434 0 82200 -521.19434 -521.19434 4.5974647e-09 -2.4093101e-06 2.2876191e-06 1.3548343e-07 -521.19434 0 82259 -521.19434 -521.19434 -1.1293287e-08 2.4352584e-09 -6.1430827e-08 2.5115708e-08 -521.19434 0 Loop time of 0.722048 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.188650669 -521.194336037 -521.194336037 Force two-norm initial, final = 0.757252 4.98483e-11 Force max component initial, final = 0.664935 4.5957e-11 Final line search alpha, max atom move = 1 4.5957e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59198 | 0.59198 | 0.59198 | 0.0 | 81.99 Neigh | 0.047653 | 0.047653 | 0.047653 | 0.0 | 6.60 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 3.01 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.05988 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 82259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82259 -521.16247 -521.16247 351.59869 297.74487 -110.79 867.84118 -521.16247 0 82300 -521.16729 -521.16729 21.92104 -27.037972 95.297251 -2.4961599 -521.16729 0 82400 -521.16754 -521.16754 1.097791 0.87506978 1.0608094 1.3574937 -521.16754 0 82500 -521.16754 -521.16754 0.0227206 -0.019838788 0.036944686 0.051055903 -521.16754 0 82600 -521.16754 -521.16754 -0.030571845 0.060370664 -0.2343957 0.0823095 -521.16754 0 82700 -521.16754 -521.16754 3.3744903e-05 0.00022784585 -0.00010011712 -2.6494022e-05 -521.16754 0 82800 -521.16754 -521.16754 -8.4754504e-09 8.6918012e-10 -4.5269545e-09 -2.1768577e-08 -521.16754 0 82862 -521.16754 -521.16754 -3.006005e-08 7.5740149e-10 -3.0156488e-08 -6.0781062e-08 -521.16754 0 Loop time of 0.724287 on 1 procs for 603 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 = -521.162473397 -521.167541407 -521.167541407 Force two-norm initial, final = 0.750247 5.14402e-11 Force max component initial, final = 0.649219 4.54673e-11 Final line search alpha, max atom move = 1 4.54673e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60108 | 0.60108 | 0.60108 | 0.0 | 82.99 Neigh | 0.041385 | 0.041385 | 0.041385 | 0.0 | 5.71 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 2.93 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.05984 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 82862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82862 -521.13156 -521.13156 193.3655 74.091876 -176.64905 682.65366 -521.13156 0 82900 -521.13506 -521.13506 25.543704 53.452556 23.539157 -0.3606012 -521.13506 0 83000 -521.13522 -521.13522 -1.9197786 -1.3018109 3.1063157 -7.5638408 -521.13522 0 83100 -521.13522 -521.13522 -4.0353806 -2.9560538 -5.5799492 -3.570139 -521.13522 0 83200 -521.13522 -521.13522 -1.2225176 -1.353325 -0.85641757 -1.4578103 -521.13522 0 83300 -521.13522 -521.13522 0.089080255 0.080699259 0.093781149 0.092760357 -521.13522 0 83382 -521.13522 -521.13522 0.00015463072 5.1934245e-05 0.00023678524 0.00017517268 -521.13522 0 Loop time of 0.79412 on 1 procs for 520 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 = -521.131563745 -521.135219288 -521.135219288 Force two-norm initial, final = 0.588208 2.92035e-07 Force max component initial, final = 0.510821 1.77224e-07 Final line search alpha, max atom move = 1 1.77224e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65051 | 0.65051 | 0.65051 | 0.0 | 81.92 Neigh | 0.042676 | 0.042676 | 0.042676 | 0.0 | 5.37 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 2.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.0809 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 83382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83382 -521.09549 -521.09549 -75.459494 -334.33012 -276.04188 383.99351 -521.09549 0 83400 -521.09748 -521.09748 -36.747265 -232.92293 -76.367803 199.04893 -521.09748 0 83500 -521.09759 -521.09759 -6.9008344 -5.0721843 -7.212979 -8.41734 -521.09759 0 83600 -521.0976 -521.0976 -0.63783469 -0.60311501 -0.69055846 -0.61983061 -521.0976 0 83700 -521.0976 -521.0976 0.013276762 0.025979678 -0.026514838 0.040365446 -521.0976 0 83800 -521.0976 -521.0976 -0.00053350638 -0.00029504322 -0.00085949245 -0.00044598348 -521.0976 0 83900 -521.0976 -521.0976 -3.5982221e-08 -2.4197171e-07 6.9636397e-08 6.4388647e-08 -521.0976 0 83950 -521.0976 -521.0976 6.3759474e-09 9.4633402e-09 8.4945573e-09 1.1699447e-09 -521.0976 0 Loop time of 0.839056 on 1 procs for 568 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 = -521.095485537 -521.097595685 -521.097595685 Force two-norm initial, final = 0.478254 1.10655e-11 Force max component initial, final = 0.287395 7.08402e-12 Final line search alpha, max atom move = 1 7.08402e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69725 | 0.69725 | 0.69725 | 0.0 | 83.10 Neigh | 0.033747 | 0.033747 | 0.033747 | 0.0 | 4.02 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.55 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.07 Other | | 0.07756 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 83950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83950 -521.05636 -521.05636 -361.13962 -759.01399 -389.00564 64.600774 -521.05636 0 84000 -521.05736 -521.05736 -6.2064801 -4.7157374 -8.8607822 -5.0429206 -521.05736 0 84100 -521.05736 -521.05736 -4.2831151 -5.2941536 -2.3135689 -5.2416228 -521.05736 0 84200 -521.05736 -521.05736 -2.1159371 -3.956528 -0.90702874 -1.4842545 -521.05736 0 84300 -521.05736 -521.05736 -1.3229663 -0.92116978 -0.40461732 -2.6431119 -521.05736 0 84400 -521.05736 -521.05736 0.078600738 0.72990242 -0.27116896 -0.22293125 -521.05736 0 84500 -521.05736 -521.05736 -2.281478e-05 0.00021191868 -9.0106363e-05 -0.00019025666 -521.05736 0 84600 -521.05736 -521.05736 -9.0782527e-07 -2.0291423e-06 2.1344545e-07 -9.0777898e-07 -521.05736 0 84700 -521.05736 -521.05736 2.2733632e-08 -4.5634591e-08 4.363168e-08 7.0203807e-08 -521.05736 0 84800 -521.05736 -521.05736 -4.0818946e-09 -1.5608542e-08 2.6730538e-08 -2.3367679e-08 -521.05736 0 84839 -521.05736 -521.05736 1.6873974e-08 2.4069927e-08 -2.8131037e-08 5.4683034e-08 -521.05736 0 Loop time of 1.07289 on 1 procs for 889 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 = -521.056364154 -521.057364945 -521.057364945 Force two-norm initial, final = 0.657058 5.27047e-11 Force max component initial, final = 0.568128 4.0924e-11 Final line search alpha, max atom move = 1 4.0924e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90617 | 0.90617 | 0.90617 | 0.0 | 84.46 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 2.48 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 2.71 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.09 Other | | 0.11 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 84839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84839 -521.01858 -521.01858 -538.10847 -980.27201 -471.96733 -162.08605 -521.01858 0 84900 -521.01904 -521.01904 2.4244232 5.6365542 -2.3733126 4.010028 -521.01904 0 85000 -521.01904 -521.01904 0.11815178 0.10184035 0.12015549 0.1324595 -521.01904 0 85100 -521.01904 -521.01904 5.9477432e-05 0.00020141317 -0.00010870684 8.5725976e-05 -521.01904 0 85200 -521.01904 -521.01904 -2.3053797e-07 -4.2763693e-07 -5.9448816e-08 -2.0452815e-07 -521.01904 0 85300 -521.01904 -521.01904 -3.6203903e-09 -5.8637055e-09 -2.1821329e-09 -2.8153327e-09 -521.01904 0 85318 -521.01904 -521.01904 -4.0614625e-09 -5.7275896e-09 -1.9438068e-09 -4.5129911e-09 -521.01904 0 Loop time of 0.566806 on 1 procs for 479 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 = -521.018577856 -521.019042117 -521.019042117 Force two-norm initial, final = 0.829848 1.52509e-11 Force max component initial, final = 0.73373 4.2875e-12 Final line search alpha, max atom move = 1 4.2875e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48755 | 0.48755 | 0.48755 | 0.0 | 86.02 Neigh | 0.012302 | 0.012302 | 0.012302 | 0.0 | 2.17 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.84 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05019 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 85318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85318 -520.98666 -520.98666 -516.04579 -847.207 -483.76307 -217.16729 -520.98666 0 85400 -520.98691 -520.98691 -0.30919137 0.89655771 -4.6987957 2.8746639 -520.98691 0 85500 -520.98691 -520.98691 0.57404606 1.3638202 0.29722947 0.06108854 -520.98691 0 85600 -520.98691 -520.98691 0.60971272 0.72767458 0.43608083 0.66538276 -520.98691 0 85700 -520.98691 -520.98691 -0.44303081 -0.75377629 -0.12270296 -0.45261318 -520.98691 0 85800 -520.98691 -520.98691 -0.32313821 -0.082186661 -0.27546226 -0.6117657 -520.98691 0 85900 -520.98691 -520.98691 -0.2195041 -0.18792339 -0.52478489 0.054195998 -520.98691 0 86000 -520.98691 -520.98691 -0.32568535 -0.61139576 -0.18009197 -0.18556833 -520.98691 0 86100 -520.98691 -520.98691 -0.022572576 0.013248884 -0.018993567 -0.061973044 -520.98691 0 86200 -520.98691 -520.98691 0.00012863752 0.00012973745 9.433371e-05 0.00016184139 -520.98691 0 86300 -520.98691 -520.98691 2.6960864e-08 3.3245122e-09 2.4396287e-08 5.3161793e-08 -520.98691 0 86315 -520.98691 -520.98691 -7.6385867e-09 -6.0857524e-09 -9.4352057e-09 -7.394802e-09 -520.98691 0 Loop time of 1.17535 on 1 procs for 997 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.986660929 -520.986909133 -520.986909133 Force two-norm initial, final = 0.751862 1.33202e-11 Force max component initial, final = 0.634072 7.06097e-12 Final line search alpha, max atom move = 1 7.06097e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 87.41 Neigh | 0.0086403 | 0.0086403 | 0.0086403 | 0.0 | 0.74 Comm | 0.032627 | 0.032627 | 0.032627 | 0.0 | 2.78 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.09 Other | | 0.1054 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 86315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86315 -520.96343 -520.96343 -323.77566 -431.19392 -428.38524 -111.74782 -520.96343 0 86400 -520.96357 -520.96357 0.20165773 2.1348359 -1.4737273 -0.056135421 -520.96357 0 86500 -520.96357 -520.96357 0.51206225 0.7236341 0.45783051 0.35472214 -520.96357 0 86600 -520.96357 -520.96357 0.41444776 0.78079886 -0.086103467 0.54864789 -520.96357 0 86700 -520.96357 -520.96357 -0.76744137 -0.8786634 -0.56691118 -0.85674955 -520.96357 0 86774 -520.96357 -520.96357 -0.10206689 0.031653774 -0.10788309 -0.22997135 -520.96357 0 Loop time of 0.553369 on 1 procs for 459 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 = -520.963427535 -520.963566769 -520.963566769 Force two-norm initial, final = 0.466039 0.00022528 Force max component initial, final = 0.322682 0.000172078 Final line search alpha, max atom move = 1 0.000172078 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46679 | 0.46679 | 0.46679 | 0.0 | 84.35 Neigh | 0.022235 | 0.022235 | 0.022235 | 0.0 | 4.02 Comm | 0.016023 | 0.016023 | 0.016023 | 0.0 | 2.90 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.04776 | | | 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: 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 = 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 : 86774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86774 -520.95036 -520.95036 -101.53694 16.872293 -355.81958 34.336479 -520.95036 0 86800 -520.95044 -520.95044 -4.6968479 -5.4960955 -4.0966501 -4.4977981 -520.95044 0 86900 -520.95045 -520.95045 -1.7844053 -0.69973683 -3.3925398 -1.2609393 -520.95045 0 87000 -520.95045 -520.95045 -2.0202666 -2.9575078 -3.9084329 0.80514096 -520.95045 0 87100 -520.95045 -520.95045 -1.0333655 -0.34136528 -1.2420595 -1.5166717 -520.95045 0 87200 -520.95045 -520.95045 0.27965908 0.26722623 0.30253265 0.26921835 -520.95045 0 87300 -520.95045 -520.95045 0.03005827 0.091335587 0.08700784 -0.088168617 -520.95045 0 87362 -520.95045 -520.95045 0.015670026 0.010163182 0.017108987 0.01973791 -520.95045 0 Loop time of 0.742155 on 1 procs for 588 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 = -520.950360317 -520.950447576 -520.950447576 Force two-norm initial, final = 0.270468 2.16416e-05 Force max component initial, final = 0.266261 1.47691e-05 Final line search alpha, max atom move = 1 1.47691e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63739 | 0.63739 | 0.63739 | 0.0 | 85.88 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 1.97 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 2.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.07138 | | | 9.62 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87362 -520.94848 -520.94848 26.347111 307.34562 -297.83077 69.52648 -520.94848 0 87400 -520.94851 -520.94851 0.30667201 -0.29447211 1.1210579 0.093430271 -520.94851 0 87500 -520.94851 -520.94851 0.28773702 0.56240166 -0.82930889 1.1301183 -520.94851 0 87600 -520.94851 -520.94851 -0.38832128 -0.026709465 -0.90765731 -0.23059707 -520.94851 0 87700 -520.94851 -520.94851 -0.34337957 -0.39432994 -0.57595991 -0.059848851 -520.94851 0 87800 -520.94851 -520.94851 0.058625388 0.052696345 0.054418046 0.068761772 -520.94851 0 87900 -520.94851 -520.94851 3.8979755e-05 -6.5983348e-05 -5.6586423e-05 0.00023950904 -520.94851 0 88000 -520.94851 -520.94851 9.1049502e-06 9.9593359e-06 9.6858351e-06 7.6696796e-06 -520.94851 0 88100 -520.94851 -520.94851 -4.2855348e-08 -5.1805881e-08 -2.7048047e-08 -4.9712115e-08 -520.94851 0 88153 -520.94851 -520.94851 -9.5458263e-09 1.7837706e-10 -2.7559857e-08 -1.2559987e-09 -520.94851 0 Loop time of 0.907351 on 1 procs for 791 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 = -520.948477191 -520.948514933 -520.948514933 Force two-norm initial, final = 0.324683 2.11718e-11 Force max component initial, final = 0.229989 2.0626e-11 Final line search alpha, max atom move = 1 2.0626e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79629 | 0.79629 | 0.79629 | 0.0 | 87.76 Neigh | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.33 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 2.79 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.09 Other | | 0.08181 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 88153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88153 -520.95828 -520.95828 63.324778 465.50149 -231.13378 -44.393378 -520.95828 0 88200 -520.95836 -520.95836 3.8692455 4.2702861 -0.34993746 7.6873877 -520.95836 0 88300 -520.95836 -520.95836 0.67659783 1.5406695 2.8098486 -2.3207246 -520.95836 0 88400 -520.95836 -520.95836 0.20700005 0.13622654 0.34133448 0.14343913 -520.95836 0 88500 -520.95836 -520.95836 0.13781671 0.038296655 0.14583268 0.22932079 -520.95836 0 88600 -520.95836 -520.95836 -0.017548885 0.013360646 0.0058078633 -0.071815165 -520.95836 0 88700 -520.95836 -520.95836 0.00072852679 0.021832964 0.018686176 -0.03833356 -520.95836 0 88800 -520.95836 -520.95836 -0.00082678176 0.023031483 0.0042195803 -0.029731409 -520.95836 0 88900 -520.95836 -520.95836 -0.0056175779 0.0096931052 -0.0029544184 -0.023591421 -520.95836 0 89000 -520.95836 -520.95836 0.00023395081 0.00083565415 -0.00085911248 0.00072531076 -520.95836 0 89074 -520.95836 -520.95836 -4.2638942e-05 -8.3361196e-05 -5.5630161e-05 1.1074532e-05 -520.95836 0 Loop time of 1.0527 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 = -520.958277362 -520.958359806 -520.958359806 Force two-norm initial, final = 0.39148 7.62928e-08 Force max component initial, final = 0.348345 6.23717e-08 Final line search alpha, max atom move = 1 6.23717e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92031 | 0.92031 | 0.92031 | 0.0 | 87.42 Neigh | 0.0065222 | 0.0065222 | 0.0065222 | 0.0 | 0.62 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 2.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.09548 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89074 -520.98035 -520.98035 101.853 630.7855 -120.14817 -205.07831 -520.98035 0 89100 -520.98062 -520.98062 50.236103 64.787712 36.688322 49.232275 -520.98062 0 89200 -520.98064 -520.98064 -1.6664666 -2.0176933 -2.4562301 -0.52547648 -520.98064 0 89300 -520.98064 -520.98064 0.13085134 0.24060957 0.23174304 -0.079798592 -520.98064 0 89400 -520.98064 -520.98064 0.0068062314 0.0071631698 0.0055115915 0.0077439331 -520.98064 0 89500 -520.98064 -520.98064 7.3204585e-09 2.9716121e-08 5.9050388e-09 -1.3659784e-08 -520.98064 0 89528 -520.98064 -520.98064 -9.8327057e-08 -1.0585399e-07 -1.4248301e-07 -4.6644175e-08 -520.98064 0 Loop time of 0.536856 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.980346002 -520.98064274 -520.98064274 Force two-norm initial, final = 0.508267 1.4044e-10 Force max component initial, final = 0.472028 1.06629e-10 Final line search alpha, max atom move = 1 1.06629e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45183 | 0.45183 | 0.45183 | 0.0 | 84.16 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 4.08 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 2.93 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04682 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 89528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89528 -521.01546 -521.01546 169.4837 825.96355 16.777516 -334.28997 -521.01546 0 89600 -521.01606 -521.01606 13.087994 10.275067 16.771913 12.217002 -521.01606 0 89700 -521.01607 -521.01607 -0.12434284 -0.74566104 0.75428639 -0.38165388 -521.01607 0 89800 -521.01607 -521.01607 0.027445092 0.04246315 0.0057482841 0.034123843 -521.01607 0 89900 -521.01607 -521.01607 -1.076707e-06 -0.0003129009 -6.235798e-05 0.00037202876 -521.01607 0 90000 -521.01607 -521.01607 -3.6661957e-07 -2.9751638e-07 -3.5031683e-07 -4.5202549e-07 -521.01607 0 90051 -521.01607 -521.01607 -6.6955829e-09 -4.2764897e-09 -4.2573773e-09 -1.1552882e-08 -521.01607 0 Loop time of 0.626703 on 1 procs for 523 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 = -521.015464626 -521.016068865 -521.016068865 Force two-norm initial, final = 0.673114 1.12588e-11 Force max component initial, final = 0.618066 8.64644e-12 Final line search alpha, max atom move = 1 8.64644e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52194 | 0.52194 | 0.52194 | 0.0 | 83.28 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 5.00 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 2.98 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05406 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 90051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90051 -521.06321 -521.06321 190.94787 911.6055 114.12703 -452.88891 -521.06321 0 90100 -521.06422 -521.06422 -9.8408278 -6.6788068 15.316066 -38.159743 -521.06422 0 90200 -521.06424 -521.06424 -0.14737277 -0.14910687 -0.084886795 -0.20812464 -521.06424 0 90300 -521.06424 -521.06424 -0.0020438316 -0.0027369965 -0.0009056654 -0.0024888329 -521.06424 0 90400 -521.06424 -521.06424 -4.1595029e-06 -7.5739465e-06 -6.7697397e-06 1.8651776e-06 -521.06424 0 90500 -521.06424 -521.06424 1.9372095e-09 -3.8367684e-09 1.3687514e-08 -4.0391176e-09 -521.06424 0 90584 -521.06424 -521.06424 -1.4860101e-08 -7.1620926e-09 -2.0924802e-08 -1.6493407e-08 -521.06424 0 Loop time of 0.645915 on 1 procs for 533 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 = -521.063211557 -521.064244221 -521.064244221 Force two-norm initial, final = 0.776436 2.15805e-11 Force max component initial, final = 0.682132 1.56576e-11 Final line search alpha, max atom move = 1 1.56576e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54049 | 0.54049 | 0.54049 | 0.0 | 83.68 Neigh | 0.029215 | 0.029215 | 0.029215 | 0.0 | 4.52 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.92 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.09 Other | | 0.05662 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 90584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90584 -521.1209 -521.1209 97.850346 769.62134 127.15099 -603.22129 -521.1209 0 90600 -521.12243 -521.12243 -37.560674 -40.03448 -63.581521 -9.0660215 -521.12243 0 90700 -521.12264 -521.12264 1.1070148 1.0002618 1.2256858 1.0950969 -521.12264 0 90800 -521.12264 -521.12264 0.8945586 0.7325056 2.5813131 -0.63014285 -521.12264 0 90900 -521.12264 -521.12264 0.00064170064 -0.0055905531 0.00029257888 0.0072230762 -521.12264 0 91000 -521.12264 -521.12264 5.1547896e-09 1.2809813e-06 -1.4336216e-07 -1.1221547e-06 -521.12264 0 91061 -521.12264 -521.12264 2.7702548e-09 3.9519006e-10 2.9509815e-09 4.9645927e-09 -521.12264 0 Loop time of 0.574449 on 1 procs for 477 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 = -521.120899535 -521.122639073 -521.122639073 Force two-norm initial, final = 0.756457 1.23974e-11 Force max component initial, final = 0.575869 3.7155e-12 Final line search alpha, max atom move = 1 3.7155e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47216 | 0.47216 | 0.47216 | 0.0 | 82.19 Neigh | 0.034973 | 0.034973 | 0.034973 | 0.0 | 6.09 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 3.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04918 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 91061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91061 -521.1842 -521.1842 -100.52162 434.25885 67.633914 -803.45763 -521.1842 0 91100 -521.18701 -521.18701 -9.4280828 -10.973181 -7.338335 -9.9727328 -521.18701 0 91200 -521.18708 -521.18708 -5.5389991 -4.6030478 -4.7597232 -7.2542262 -521.18708 0 91300 -521.18708 -521.18708 -0.00094360518 0.043135877 -0.048883872 0.0029171797 -521.18708 0 91400 -521.18708 -521.18708 1.9672475e-05 -3.6172013e-05 -1.7115998e-05 0.00011230543 -521.18708 0 91500 -521.18708 -521.18708 1.0368834e-07 9.7416035e-08 1.0001469e-07 1.136343e-07 -521.18708 0 91537 -521.18708 -521.18708 2.7809677e-11 -2.8061037e-11 -1.1168029e-09 1.228293e-09 -521.18708 0 Loop time of 0.569754 on 1 procs for 476 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 = -521.184198543 -521.187076516 -521.187076516 Force two-norm initial, final = 0.718765 3.34358e-12 Force max component initial, final = 0.601144 1.283e-12 Final line search alpha, max atom move = 1 1.283e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4705 | 0.4705 | 0.4705 | 0.0 | 82.58 Neigh | 0.032564 | 0.032564 | 0.032564 | 0.0 | 5.72 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.08 Other | | 0.04897 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 91537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91537 -521.24886 -521.24886 -343.06103 40.400228 -23.4842 -1046.0991 -521.24886 0 91600 -521.25326 -521.25326 20.633999 -1.6500326 32.606648 30.945383 -521.25326 0 91700 -521.25331 -521.25331 0.046885566 -0.26742051 -0.53325984 0.94133704 -521.25331 0 91800 -521.25331 -521.25331 0.71800576 0.65286546 0.68397241 0.8171794 -521.25331 0 91900 -521.25331 -521.25331 -0.00024632227 -0.00027924441 -0.00021218914 -0.00024753325 -521.25331 0 91913 -521.25331 -521.25331 -8.0612942e-07 9.6608491e-07 -3.35412e-06 -3.0353134e-08 -521.25331 0 Loop time of 0.467903 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.248863292 -521.253308672 -521.253308672 Force two-norm initial, final = 0.827835 1.02845e-08 Force max component initial, final = 0.782579 2.67939e-09 Final line search alpha, max atom move = 1 2.67939e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37599 | 0.37599 | 0.37599 | 0.0 | 80.36 Neigh | 0.037482 | 0.037482 | 0.037482 | 0.0 | 8.01 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 3.14 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03927 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 91913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91913 -521.31209 -521.31209 -556.86892 -265.26592 -112.0231 -1293.3177 -521.31209 0 92000 -521.31813 -521.31813 -19.982241 -37.651991 26.198473 -48.493206 -521.31813 0 92100 -521.31825 -521.31825 -8.0962216 -16.8048 -1.6343346 -5.84953 -521.31825 0 92200 -521.31825 -521.31825 -1.244812 -0.10035821 -2.3220783 -1.3119996 -521.31825 0 92300 -521.31825 -521.31825 0.017507544 0.0053377357 0.018686361 0.028498537 -521.31825 0 92400 -521.31825 -521.31825 1.9817132e-05 0.00012816698 -2.120125e-05 -4.7514335e-05 -521.31825 0 92500 -521.31825 -521.31825 3.7070779e-07 4.7081281e-07 4.8506272e-07 1.5624784e-07 -521.31825 0 92600 -521.31825 -521.31825 6.7881328e-09 6.0070534e-09 7.0767586e-09 7.2805864e-09 -521.31825 0 92637 -521.31825 -521.31825 9.3457976e-09 1.0446118e-08 7.7267423e-09 9.864533e-09 -521.31825 0 Loop time of 0.896014 on 1 procs for 724 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 = -521.31208726 -521.318254204 -521.318254204 Force two-norm initial, final = 1.03851 1.28091e-11 Force max component initial, final = 0.967312 7.81048e-12 Final line search alpha, max atom move = 1 7.81048e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74027 | 0.74027 | 0.74027 | 0.0 | 82.62 Neigh | 0.053282 | 0.053282 | 0.053282 | 0.0 | 5.95 Comm | 0.026681 | 0.026681 | 0.026681 | 0.0 | 2.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.07483 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 92637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92637 -521.37271 -521.37271 -687.7522 -382.47084 -186.40707 -1494.3787 -521.37271 0 92700 -521.37991 -521.37991 -35.517088 -130.14591 1.683941 21.910708 -521.37991 0 92800 -521.38026 -521.38026 -11.027338 -12.265736 4.1864987 -25.002778 -521.38026 0 92900 -521.38028 -521.38028 -0.95921502 -1.6103365 -2.1179451 0.85063657 -521.38028 0 93000 -521.38028 -521.38028 -0.1192878 -0.3338727 -0.1934216 0.16943091 -521.38028 0 93063 -521.38028 -521.38028 0.0010781541 0.00065636025 0.0032060167 -0.00062791455 -521.38028 0 Loop time of 0.552451 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.372711695 -521.380276696 -521.380276696 Force two-norm initial, final = 1.21019 3.40488e-06 Force max component initial, final = 1.11738 2.3963e-06 Final line search alpha, max atom move = 1 2.3963e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42608 | 0.42608 | 0.42608 | 0.0 | 77.13 Neigh | 0.062751 | 0.062751 | 0.062751 | 0.0 | 11.36 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 3.27 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.04502 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 118 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 : 93063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93063 -521.43055 -521.43055 -730.23728 -308.44908 -249.18385 -1633.0789 -521.43055 0 93100 -521.43819 -521.43819 116.02241 339.97894 -274.01501 282.1033 -521.43819 0 93200 -521.43883 -521.43883 8.2882856 79.524233 -75.614704 20.955328 -521.43883 0 93300 -521.43888 -521.43888 14.631582 24.573475 17.316928 2.0043422 -521.43888 0 93400 -521.43888 -521.43888 -0.44124355 -0.43863816 -0.53553812 -0.34955436 -521.43888 0 93500 -521.43888 -521.43888 0.0011238957 0.0010351983 0.0011405069 0.0011959819 -521.43888 0 93600 -521.43888 -521.43888 0.00014207765 0.00047080075 0.00041482952 -0.00045939732 -521.43888 0 93700 -521.43888 -521.43888 2.0835004e-06 1.7798065e-06 1.7245382e-06 2.7461566e-06 -521.43888 0 93793 -521.43888 -521.43888 -4.4182162e-09 -2.2747214e-09 -1.5203344e-08 4.2234171e-09 -521.43888 0 Loop time of 0.878386 on 1 procs for 730 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 = -521.430546827 -521.438881162 -521.438881162 Force two-norm initial, final = 1.30391 1.49762e-11 Force max component initial, final = 1.22069 1.13597e-11 Final line search alpha, max atom move = 1 1.13597e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70383 | 0.70383 | 0.70383 | 0.0 | 80.13 Neigh | 0.072554 | 0.072554 | 0.072554 | 0.0 | 8.26 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 3.16 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.07332 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 136 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 : 93793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93793 -521.48651 -521.48651 -798.54734 -272.49386 -312.59618 -1810.552 -521.48651 0 93800 -521.49282 -521.49282 -224.65147 47.381926 3.3869992 -724.72332 -521.49282 0 93900 -521.49555 -521.49555 8.1404818 14.385295 6.8806404 3.1555105 -521.49555 0 94000 -521.49556 -521.49556 -1.4664703 -2.5662217 -1.30704 -0.5261491 -521.49556 0 94100 -521.49556 -521.49556 -0.090423812 -0.22123173 -0.021260672 -0.028779033 -521.49556 0 94200 -521.49556 -521.49556 0.089357342 0.0080028947 0.075148595 0.18492054 -521.49556 0 94300 -521.49556 -521.49556 0.29693615 0.38636622 0.29956111 0.20488112 -521.49556 0 94400 -521.49556 -521.49556 0.0073140935 -0.00032309477 0.012476664 0.0097887114 -521.49556 0 94500 -521.49556 -521.49556 0.019444332 0.0047746662 0.039400489 0.01415784 -521.49556 0 94580 -521.49556 -521.49556 -0.00155966 -0.0016749254 -0.0016082833 -0.0013957713 -521.49556 0 Loop time of 0.946286 on 1 procs for 787 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 = -521.486508595 -521.495559908 -521.495559908 Force two-norm initial, final = 1.43192 2.02773e-06 Force max component initial, final = 1.3529 1.251e-06 Final line search alpha, max atom move = 1 1.251e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77965 | 0.77965 | 0.77965 | 0.0 | 82.39 Neigh | 0.054795 | 0.054795 | 0.054795 | 0.0 | 5.79 Comm | 0.028863 | 0.028863 | 0.028863 | 0.0 | 3.05 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.08201 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 102 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 : 94580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94580 -521.54548 -521.54548 -1071.1849 -693.70982 -387.74707 -2132.0977 -521.54548 0 94600 -521.55403 -521.55403 -295.81742 -90.445704 -423.32802 -373.67854 -521.55403 0 94700 -521.5561 -521.5561 18.216035 24.932426 28.85005 0.86562979 -521.5561 0 94800 -521.55611 -521.55611 12.890713 5.8091126 10.617538 22.245488 -521.55611 0 94888 -521.55612 -521.55612 -0.013248383 -0.12192413 0.059558826 0.02262016 -521.55612 0 Loop time of 0.415185 on 1 procs for 308 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 = -521.545479027 -521.556115762 -521.556115762 Force two-norm initial, final = 1.73833 0.000202556 Force max component initial, final = 1.59259 9.10337e-05 Final line search alpha, max atom move = 1 9.10337e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31113 | 0.31113 | 0.31113 | 0.0 | 74.94 Neigh | 0.056442 | 0.056442 | 0.056442 | 0.0 | 13.59 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.37 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.08 Other | | 0.03319 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 94888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94888 -521.61657 -521.61657 -1451.153 -1493.0455 -451.10905 -2409.3043 -521.61657 0 94900 -521.62511 -521.62511 -1994.5786 -2370.3613 -2545.9315 -1067.443 -521.62511 0 95000 -521.62823 -521.62823 1.5910168 3.9314101 -7.9090231 8.7506635 -521.62823 0 95100 -521.62823 -521.62823 -0.45359508 0.10531648 -0.2475906 -1.2185111 -521.62823 0 95200 -521.62823 -521.62823 -1.0402961 -1.28832 -0.51101826 -1.3215499 -521.62823 0 95300 -521.62823 -521.62823 -0.041123066 0.011695341 -0.070590896 -0.064473643 -521.62823 0 95400 -521.62823 -521.62823 0.019920531 0.017774221 0.027383482 0.014603892 -521.62823 0 95500 -521.62823 -521.62823 0.00024270008 0.0095148862 -0.0067143367 -0.0020724492 -521.62823 0 95600 -521.62823 -521.62823 -0.010287619 -0.0099501752 -0.011040817 -0.0098718652 -521.62823 0 95700 -521.62823 -521.62823 5.648432e-08 -1.2348095e-07 -7.8933407e-07 1.082268e-06 -521.62823 0 95747 -521.62823 -521.62823 -1.9985782e-08 -2.5423112e-08 -8.5937574e-09 -2.5940478e-08 -521.62823 0 Loop time of 1.04511 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 = -521.616571338 -521.628232268 -521.628232268 Force two-norm initial, final = 2.17568 3.18342e-11 Force max component initial, final = 1.79883 1.93686e-11 Final line search alpha, max atom move = 1 1.93686e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85111 | 0.85111 | 0.85111 | 0.0 | 81.44 Neigh | 0.070267 | 0.070267 | 0.070267 | 0.0 | 6.72 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 3.09 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.08 Other | | 0.09037 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 130 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 : 95747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95747 -521.69925 -521.69925 -1465.8854 -1798.8466 -431.36674 -2167.4428 -521.69925 0 95800 -521.70747 -521.70747 17.68815 25.578099 12.007772 15.478579 -521.70747 0 95900 -521.70774 -521.70774 -2.1879569 -2.5100217 -2.4248229 -1.6290261 -521.70774 0 96000 -521.70775 -521.70775 5.3633535 4.1648992 4.5755358 7.3496256 -521.70775 0 96100 -521.70775 -521.70775 0.0016243285 0.00018869531 -0.00026934085 0.004953631 -521.70775 0 96200 -521.70775 -521.70775 2.9600551e-05 2.7487677e-05 2.5729652e-05 3.5584325e-05 -521.70775 0 96300 -521.70775 -521.70775 -8.8715043e-09 2.1743204e-08 -2.7567999e-08 -2.0789718e-08 -521.70775 0 96372 -521.70775 -521.70775 -4.9731676e-09 -6.7734405e-10 -4.2888355e-09 -9.9533232e-09 -521.70775 0 Loop time of 0.720062 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.699254294 -521.70775436 -521.70775436 Force two-norm initial, final = 2.15232 1.5838e-11 Force max component initial, final = 1.61737 7.42714e-12 Final line search alpha, max atom move = 1 7.42714e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57727 | 0.57727 | 0.57727 | 0.0 | 80.17 Neigh | 0.059552 | 0.059552 | 0.059552 | 0.0 | 8.27 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 3.16 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05981 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 96372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96372 -521.76844 -521.76844 -896.38205 -1103.7116 -290.7946 -1294.64 -521.76844 0 96400 -521.7711 -521.7711 62.757904 64.555589 65.459445 58.258676 -521.7711 0 96500 -521.77143 -521.77143 -65.186116 -38.342367 -31.796359 -125.41962 -521.77143 0 96600 -521.77144 -521.77144 -1.60415 -1.2121875 -1.5890464 -2.0112161 -521.77144 0 96700 -521.77144 -521.77144 0.2367329 0.71610665 0.19760106 -0.20350901 -521.77144 0 96800 -521.77144 -521.77144 -0.0047473596 -0.022305527 0.10385319 -0.095789742 -521.77144 0 96839 -521.77144 -521.77144 0.0020405825 0.0074231126 -0.0027758461 0.0014744809 -521.77144 0 Loop time of 0.524656 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.768437725 -521.77143958 -521.77143958 Force two-norm initial, final = 1.30445 1.55655e-05 Force max component initial, final = 0.965623 5.5361e-06 Final line search alpha, max atom move = 1 5.5361e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41083 | 0.41083 | 0.41083 | 0.0 | 78.31 Neigh | 0.054294 | 0.054294 | 0.054294 | 0.0 | 10.35 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 3.29 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.04174 | | | 7.95 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 = 117 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 : 96839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96839 -521.79397 -521.79397 -175.89232 -146.98714 -87.5382 -293.15162 -521.79397 0 96900 -521.79425 -521.79425 -2.9053953 -2.9210559 -2.75553 -3.0395999 -521.79425 0 97000 -521.79426 -521.79426 -2.836916 -7.5115841 -4.1604895 3.1613256 -521.79426 0 97100 -521.79426 -521.79426 0.0019591193 0.0019338667 0.0016755196 0.0022679716 -521.79426 0 97200 -521.79426 -521.79426 -1.571372e-05 -1.5600922e-05 -1.6113376e-05 -1.5426861e-05 -521.79426 0 97285 -521.79426 -521.79426 -3.8283648e-08 -1.6706269e-08 -4.7972671e-08 -5.0172004e-08 -521.79426 0 Loop time of 0.459977 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.793966027 -521.794261341 -521.794261341 Force two-norm initial, final = 0.261967 5.77904e-11 Force max component initial, final = 0.218596 3.74126e-11 Final line search alpha, max atom move = 1 3.74126e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 82.97 Neigh | 0.024901 | 0.024901 | 0.024901 | 0.0 | 5.41 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 3.06 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03891 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 97285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97285 -521.753 -521.753 418.18519 182.04491 432.51647 639.99418 -521.753 0 97300 -521.75359 -521.75359 -66.815091 -74.532454 -41.355959 -84.556862 -521.75359 0 97400 -521.75369 -521.75369 -0.37674369 -0.86584338 -0.41800701 0.15361932 -521.75369 0 97500 -521.75369 -521.75369 0.053469701 0.071536334 0.010211854 0.078660915 -521.75369 0 97600 -521.75369 -521.75369 0.062537035 0.085672321 0.037350189 0.064588596 -521.75369 0 97700 -521.75369 -521.75369 1.4579737e-05 0.00040970553 -0.00038146727 1.550095e-05 -521.75369 0 97800 -521.75369 -521.75369 -1.9521217e-07 -2.1318239e-07 -1.8086988e-07 -1.9158424e-07 -521.75369 0 97845 -521.75369 -521.75369 2.2212773e-08 2.2352543e-08 2.4784759e-08 1.9501017e-08 -521.75369 0 Loop time of 0.607158 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.753001767 -521.753692289 -521.753692289 Force two-norm initial, final = 0.601491 3.02635e-11 Force max component initial, final = 0.477207 1.84818e-11 Final line search alpha, max atom move = 1 1.84818e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50978 | 0.50978 | 0.50978 | 0.0 | 83.96 Neigh | 0.026559 | 0.026559 | 0.026559 | 0.0 | 4.37 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 2.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.05197 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97845 -521.72966 -521.72966 462.75027 459.70075 288.77445 639.77562 -521.72966 0 97900 -521.73042 -521.73042 1.7927024 -1.2390931 6.8409672 -0.22376685 -521.73042 0 98000 -521.73045 -521.73045 -3.0571034 -3.9039173 -4.1408094 -1.1265836 -521.73045 0 98100 -521.73045 -521.73045 -0.84256781 -0.56743946 -0.98192861 -0.97833535 -521.73045 0 98200 -521.73045 -521.73045 -1.4211102 -0.22424832 -3.0980847 -0.94099756 -521.73045 0 98300 -521.73045 -521.73045 0.077031231 0.052090373 0.11319194 0.065811381 -521.73045 0 98400 -521.73045 -521.73045 0.06075232 0.061913651 0.049943694 0.070399616 -521.73045 0 98500 -521.73045 -521.73045 -0.0035360641 -0.13462564 0.14230891 -0.018291463 -521.73045 0 98600 -521.73045 -521.73045 -0.0079010395 -0.0083178284 -0.0094555472 -0.0059297429 -521.73045 0 98700 -521.73045 -521.73045 6.7347095e-08 1.0876613e-05 -1.1258022e-05 5.8345045e-07 -521.73045 0 98800 -521.73045 -521.73045 1.9751043e-07 2.0715716e-07 2.7272408e-07 1.1265003e-07 -521.73045 0 Loop time of 1.00632 on 1 procs for 955 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 = -521.729655457 -521.730450904 -521.730450904 Force two-norm initial, final = 0.635762 2.71692e-10 Force max component initial, final = 0.477099 2.03408e-10 Final line search alpha, max atom move = 1 2.03408e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85107 | 0.85107 | 0.85107 | 0.0 | 84.57 Neigh | 0.035462 | 0.035462 | 0.035462 | 0.0 | 3.52 Comm | 0.029977 | 0.029977 | 0.029977 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08873 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557 ave 4557 max 4557 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 = 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 : 98800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98800 -521.67053 -521.67053 765.56111 643.00197 470.68105 1183.0003 -521.67053 0 98900 -521.67295 -521.67295 -1.4293113 -1.0220175 -2.0261553 -1.239761 -521.67295 0 99000 -521.67296 -521.67296 0.037852895 -2.4882207 1.8165471 0.78523231 -521.67296 0 99100 -521.67296 -521.67296 0.065954127 0.56607743 -0.036786163 -0.33142888 -521.67296 0 99200 -521.67296 -521.67296 0.021886205 -0.071689456 0.044330798 0.093017275 -521.67296 0 99300 -521.67296 -521.67296 -0.0081478475 -0.0070145328 -0.0087932271 -0.0086357826 -521.67296 0 99400 -521.67296 -521.67296 -1.9072882e-06 6.5729188e-07 -5.2695796e-06 -1.1095767e-06 -521.67296 0 99499 -521.67296 -521.67296 1.130582e-08 1.4116872e-08 1.5101759e-08 4.6988308e-09 -521.67296 0 Loop time of 0.830973 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.670532384 -521.672959308 -521.672959308 Force two-norm initial, final = 1.08065 3.43552e-11 Force max component initial, final = 0.882312 1.12663e-11 Final line search alpha, max atom move = 1 1.12663e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70278 | 0.70278 | 0.70278 | 0.0 | 84.57 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 3.48 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 2.94 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.07391 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99499 -521.59399 -521.59399 948.25975 702.13726 606.25509 1536.3869 -521.59399 0 99500 -521.59411 -521.59411 -249.69855 -431.27834 -502.42152 184.60421 -521.59411 0 99600 -521.59806 -521.59806 2.1484086 2.2850414 3.5585677 0.60161665 -521.59806 0 99700 -521.59806 -521.59806 5.1263703 -2.7040287 14.293501 3.7896386 -521.59806 0 99800 -521.59806 -521.59806 1.0902947 0.15726666 0.33807504 2.7755423 -521.59806 0 99900 -521.59806 -521.59806 1.6352543 0.75689727 2.9300919 1.2187737 -521.59806 0 100000 -521.59806 -521.59806 0.76227552 0.56390475 0.83079026 0.89213154 -521.59806 0 100100 -521.59806 -521.59806 0.40825269 -0.0090698959 0.65824893 0.57557904 -521.59806 0 100200 -521.59807 -521.59807 1.90027 2.7682301 1.2953486 1.6372313 -521.59807 0 100300 -521.59807 -521.59807 0.01689653 -0.0017821018 -0.016821029 0.069292721 -521.59807 0 100400 -521.59807 -521.59807 0.0075527565 0.0095857276 0.011516339 0.0015562031 -521.59807 0 100500 -521.59807 -521.59807 0.0066344414 0.0062686702 0.010435716 0.0031989381 -521.59807 0 100592 -521.59807 -521.59807 5.3159847e-07 1.0132076e-06 -1.5337334e-07 7.3496114e-07 -521.59807 0 Loop time of 1.12771 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.593993758 -521.598065298 -521.598065298 Force two-norm initial, final = 1.35881 1.81789e-07 Force max component initial, final = 1.14615 3.94621e-08 Final line search alpha, max atom move = 1 3.94621e-08 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95352 | 0.95352 | 0.95352 | 0.0 | 84.55 Neigh | 0.044351 | 0.044351 | 0.044351 | 0.0 | 3.93 Comm | 0.033226 | 0.033226 | 0.033226 | 0.0 | 2.95 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.08 Other | | 0.09545 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100592 -521.51768 -521.51768 1033.8728 744.48731 674.94428 1682.1868 -521.51768 0 100600 -521.52064 -521.52064 415.38641 151.39638 62.819404 1031.9435 -521.52064 0 100700 -521.52263 -521.52263 -14.495416 -6.1404552 3.3169917 -40.662785 -521.52263 0 100800 -521.52264 -521.52264 -2.160409 -2.5572162 0.39552927 -4.31954 -521.52264 0 100900 -521.52264 -521.52264 -0.2418969 -0.20885994 -0.27269492 -0.24413584 -521.52264 0 101000 -521.52264 -521.52264 0.0028307648 0.00458068 0.0016251097 0.0022865047 -521.52264 0 101100 -521.52264 -521.52264 7.1699125e-06 -3.4198042e-05 -4.5787353e-05 0.00010149513 -521.52264 0 101140 -521.52264 -521.52264 -2.856036e-07 -6.8423541e-06 7.8160522e-06 -1.8305089e-06 -521.52264 0 Loop time of 0.607931 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.51767946 -521.52263605 -521.52263605 Force two-norm initial, final = 1.48188 7.89051e-09 Force max component initial, final = 1.25534 5.83536e-09 Final line search alpha, max atom move = 1 5.83536e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4896 | 0.4896 | 0.4896 | 0.0 | 80.54 Neigh | 0.049332 | 0.049332 | 0.049332 | 0.0 | 8.11 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 3.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.08 Other | | 0.04938 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 110 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 : 101140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101140 -521.4532 -521.4532 966.25786 698.65384 641.7623 1558.3574 -521.4532 0 101200 -521.45738 -521.45738 -63.436924 -108.15058 -0.52156535 -81.638629 -521.45738 0 101300 -521.45758 -521.45758 6.621181 13.609005 3.3579495 2.8965888 -521.45758 0 101400 -521.45758 -521.45758 -0.84215813 -0.87173919 -0.96860226 -0.68613295 -521.45758 0 101500 -521.45758 -521.45758 0.047340928 -0.0076689993 -0.022805392 0.17249718 -521.45758 0 101600 -521.45758 -521.45758 -0.00025705057 -0.00048562286 -0.00026746522 -1.806363e-05 -521.45758 0 101700 -521.45758 -521.45758 1.4375717e-06 -3.0919679e-05 3.7710536e-05 -2.4781416e-06 -521.45758 0 101800 -521.45758 -521.45758 2.5326936e-07 4.0121627e-07 7.0750755e-07 -3.4891574e-07 -521.45758 0 101900 -521.45758 -521.45758 1.0003434e-08 3.9177049e-07 -4.02001e-07 4.0240806e-08 -521.45758 0 101947 -521.45758 -521.45758 1.1399587e-08 1.1356157e-08 1.1366365e-08 1.1476238e-08 -521.45758 0 Loop time of 0.837347 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 = -521.453204214 -521.457582207 -521.457582207 Force two-norm initial, final = 1.37888 1.50301e-11 Force max component initial, final = 1.16341 8.5677e-12 Final line search alpha, max atom move = 1 8.5677e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70627 | 0.70627 | 0.70627 | 0.0 | 84.35 Neigh | 0.03582 | 0.03582 | 0.03582 | 0.0 | 4.28 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 2.95 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06966 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 : 101947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101947 -521.40277 -521.40277 731.95208 493.74181 512.96638 1189.1481 -521.40277 0 102000 -521.40533 -521.40533 -5.0282944 14.107212 -29.095145 -0.096950326 -521.40533 0 102100 -521.40544 -521.40544 -0.94386846 -0.29344195 -0.2033717 -2.3347917 -521.40544 0 102200 -521.40544 -521.40544 -0.19070864 -1.514381 2.1705677 -1.2283127 -521.40544 0 102300 -521.40544 -521.40544 2.633646e-05 -0.002053477 0.0002306682 0.0019018182 -521.40544 0 102400 -521.40544 -521.40544 -2.1542713e-07 -2.3819552e-07 -2.1382359e-07 -1.942623e-07 -521.40544 0 102466 -521.40544 -521.40544 8.8144399e-09 7.4956228e-09 9.8858671e-09 9.0618297e-09 -521.40544 0 Loop time of 0.610595 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 = -521.402774192 -521.405439829 -521.405439829 Force two-norm initial, final = 1.04784 1.50563e-11 Force max component initial, final = 0.888126 7.38573e-12 Final line search alpha, max atom move = 1 7.38573e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49823 | 0.49823 | 0.49823 | 0.0 | 81.60 Neigh | 0.041936 | 0.041936 | 0.041936 | 0.0 | 6.87 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 3.06 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.05111 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 102466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102466 -521.36245 -521.36245 438.16974 209.90723 369.11643 735.48555 -521.36245 0 102500 -521.36342 -521.36342 -11.771129 5.02198 -24.278966 -16.056401 -521.36342 0 102600 -521.36353 -521.36353 14.312938 -29.684756 25.215664 47.407907 -521.36353 0 102700 -521.36353 -521.36353 0.25309306 0.22268533 0.020504784 0.51608908 -521.36353 0 102800 -521.36353 -521.36353 0.36982002 0.62552344 0.053178716 0.43075792 -521.36353 0 102900 -521.36353 -521.36353 -6.9316722e-05 0.0012771554 -0.0001033859 -0.0013817197 -521.36353 0 103000 -521.36353 -521.36353 -8.9109819e-05 -3.6154116e-05 -0.00031279487 8.1619526e-05 -521.36353 0 103100 -521.36353 -521.36353 1.487281e-08 -4.4855928e-07 -1.3922027e-06 1.8853805e-06 -521.36353 0 103127 -521.36353 -521.36353 -4.785933e-08 -6.2276741e-08 -3.5169382e-08 -4.6131866e-08 -521.36353 0 Loop time of 1.13145 on 1 procs for 661 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 = -521.362453185 -521.363530828 -521.363530828 Force two-norm initial, final = 0.642489 7.27313e-11 Force max component initial, final = 0.549476 4.65368e-11 Final line search alpha, max atom move = 1 4.65368e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95954 | 0.95954 | 0.95954 | 0.0 | 84.81 Neigh | 0.049928 | 0.049928 | 0.049928 | 0.0 | 4.41 Comm | 0.051508 | 0.051508 | 0.051508 | 0.0 | 4.55 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.06957 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 103127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103127 -521.3285 -521.3285 196.33389 -32.661115 263.97504 357.68775 -521.3285 0 103200 -521.32875 -521.32875 4.5692364 -1.8367867 3.0990935 12.445402 -521.32875 0 103300 -521.32875 -521.32875 0.21885924 -1.8840499 0.88262019 1.6580074 -521.32875 0 103400 -521.32875 -521.32875 0.04493985 -0.3418868 -0.0072105172 0.48391687 -521.32875 0 103500 -521.32875 -521.32875 -0.36330412 -0.3483645 -0.33775832 -0.40378953 -521.32875 0 103600 -521.32875 -521.32875 0.0069462291 0.010697969 0.0010716012 0.009069117 -521.32875 0 103700 -521.32875 -521.32875 0.00032733124 3.2755224e-05 0.00036703135 0.00058220716 -521.32875 0 103800 -521.32875 -521.32875 1.9205078e-06 -2.605489e-05 1.5715727e-05 1.6100687e-05 -521.32875 0 103893 -521.32875 -521.32875 1.8123851e-07 1.6851412e-07 1.9781617e-07 1.7738525e-07 -521.32875 0 Loop time of 0.903877 on 1 procs for 766 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 = -521.328495392 -521.328752856 -521.328752856 Force two-norm initial, final = 0.336322 2.3551e-10 Force max component initial, final = 0.267278 1.47822e-10 Final line search alpha, max atom move = 1 1.47822e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77242 | 0.77242 | 0.77242 | 0.0 | 85.46 Neigh | 0.023927 | 0.023927 | 0.023927 | 0.0 | 2.65 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.08128 | | | 8.99 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 = 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 : 103893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103893 -521.29997 -521.29997 50.115538 -170.77108 188.88838 132.22931 -521.29997 0 103900 -521.29999 -521.29999 -0.32014598 -100.62468 69.368679 30.295567 -521.29999 0 104000 -521.3 -521.3 2.9684063 -0.14011515 -2.3158196 11.361154 -521.3 0 104100 -521.3 -521.3 0.99895014 -0.09544359 2.4531249 0.63916906 -521.3 0 104200 -521.3 -521.3 0.70679039 1.2112205 -0.14769212 1.0568428 -521.3 0 104300 -521.3 -521.3 0.054285626 0.070048321 0.045996199 0.046812357 -521.3 0 104400 -521.3 -521.3 0.00017090293 7.3090538e-05 0.00032416663 0.00011545162 -521.3 0 104500 -521.3 -521.3 -6.5719313e-09 -5.1679202e-08 2.6011228e-08 5.9521808e-09 -521.3 0 104559 -521.3 -521.3 3.2078477e-09 -5.2988916e-09 1.6631573e-08 -1.7091378e-09 -521.3 0 Loop time of 0.789171 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299966273 -521.299997869 -521.299997869 Force two-norm initial, final = 0.214946 3.12371e-11 Force max component initial, final = 0.141157 1.24284e-11 Final line search alpha, max atom move = 1 1.24284e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68598 | 0.68598 | 0.68598 | 0.0 | 86.92 Neigh | 0.0081084 | 0.0081084 | 0.0081084 | 0.0 | 1.03 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07189 | | | 9.11 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 = 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 : 104559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104559 -521.27869 -521.27869 9.514997 -172.35037 123.07633 77.819029 -521.27869 0 104600 -521.27876 -521.27876 0.54617997 0.95704062 -0.61915345 1.3006527 -521.27876 0 104700 -521.27876 -521.27876 2.3147904 0.99654523 3.7950607 2.1527654 -521.27876 0 104800 -521.27876 -521.27876 0.32824466 1.0463005 0.2916628 -0.35322932 -521.27876 0 104900 -521.27876 -521.27876 0.41281346 -0.16369475 0.26260354 1.1395316 -521.27876 0 105000 -521.27876 -521.27876 -0.069658772 0.1044291 0.15738638 -0.47079179 -521.27876 0 105100 -521.27876 -521.27876 -0.019867726 0.1017094 -0.10066576 -0.060646826 -521.27876 0 105200 -521.27876 -521.27876 -0.006867266 0.017178929 0.10369652 -0.14147725 -521.27876 0 105300 -521.27876 -521.27876 -0.14351457 -0.20148941 -0.15692661 -0.072127689 -521.27876 0 105385 -521.27876 -521.27876 -0.045384116 -0.060733938 -0.021425511 -0.053992898 -521.27876 0 Loop time of 1.13636 on 1 procs for 826 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 = -521.278686716 -521.278756164 -521.278756164 Force two-norm initial, final = 0.172685 6.6187e-05 Force max component initial, final = 0.128801 4.53905e-05 Final line search alpha, max atom move = 1 4.53905e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 89.74 Neigh | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.07 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 2.36 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.08 Other | | 0.08779 | | | 7.73 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 = 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 : 105385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105385 -521.26791 -521.26791 37.036548 -75.041735 42.831615 143.31976 -521.26791 0 105400 -521.26809 -521.26809 -16.794612 -8.0349889 0.72484718 -43.073694 -521.26809 0 105500 -521.26809 -521.26809 0.54432281 1.313888 -0.63259198 0.95167244 -521.26809 0 105600 -521.26809 -521.26809 0.86195194 0.14798443 2.0248178 0.41305355 -521.26809 0 105700 -521.26809 -521.26809 0.32493818 0.70672547 0.18611951 0.081969564 -521.26809 0 105800 -521.26809 -521.26809 -0.015679583 -0.062307547 -0.035177336 0.050446133 -521.26809 0 105900 -521.26809 -521.26809 -3.1062282e-05 -5.8608549e-05 -1.7879596e-05 -1.6698701e-05 -521.26809 0 106000 -521.26809 -521.26809 -1.2965516e-08 -4.339344e-08 -6.0486956e-09 1.0545587e-08 -521.26809 0 106100 -521.26809 -521.26809 -1.4095732e-08 2.7885776e-08 2.1481774e-08 -9.1654745e-08 -521.26809 0 106114 -521.26809 -521.26809 -4.4663369e-09 3.2769882e-09 -1.8814773e-08 2.1387747e-09 -521.26809 0 Loop time of 1.03925 on 1 procs for 729 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 = -521.267912632 -521.268092126 -521.268092126 Force two-norm initial, final = 0.139586 1.53752e-11 Force max component initial, final = 0.107105 1.40603e-11 Final line search alpha, max atom move = 1 1.40603e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90654 | 0.90654 | 0.90654 | 0.0 | 87.23 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 1.49 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 3.55 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.07926 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 106114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106114 -521.2702 -521.2702 65.425025 30.561181 -55.028465 220.74236 -521.2702 0 106200 -521.2705 -521.2705 1.4118488 1.0118396 1.193563 2.0301438 -521.2705 0 106300 -521.2705 -521.2705 0.12194912 0.17103471 0.11661537 0.078197271 -521.2705 0 106400 -521.2705 -521.2705 0.00415188 0.0042788834 0.0021730619 0.0060036948 -521.2705 0 106480 -521.2705 -521.2705 -0.00024907479 -0.00068994234 0.00025834349 -0.00031562551 -521.2705 0 Loop time of 0.767895 on 1 procs for 366 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.270195406 -521.270503377 -521.270503377 Force two-norm initial, final = 0.19025 2.33977e-06 Force max component initial, final = 0.164962 6.21084e-07 Final line search alpha, max atom move = 1 6.21084e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63681 | 0.63681 | 0.63681 | 0.0 | 82.93 Neigh | 0.038143 | 0.038143 | 0.038143 | 0.0 | 4.97 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 3.68 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.05 Other | | 0.0642 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 106480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106480 -521.28508 -521.28508 42.342216 58.278688 -145.07737 213.82533 -521.28508 0 106500 -521.28552 -521.28552 15.536046 17.430355 21.769404 7.4083795 -521.28552 0 106600 -521.28552 -521.28552 1.4813305 1.2265965 3.2754831 -0.058088212 -521.28552 0 106700 -521.28552 -521.28552 1.271414 0.63651617 2.7737969 0.40392903 -521.28552 0 106800 -521.28552 -521.28552 0.86347089 -0.10954159 1.5061905 1.1937637 -521.28552 0 106900 -521.28552 -521.28552 -0.01290717 -0.018564902 -0.014300676 -0.0058559312 -521.28552 0 106982 -521.28552 -521.28552 0.00048332083 -0.00027483994 -0.00033061851 0.0020554209 -521.28552 0 Loop time of 0.681178 on 1 procs for 502 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 = -521.285080695 -521.285519419 -521.285519419 Force two-norm initial, final = 0.220381 5.55027e-06 Force max component initial, final = 0.159792 1.53592e-06 Final line search alpha, max atom move = 1 1.53592e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5847 | 0.5847 | 0.5847 | 0.0 | 85.84 Neigh | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.86 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 2.39 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.06689 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 106982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106982 -521.30768 -521.30768 -48.256524 -33.884685 -210.71537 99.830479 -521.30768 0 107000 -521.30822 -521.30822 20.989759 -8.6204403 45.396329 26.193387 -521.30822 0 107100 -521.30824 -521.30824 -1.9152507 -2.9874254 -2.2767268 -0.4815999 -521.30824 0 107200 -521.30824 -521.30824 0.0089654894 0.5609894 -0.11338462 -0.42070832 -521.30824 0 107300 -521.30824 -521.30824 1.8600925e-05 1.2703346e-05 1.5920344e-05 2.7179087e-05 -521.30824 0 107400 -521.30824 -521.30824 -1.7226081e-07 1.2014981e-07 -8.2956652e-07 1.9263429e-07 -521.30824 0 107429 -521.30824 -521.30824 -3.9020084e-08 -4.1048504e-08 -4.3150588e-08 -3.286116e-08 -521.30824 0 Loop time of 0.597741 on 1 procs for 447 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 = -521.307675849 -521.308237595 -521.308237595 Force two-norm initial, final = 0.204548 5.53567e-11 Force max component initial, final = 0.157464 3.22459e-11 Final line search alpha, max atom move = 1 3.22459e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50975 | 0.50975 | 0.50975 | 0.0 | 85.28 Neigh | 0.016542 | 0.016542 | 0.016542 | 0.0 | 2.77 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 2.48 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.05607 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 107429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107429 -521.32965 -521.32965 -163.06528 -186.16106 -252.24007 -50.794701 -521.32965 0 107500 -521.33023 -521.33023 -27.329937 -31.651386 -34.411243 -15.927181 -521.33023 0 107600 -521.33024 -521.33024 1.8919104 3.4699472 0.46893991 1.7368441 -521.33024 0 107700 -521.33024 -521.33024 0.59491467 0.17513497 1.188456 0.42115306 -521.33024 0 107800 -521.33024 -521.33024 -2.9322697 -3.1281142 0.23360757 -5.9023025 -521.33024 0 107900 -521.33024 -521.33024 -0.61451229 -1.0289829 0.058415892 -0.87296991 -521.33024 0 108000 -521.33024 -521.33024 -0.0041903243 -0.0058328973 -0.0053713155 -0.00136676 -521.33024 0 108100 -521.33024 -521.33024 -0.00047199534 -0.0010767224 -0.0010126665 0.00067340289 -521.33024 0 108200 -521.33024 -521.33024 5.0607835e-06 6.4291133e-06 4.1343793e-06 4.618858e-06 -521.33024 0 108261 -521.33024 -521.33024 -5.4034074e-09 -1.1852044e-08 -1.4216058e-08 9.85788e-09 -521.33024 0 Loop time of 1.09027 on 1 procs for 832 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 = -521.329652996 -521.330239533 -521.330239533 Force two-norm initial, final = 0.257328 2.73292e-11 Force max component initial, final = 0.188484 1.06223e-11 Final line search alpha, max atom move = 1 1.06223e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92845 | 0.92845 | 0.92845 | 0.0 | 85.16 Neigh | 0.043277 | 0.043277 | 0.043277 | 0.0 | 3.97 Comm | 0.029502 | 0.029502 | 0.029502 | 0.0 | 2.71 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.08 Other | | 0.08798 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 108261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108261 -521.34204 -521.34204 -203.24797 -219.96985 -256.68734 -133.08671 -521.34204 0 108300 -521.34239 -521.34239 -3.1903043 -6.1480883 -2.5010597 -0.92176486 -521.34239 0 108400 -521.3424 -521.3424 0.41420887 0.41760548 0.41716131 0.40785981 -521.3424 0 108500 -521.3424 -521.3424 0.11730821 0.15045534 0.059299966 0.14216932 -521.3424 0 108600 -521.3424 -521.3424 0.20504435 0.28758642 0.091825235 0.2357214 -521.3424 0 108700 -521.3424 -521.3424 -0.025104609 -0.054969224 -0.012834313 -0.0075102895 -521.3424 0 108800 -521.3424 -521.3424 -0.0020664145 0.020158902 -0.01201041 -0.014347736 -521.3424 0 108900 -521.3424 -521.3424 -0.00074113813 -0.0094021211 0.005606865 0.0015718416 -521.3424 0 109000 -521.3424 -521.3424 0.0016187167 0.0021454361 0.0012607441 0.0014499698 -521.3424 0 109100 -521.3424 -521.3424 -2.7781692e-08 -8.3876837e-08 -4.0588221e-09 4.5905831e-09 -521.3424 0 109135 -521.3424 -521.3424 -7.5815593e-09 -3.1639981e-09 -9.3973341e-09 -1.0183346e-08 -521.3424 0 Loop time of 1.19467 on 1 procs for 874 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 = -521.342038488 -521.342398833 -521.342398833 Force two-norm initial, final = 0.281151 1.24718e-11 Force max component initial, final = 0.191788 7.60823e-12 Final line search alpha, max atom move = 1 7.60823e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99571 | 0.99571 | 0.99571 | 0.0 | 83.35 Neigh | 0.06408 | 0.06408 | 0.06408 | 0.0 | 5.36 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 2.49 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.08 Other | | 0.104 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 109135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109135 -521.339 -521.339 -89.933276 36.658977 -206.96212 -99.49669 -521.339 0 109200 -521.33904 -521.33904 -2.0906731 1.8311052 2.0982526 -10.201377 -521.33904 0 109300 -521.33905 -521.33905 -0.15620023 -0.060802635 -0.19268014 -0.21511792 -521.33905 0 109349 -521.33905 -521.33905 -0.0019940613 0.0066126427 -0.00058961102 -0.012005216 -521.33905 0 Loop time of 0.273119 on 1 procs for 214 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 = -521.338998508 -521.339045356 -521.339045356 Force two-norm initial, final = 0.175282 1.81402e-05 Force max component initial, final = 0.15462 8.96891e-06 Final line search alpha, max atom move = 1 8.96891e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23186 | 0.23186 | 0.23186 | 0.0 | 84.89 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 4.26 Comm | 0.007437 | 0.007437 | 0.007437 | 0.0 | 2.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.08 Other | | 0.02193 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 109349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109349 -521.32162 -521.32162 133.35929 500.20867 -123.11798 22.98718 -521.32162 0 109400 -521.32191 -521.32191 6.7895631 6.1872923 6.2008407 7.9805564 -521.32191 0 109500 -521.32192 -521.32192 -1.3969134 -1.1540591 -1.295796 -1.7408852 -521.32192 0 109600 -521.32192 -521.32192 -0.38523313 -0.52668604 0.081764741 -0.71077811 -521.32192 0 109700 -521.32192 -521.32192 -0.2274019 -0.13440191 -0.17159798 -0.3762058 -521.32192 0 109717 -521.32192 -521.32192 -0.01206566 0.00046460383 -0.25155684 0.21489526 -521.32192 0 Loop time of 0.456589 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.321616651 -521.321915896 -521.321915896 Force two-norm initial, final = 0.391577 0.000255127 Force max component initial, final = 0.373687 0.000187957 Final line search alpha, max atom move = 1 0.000187957 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38539 | 0.38539 | 0.38539 | 0.0 | 84.41 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 3.91 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 2.88 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.10 Other | | 0.03963 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 109717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109717 -521.29782 -521.29782 255.7811 682.23549 -57.799171 142.90699 -521.29782 0 109800 -521.29906 -521.29906 35.318026 47.260747 36.217238 22.476091 -521.29906 0 109900 -521.29907 -521.29907 -0.067166397 0.097495308 -0.25449368 -0.044500815 -521.29907 0 110000 -521.29907 -521.29907 0.0013516742 -0.0082009758 0.021567806 -0.0093118074 -521.29907 0 110100 -521.29907 -521.29907 6.0338928e-05 3.2329885e-05 0.00010635965 4.2327253e-05 -521.29907 0 110200 -521.29907 -521.29907 4.8139743e-07 1.6581084e-06 -5.4128362e-07 3.2736749e-07 -521.29907 0 110276 -521.29907 -521.29907 1.0981826e-08 6.9332475e-08 -1.0457387e-07 6.8186876e-08 -521.29907 0 Loop time of 0.731109 on 1 procs for 559 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 = -521.297818285 -521.299068196 -521.299068196 Force two-norm initial, final = 0.541732 1.35472e-10 Force max component initial, final = 0.509709 7.81487e-11 Final line search alpha, max atom move = 1 7.81487e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62183 | 0.62183 | 0.62183 | 0.0 | 85.05 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 4.65 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 2.67 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.0551 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 110276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110276 -521.27517 -521.27517 154.30932 295.84759 -41.520381 208.60074 -521.27517 0 110300 -521.27716 -521.27716 32.416293 37.520588 37.48886 22.239431 -521.27716 0 110400 -521.27727 -521.27727 -0.56732344 -0.27054738 -0.53997595 -0.89144701 -521.27727 0 110500 -521.27727 -521.27727 -0.77723944 -1.2113425 -1.0238312 -0.096544625 -521.27727 0 110600 -521.27727 -521.27727 -0.23781914 -0.10444308 -0.22234384 -0.38667049 -521.27727 0 110700 -521.27727 -521.27727 0.14508709 0.57826124 0.031479566 -0.17447954 -521.27727 0 110800 -521.27727 -521.27727 -0.01136089 0.07714995 -0.068029041 -0.043203578 -521.27727 0 110900 -521.27727 -521.27727 0.027582417 0.066338412 0.096565763 -0.080156924 -521.27727 0 111000 -521.27727 -521.27727 0.32298331 0.10499655 0.25413099 0.60982239 -521.27727 0 111100 -521.27727 -521.27727 6.9373392e-05 0.00010309208 8.2606307e-05 2.242179e-05 -521.27727 0 111181 -521.27727 -521.27727 -5.606578e-05 -3.5260537e-05 -7.6443645e-05 -5.6493158e-05 -521.27727 0 Loop time of 1.06755 on 1 procs for 905 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 = -521.275172526 -521.277270525 -521.277270525 Force two-norm initial, final = 0.331464 7.63067e-08 Force max component initial, final = 0.221069 5.71343e-08 Final line search alpha, max atom move = 1 5.71343e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90009 | 0.90009 | 0.90009 | 0.0 | 84.31 Neigh | 0.044349 | 0.044349 | 0.044349 | 0.0 | 4.15 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 2.78 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.09227 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 111181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111181 -521.25505 -521.25505 5.3763444 -239.37039 -50.750584 306.25001 -521.25505 0 111200 -521.2577 -521.2577 -89.037455 -69.592643 -100.97966 -96.540063 -521.2577 0 111300 -521.25787 -521.25787 8.5573708 10.32439 8.8710486 6.4766736 -521.25787 0 111400 -521.25787 -521.25787 2.5433294 2.4070992 3.4723033 1.7505857 -521.25787 0 111500 -521.25787 -521.25787 0.071862766 0.19233031 0.051281803 -0.02802381 -521.25787 0 111600 -521.25787 -521.25787 0.00047003146 0.00038267181 0.00053255573 0.00049486684 -521.25787 0 111700 -521.25787 -521.25787 7.1797001e-06 6.6071179e-06 6.1682344e-06 8.7637481e-06 -521.25787 0 111800 -521.25787 -521.25787 -2.1745096e-07 -3.8231581e-07 -1.5293526e-07 -1.1710181e-07 -521.25787 0 111892 -521.25787 -521.25787 -7.2552843e-09 -4.0390131e-09 -1.8506241e-08 7.7940128e-10 -521.25787 0 Loop time of 0.792203 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.255051443 -521.257868219 -521.257868219 Force two-norm initial, final = 0.366323 1.43411e-11 Force max component initial, final = 0.228882 1.38331e-11 Final line search alpha, max atom move = 1 1.38331e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67051 | 0.67051 | 0.67051 | 0.0 | 84.64 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 3.93 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 2.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Other | | 0.06669 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 111892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111892 -521.23556 -521.23556 34.883837 -349.25569 -59.520002 513.4272 -521.23556 0 111900 -521.23864 -521.23864 125.33462 -37.038339 225.78187 187.26031 -521.23864 0 112000 -521.23945 -521.23945 3.0220902 2.6962465 7.1464059 -0.77638196 -521.23945 0 112100 -521.23945 -521.23945 0.058381642 -1.0775941 0.64269641 0.61004259 -521.23945 0 112200 -521.23945 -521.23945 -0.064406416 -0.45137954 0.34035813 -0.082197845 -521.23945 0 112300 -521.23945 -521.23945 7.0221096e-06 5.4790448e-06 8.6093592e-06 6.9779247e-06 -521.23945 0 112400 -521.23945 -521.23945 -5.661811e-09 5.1793125e-09 -1.6833691e-08 -5.3310548e-09 -521.23945 0 112455 -521.23945 -521.23945 -2.165197e-09 -5.4597886e-09 7.4402344e-09 -8.4760367e-09 -521.23945 0 Loop time of 0.695772 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.235563863 -521.23944904 -521.23944904 Force two-norm initial, final = 0.531606 1.0326e-11 Force max component initial, final = 0.38378 6.33488e-12 Final line search alpha, max atom move = 1 6.33488e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56851 | 0.56851 | 0.56851 | 0.0 | 81.71 Neigh | 0.046897 | 0.046897 | 0.046897 | 0.0 | 6.74 Comm | 0.021099 | 0.021099 | 0.021099 | 0.0 | 3.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.05855 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 112455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112455 -521.21521 -521.21521 222.91958 -32.072434 -65.799298 766.63047 -521.21521 0 112500 -521.2201 -521.2201 -90.937279 -222.26585 -36.251917 -14.294072 -521.2201 0 112600 -521.22033 -521.22033 -18.915049 -12.85653 -43.617785 -0.27083277 -521.22033 0 112700 -521.22033 -521.22033 -0.15077503 -0.20517983 -0.24469674 -0.0024485133 -521.22033 0 112800 -521.22033 -521.22033 0.020090272 0.024041367 0.01979857 0.016430878 -521.22033 0 112900 -521.22033 -521.22033 4.214874e-08 5.744722e-08 1.6456276e-08 5.2542723e-08 -521.22033 0 113000 -521.22033 -521.22033 2.1864054e-09 5.6300373e-09 4.695371e-09 -3.7661919e-09 -521.22033 0 113009 -521.22033 -521.22033 -6.49511e-09 -1.2071728e-08 -3.2238241e-09 -4.1897784e-09 -521.22033 0 Loop time of 0.694038 on 1 procs for 554 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 = -521.215211578 -521.220333256 -521.220333256 Force two-norm initial, final = 0.645027 1.48233e-11 Force max component initial, final = 0.573152 9.02827e-12 Final line search alpha, max atom move = 1 9.02827e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 82.71 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 5.62 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.05952 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 113009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113009 -521.19305 -521.19305 368.18919 263.79065 -80.51872 921.29564 -521.19305 0 113100 -521.19871 -521.19871 5.2736451 -13.910353 28.025175 1.7061136 -521.19871 0 113200 -521.19872 -521.19872 -4.8603612 -2.3048844 -5.1521188 -7.1240804 -521.19872 0 113300 -521.19872 -521.19872 -1.3438456 -1.3818224 -1.2329945 -1.4167199 -521.19872 0 113400 -521.19873 -521.19873 -1.0806875 -0.48688604 -2.6286375 -0.12653901 -521.19873 0 113500 -521.19873 -521.19873 0.054231843 0.047104523 0.47463998 -0.35904897 -521.19873 0 113600 -521.19873 -521.19873 -0.17708537 -0.49620403 0.31425388 -0.34930597 -521.19873 0 113700 -521.19873 -521.19873 0.075968222 0.77544644 -0.10984524 -0.43769654 -521.19873 0 113800 -521.19873 -521.19873 0.12079437 0.12341387 0.041210344 0.19775889 -521.19873 0 113900 -521.19873 -521.19873 0.051379363 0.075369129 -0.068314617 0.14708358 -521.19873 0 114000 -521.19873 -521.19873 0.036581403 0.012097788 -0.1234067 0.22105312 -521.19873 0 114100 -521.19873 -521.19873 0.00027162932 0.0050996079 -0.0037002584 -0.00058446147 -521.19873 0 114200 -521.19873 -521.19873 0.002005251 0.014801783 0.0081935513 -0.016979582 -521.19873 0 114300 -521.19873 -521.19873 0.00049104519 -0.0033675529 -0.0051544843 0.0099951727 -521.19873 0 114400 -521.19873 -521.19873 0.00036785821 0.00032988768 0.0017146299 -0.00094094298 -521.19873 0 114473 -521.19873 -521.19873 2.381369e-07 -9.7273453e-07 4.0415657e-07 1.2829887e-06 -521.19873 0 Loop time of 1.7494 on 1 procs for 1464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.193052296 -521.198725898 -521.198725898 Force two-norm initial, final = 0.781467 1.30003e-09 Force max component initial, final = 0.688957 9.59373e-10 Final line search alpha, max atom move = 1 9.59373e-10 Iterations, force evaluations = 1464 2928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 86.29 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 1.81 Comm | 0.049257 | 0.049257 | 0.049257 | 0.0 | 2.82 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.09 Other | | 0.157 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 114473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114473 -521.1677 -521.1677 354.13223 282.2168 -117.75111 897.93101 -521.1677 0 114500 -521.17239 -521.17239 5.3250193 26.763374 -38.21997 27.431654 -521.17239 0 114600 -521.17276 -521.17276 -5.3849906 -7.4719619 -5.3373569 -3.345653 -521.17276 0 114700 -521.17276 -521.17276 -0.75724889 -0.55460729 -2.6419493 0.92480996 -521.17276 0 114800 -521.17276 -521.17276 -0.51855704 -0.46454151 -0.58835216 -0.50277744 -521.17276 0 114900 -521.17276 -521.17276 -0.61897169 -0.71779827 -0.62179576 -0.51732104 -521.17276 0 115000 -521.17276 -521.17276 -0.013521021 -0.11708723 0.077532068 -0.0010079042 -521.17276 0 115100 -521.17276 -521.17276 -0.11283259 0.02922968 -0.32634202 -0.04138544 -521.17276 0 115147 -521.17276 -521.17276 0.023585807 -0.13343377 0.054970827 0.14922036 -521.17276 0 Loop time of 0.777067 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.167702567 -521.172764363 -521.172764363 Force two-norm initial, final = 0.767138 0.000231471 Force max component initial, final = 0.671679 0.000111616 Final line search alpha, max atom move = 1 0.000111616 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66131 | 0.66131 | 0.66131 | 0.0 | 85.10 Neigh | 0.025432 | 0.025432 | 0.025432 | 0.0 | 3.27 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 2.88 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06708 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 115147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115147 -521.13774 -521.13774 187.38551 40.085008 -182.98346 705.055 -521.13774 0 115200 -521.14132 -521.14132 150.48389 207.89085 175.60445 67.956379 -521.14132 0 115300 -521.14138 -521.14138 7.8003164 0.72328186 4.459826 18.217841 -521.14138 0 115400 -521.14139 -521.14139 0.33445924 0.22670239 0.20874862 0.56792672 -521.14139 0 115500 -521.14139 -521.14139 0.70149764 0.54527892 -0.039945738 1.5991597 -521.14139 0 115600 -521.14139 -521.14139 0.02864674 -0.11142941 0.15818208 0.039187549 -521.14139 0 115700 -521.14139 -521.14139 0.019437002 0.012659633 0.020988057 0.024663317 -521.14139 0 115800 -521.14139 -521.14139 0.0085719894 0.038881455 -0.02955336 0.016387873 -521.14139 0 115900 -521.14139 -521.14139 0.00049162417 0.00029168485 0.00080376899 0.00037941866 -521.14139 0 116000 -521.14139 -521.14139 1.8904691e-07 1.205994e-05 -1.7258318e-06 -9.7669672e-06 -521.14139 0 116100 -521.14139 -521.14139 4.3469833e-09 -1.4319906e-09 6.9376775e-09 7.535263e-09 -521.14139 0 116103 -521.14139 -521.14139 9.566918e-09 1.8746502e-08 5.2525399e-09 4.7017121e-09 -521.14139 0 Loop time of 1.18113 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.137743168 -521.141390008 -521.141390008 Force two-norm initial, final = 0.602003 1.55656e-11 Force max component initial, final = 0.527543 1.403e-11 Final line search alpha, max atom move = 1 1.403e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98161 | 0.98161 | 0.98161 | 0.0 | 83.11 Neigh | 0.06035 | 0.06035 | 0.06035 | 0.0 | 5.11 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 2.98 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.09 Other | | 0.1027 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 111 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 : 116103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116103 -521.10299 -521.10299 -77.974942 -358.32165 -275.69011 400.08693 -521.10299 0 116200 -521.10509 -521.10509 4.9086899 2.1079487 6.9608899 5.6572312 -521.10509 0 116300 -521.1051 -521.1051 -0.84708762 0.5441701 -1.6286727 -1.4567602 -521.1051 0 116400 -521.1051 -521.1051 -0.030018006 -0.035952315 -0.00070413011 -0.053397574 -521.1051 0 116490 -521.1051 -521.1051 -1.3220792e-06 -4.681344e-06 -4.2212465e-06 4.9363529e-06 -521.1051 0 Loop time of 0.49602 on 1 procs for 387 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 = -521.102986143 -521.105100056 -521.105100056 Force two-norm initial, final = 0.495119 4.49596e-08 Force max component initial, final = 0.299415 9.78833e-09 Final line search alpha, max atom move = 1 9.78833e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39205 | 0.39205 | 0.39205 | 0.0 | 79.04 Neigh | 0.047002 | 0.047002 | 0.047002 | 0.0 | 9.48 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.20 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.0406 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116490 -521.06545 -521.06545 -343.69327 -742.94209 -373.59813 85.460429 -521.06545 0 116500 -521.06638 -521.06638 153.88406 151.37769 15.228798 295.04569 -521.06638 0 116600 -521.06648 -521.06648 7.82058 6.7006775 7.2004615 9.5606011 -521.06648 0 116700 -521.06648 -521.06648 1.1920933 0.3560292 0.74150931 2.4787414 -521.06648 0 116800 -521.06648 -521.06648 0.79181791 0.80240676 1.1740277 0.39901922 -521.06648 0 116900 -521.06648 -521.06648 0.40138229 -0.38384539 0.27485411 1.3131381 -521.06648 0 117000 -521.06648 -521.06648 0.21054323 0.21020139 0.14098297 0.28044534 -521.06648 0 117100 -521.06648 -521.06648 0.085475752 0.069571423 0.012027956 0.17482788 -521.06648 0 117200 -521.06648 -521.06648 0.70025205 0.71246064 0.71531525 0.67298027 -521.06648 0 117245 -521.06648 -521.06648 0.0083085 0.024522158 0.047606606 -0.047203263 -521.06648 0 Loop time of 0.831198 on 1 procs for 755 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 = -521.065448332 -521.066479205 -521.066479205 Force two-norm initial, final = 0.643451 5.38971e-05 Force max component initial, final = 0.556052 3.56306e-05 Final line search alpha, max atom move = 1 3.56306e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70906 | 0.70906 | 0.70906 | 0.0 | 85.31 Neigh | 0.02617 | 0.02617 | 0.02617 | 0.0 | 3.15 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 2.87 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.0712 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 117245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117245 -521.02896 -521.02896 -495.59051 -919.26172 -438.94806 -128.56176 -521.02896 0 117300 -521.02946 -521.02946 9.4143259 7.8746925 8.7720285 11.596257 -521.02946 0 117400 -521.02946 -521.02946 0.82538921 0.41520602 1.6081828 0.45277886 -521.02946 0 117500 -521.02946 -521.02946 0.56431061 0.26873612 1.4579164 -0.033720689 -521.02946 0 117600 -521.02946 -521.02946 -0.037037574 0.071700643 -0.046651496 -0.13616187 -521.02946 0 117700 -521.02946 -521.02946 -1.006519e-06 -7.1007574e-06 -2.9694099e-05 3.37753e-05 -521.02946 0 117800 -521.02946 -521.02946 -8.3791777e-07 -2.1785096e-06 4.070022e-07 -7.422459e-07 -521.02946 0 117829 -521.02946 -521.02946 4.8400223e-09 -6.5672207e-08 6.4330419e-08 1.5861855e-08 -521.02946 0 Loop time of 0.674384 on 1 procs for 584 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 = -521.028960553 -521.029456216 -521.029456216 Force two-norm initial, final = 0.776063 8.59135e-11 Force max component initial, final = 0.68801 4.91566e-11 Final line search alpha, max atom move = 1 4.91566e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5824 | 0.5824 | 0.5824 | 0.0 | 86.36 Neigh | 0.012338 | 0.012338 | 0.012338 | 0.0 | 1.83 Comm | 0.019013 | 0.019013 | 0.019013 | 0.0 | 2.82 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.05988 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 117829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117829 -520.99751 -520.99751 -471.35162 -792.5456 -445.65783 -175.85145 -520.99751 0 117900 -520.99777 -520.99777 0.097217995 0.17626913 0.048260176 0.067124679 -520.99777 0 118000 -520.99777 -520.99777 0.36383969 -0.29987761 0.73704247 0.6543542 -520.99777 0 118100 -520.99777 -520.99777 1.0018694 0.42082915 0.49007813 2.0947008 -520.99777 0 118200 -520.99777 -520.99777 -0.19672689 -0.56137295 0.027143665 -0.055951394 -520.99777 0 118300 -520.99777 -520.99777 0.00090651657 0.007329454 -0.004171979 -0.00043792528 -520.99777 0 118400 -520.99777 -520.99777 -3.1705408e-09 -1.7588319e-06 1.3610561e-06 3.8826419e-07 -520.99777 0 118500 -520.99777 -520.99777 -9.1874969e-09 -2.0737656e-08 -1.0524469e-09 -5.7723875e-09 -520.99777 0 Loop time of 0.763115 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 = -520.997510603 -520.997774258 -520.997774258 Force two-norm initial, final = 0.697635 1.89356e-11 Force max component initial, final = 0.593123 1.55205e-11 Final line search alpha, max atom move = 1 1.55205e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6665 | 0.6665 | 0.6665 | 0.0 | 87.34 Neigh | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 0.98 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 2.76 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06718 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 118500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118500 -520.97404 -520.97404 -298.7128 -430.95581 -396.89996 -68.282621 -520.97404 0 118600 -520.97419 -520.97419 8.9197074 9.6410201 9.9327652 7.1853368 -520.97419 0 118700 -520.97419 -520.97419 1.8801075 3.5677764 0.29768777 1.7748584 -520.97419 0 118800 -520.97419 -520.97419 0.65700754 0.12528746 0.3428738 1.5028614 -520.97419 0 118900 -520.97419 -520.97419 0.32295393 0.50915675 -0.067026427 0.52673147 -520.97419 0 119000 -520.97419 -520.97419 0.17993052 -0.0035288879 0.28924853 0.25407191 -520.97419 0 119100 -520.97419 -520.97419 0.1819164 0.086292374 0.3468764 0.11258041 -520.97419 0 119200 -520.97419 -520.97419 0.18596469 0.22201305 0.22583428 0.11004674 -520.97419 0 119260 -520.97419 -520.97419 0.023832316 0.024509499 0.023015421 0.023972027 -520.97419 0 Loop time of 0.908445 on 1 procs for 760 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 = -520.974036386 -520.97418576 -520.97418576 Force two-norm initial, final = 0.445271 3.68779e-05 Force max component initial, final = 0.322488 1.8341e-05 Final line search alpha, max atom move = 1 1.8341e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78193 | 0.78193 | 0.78193 | 0.0 | 86.07 Neigh | 0.019697 | 0.019697 | 0.019697 | 0.0 | 2.17 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 2.81 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.08024 | | | 8.83 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: 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 = 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 : 119260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119260 -520.96049 -520.96049 -78.441342 -7.6659416 -321.28372 93.625632 -520.96049 0 119300 -520.96059 -520.96059 -5.5647799 -1.6873429 -3.3709372 -11.63606 -520.96059 0 119400 -520.9606 -520.9606 -0.17766437 -0.16413981 -0.24231561 -0.12653769 -520.9606 0 119500 -520.9606 -520.9606 -1.1697679 -1.8405101 -0.35849803 -1.3102955 -520.9606 0 119600 -520.9606 -520.9606 -0.524998 -0.037768691 -0.7999826 -0.73724271 -520.9606 0 119700 -520.9606 -520.9606 -0.018956766 -0.075976428 -0.055737199 0.074843329 -520.9606 0 119800 -520.9606 -520.9606 -0.00081342506 -0.00089282312 -0.00083868034 -0.0007087717 -520.9606 0 119900 -520.9606 -520.9606 5.8636352e-06 4.2504456e-06 -3.9023997e-06 1.724286e-05 -520.9606 0 120000 -520.9606 -520.9606 -2.038628e-07 -1.626442e-07 -1.639871e-07 -2.8495711e-07 -520.9606 0 120020 -520.9606 -520.9606 1.6835063e-08 3.8304701e-08 9.258835e-09 2.9416523e-09 -520.9606 0 Loop time of 0.879489 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.960491941 -520.960599011 -520.960599011 Force two-norm initial, final = 0.253507 3.82676e-11 Force max component initial, final = 0.240408 2.86621e-11 Final line search alpha, max atom move = 1 2.86621e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74959 | 0.74959 | 0.74959 | 0.0 | 85.23 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 2.97 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 2.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.07728 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4619 ave 4619 max 4619 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 = 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 : 120020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120020 -520.95815 -520.95815 78.138628 318.56448 -245.48656 161.33796 -520.95815 0 120100 -520.95821 -520.95821 -0.55953906 -2.2338207 -0.13894464 0.69414811 -520.95821 0 120200 -520.95821 -520.95821 0.28122622 0.40993511 0.46276995 -0.029026409 -520.95821 0 120300 -520.95821 -520.95821 0.035581333 0.056318862 -0.021641683 0.072066822 -520.95821 0 120400 -520.95821 -520.95821 0.0018888271 0.0096366673 0.00313231 -0.0071024959 -520.95821 0 120500 -520.95821 -520.95821 2.8914141e-06 6.4563709e-06 8.9735911e-07 1.3205124e-06 -520.95821 0 120600 -520.95821 -520.95821 3.9436823e-08 -1.9384058e-07 1.0318712e-07 2.0896392e-07 -520.95821 0 120700 -520.95821 -520.95821 -6.9645259e-10 5.8391243e-08 -4.4698806e-08 -1.5781794e-08 -520.95821 0 120702 -520.95821 -520.95821 -1.025749e-08 -2.3009548e-08 5.3099181e-11 -7.816022e-09 -520.95821 0 Loop time of 0.810254 on 1 procs for 682 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 = -520.958148075 -520.958214105 -520.958214105 Force two-norm initial, final = 0.324743 2.66618e-11 Force max component initial, final = 0.238377 1.72168e-11 Final line search alpha, max atom move = 1 1.72168e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69978 | 0.69978 | 0.69978 | 0.0 | 86.37 Neigh | 0.013002 | 0.013002 | 0.013002 | 0.0 | 1.60 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.07353 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 120702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120702 -520.96754 -520.96754 138.8214 517.9946 -166.48715 64.956759 -520.96754 0 120800 -520.9676 -520.9676 0.085724065 0.15645545 1.0076896 -0.90697281 -520.9676 0 120885 -520.9676 -520.9676 -0.13847037 -0.16301034 -0.002782441 -0.24961834 -520.9676 0 Loop time of 0.209616 on 1 procs for 183 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 = -520.967540511 -520.967601625 -520.967601625 Force two-norm initial, final = 0.410805 0.000288251 Force max component initial, final = 0.387626 0.000186803 Final line search alpha, max atom move = 1 0.000186803 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18328 | 0.18328 | 0.18328 | 0.0 | 87.44 Neigh | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.80 Comm | 0.0057886 | 0.0057886 | 0.0057886 | 0.0 | 2.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.11 Other | | 0.0186 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 120885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120885 -520.98893 -520.98893 153.21514 660.63923 -71.847847 -129.14595 -520.98893 0 120900 -520.98914 -520.98914 57.620947 82.192945 44.232914 46.436982 -520.98914 0 121000 -520.98916 -520.98916 1.3619479 1.3956215 0.61529879 2.0749233 -520.98916 0 121100 -520.98916 -520.98916 1.0600725 1.9051337 0.2266021 1.0484817 -520.98916 0 121200 -520.98916 -520.98916 0.62288741 1.0404267 0.57928509 0.24895047 -520.98916 0 121300 -520.98916 -520.98916 0.014569403 0.055699844 0.055204681 -0.067196316 -520.98916 0 121400 -520.98916 -520.98916 -0.00011363253 -0.00080169615 0.00083942612 -0.00037862757 -520.98916 0 121500 -520.98916 -520.98916 -1.1058926e-07 1.0069218e-06 -7.7172343e-07 -5.6696615e-07 -520.98916 0 121537 -520.98916 -520.98916 -2.9389781e-06 -2.8529387e-06 -2.7624883e-06 -3.2015074e-06 -520.98916 0 Loop time of 0.770982 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.988933234 -520.989162723 -520.989162723 Force two-norm initial, final = 0.509798 3.82763e-09 Force max component initial, final = 0.494385 2.39608e-09 Final line search alpha, max atom move = 1 2.39608e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6668 | 0.6668 | 0.6668 | 0.0 | 86.49 Neigh | 0.011334 | 0.011334 | 0.011334 | 0.0 | 1.47 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.07018 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 121537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121537 -521.02259 -521.02259 160.11858 778.60319 25.842351 -324.08979 -521.02259 0 121600 -521.02317 -521.02317 11.54963 -10.248999 29.555169 15.34272 -521.02317 0 121700 -521.02318 -521.02318 -0.41815547 -1.0604653 -0.92556718 0.7315661 -521.02318 0 121758 -521.02318 -521.02318 -0.073459398 0.058986743 -0.068692598 -0.21067234 -521.02318 0 Loop time of 0.290981 on 1 procs for 221 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 = -521.022591829 -521.023177503 -521.023177503 Force two-norm initial, final = 0.637906 0.000194835 Force max component initial, final = 0.582661 0.00015768 Final line search alpha, max atom move = 1 0.00015768 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22692 | 0.22692 | 0.22692 | 0.0 | 77.99 Neigh | 0.030536 | 0.030536 | 0.030536 | 0.0 | 10.49 Comm | 0.0093627 | 0.0093627 | 0.0093627 | 0.0 | 3.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.08 Other | | 0.02387 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 121758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121758 -521.06798 -521.06798 140.53718 816.56843 94.214184 -489.17108 -521.06798 0 121800 -521.06903 -521.06903 -24.363496 -4.4285853 -17.923142 -50.738762 -521.06903 0 121900 -521.06907 -521.06907 3.1748704 -1.8942133 5.2599294 6.158895 -521.06907 0 122000 -521.06907 -521.06907 0.0072205555 0.0088188435 0.023155195 -0.010312372 -521.06907 0 122100 -521.06907 -521.06907 0.10444568 0.10210534 0.079161712 0.13206999 -521.06907 0 122200 -521.06907 -521.06907 5.5391781e-05 5.0899426e-05 0.0001023917 1.2884214e-05 -521.06907 0 122300 -521.06907 -521.06907 -2.9125269e-08 -2.9468365e-08 -3.4875259e-08 -2.3032183e-08 -521.06907 0 122400 -521.06907 -521.06907 1.4960916e-08 -1.2783242e-08 -5.1911363e-09 6.2857127e-08 -521.06907 0 122405 -521.06907 -521.06907 -1.6208487e-08 -3.6536394e-08 1.1507948e-08 -2.3597016e-08 -521.06907 0 Loop time of 0.765957 on 1 procs for 647 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 = -521.067975558 -521.069069086 -521.069069086 Force two-norm initial, final = 0.726919 3.80509e-11 Force max component initial, final = 0.611055 2.73334e-11 Final line search alpha, max atom move = 1 2.73334e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65049 | 0.65049 | 0.65049 | 0.0 | 84.93 Neigh | 0.024304 | 0.024304 | 0.024304 | 0.0 | 3.17 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06799 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 122405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122405 -521.12287 -521.12287 51.727893 695.10206 106.83789 -646.75627 -521.12287 0 122500 -521.12468 -521.12468 3.3441476 3.3966995 3.299387 3.3363564 -521.12468 0 122600 -521.12469 -521.12469 -0.98438617 0.40852348 -2.2226504 -1.1390316 -521.12469 0 122700 -521.12469 -521.12469 -0.69859522 -1.1113045 -0.84884817 -0.13563299 -521.12469 0 122800 -521.12469 -521.12469 0.32010815 -0.08323544 0.68816244 0.35539745 -521.12469 0 122900 -521.12469 -521.12469 -0.0037512674 -0.0073685424 -0.0090325645 0.0051473048 -521.12469 0 123000 -521.12469 -521.12469 -0.0056967984 -0.005553193 -0.0058155233 -0.0057216789 -521.12469 0 123100 -521.12469 -521.12469 -0.00032217283 -0.00054179184 -0.0023017429 0.0018770162 -521.12469 0 123200 -521.12469 -521.12469 -3.5857259e-07 -1.5599144e-06 1.142889e-06 -6.5869235e-07 -521.12469 0 123231 -521.12469 -521.12469 4.8622066e-08 4.5796805e-08 5.7793253e-08 4.2276142e-08 -521.12469 0 Loop time of 0.933457 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.122865692 -521.124690123 -521.124690123 Force two-norm initial, final = 0.73446 8.98659e-11 Force max component initial, final = 0.520133 4.32427e-11 Final line search alpha, max atom move = 1 4.32427e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 84.46 Neigh | 0.03477 | 0.03477 | 0.03477 | 0.0 | 3.72 Comm | 0.027352 | 0.027352 | 0.027352 | 0.0 | 2.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08187 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 123231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123231 -521.18351 -521.18351 -119.22099 407.99065 63.644467 -829.29809 -521.18351 0 123300 -521.18637 -521.18637 -7.8288334 -6.1128558 -10.399698 -6.973946 -521.18637 0 123400 -521.18642 -521.18642 2.9389222 1.8897862 4.1158278 2.8111525 -521.18642 0 123500 -521.18642 -521.18642 0.28539388 0.40919983 0.58072296 -0.13374115 -521.18642 0 123600 -521.18642 -521.18642 0.04681747 -0.30311382 0.42847685 0.015089378 -521.18642 0 123700 -521.18642 -521.18642 -0.14265108 -0.1419689 -0.16097581 -0.12500852 -521.18642 0 123800 -521.18642 -521.18642 0.033606012 0.039863703 0.0077589553 0.053195378 -521.18642 0 123900 -521.18642 -521.18642 -0.0035722849 -0.0082912734 0.017620602 -0.020046183 -521.18642 0 124000 -521.18642 -521.18642 -1.1593717e-06 -6.8000729e-07 4.0240163e-06 -6.8221241e-06 -521.18642 0 124100 -521.18642 -521.18642 6.8016929e-08 6.3154338e-08 7.5888057e-08 6.5008393e-08 -521.18642 0 124121 -521.18642 -521.18642 5.0506615e-08 9.183234e-08 2.6612187e-08 3.3075317e-08 -521.18642 0 Loop time of 1.03486 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.183513125 -521.186420928 -521.186420928 Force two-norm initial, final = 0.725811 9.47859e-11 Force max component initial, final = 0.620496 6.86904e-11 Final line search alpha, max atom move = 1 6.86904e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8605 | 0.8605 | 0.8605 | 0.0 | 83.15 Neigh | 0.052705 | 0.052705 | 0.052705 | 0.0 | 5.09 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 3.00 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.08945 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 124121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124121 -521.24587 -521.24587 -334.71686 50.470388 -9.5778473 -1045.0431 -521.24587 0 124200 -521.25019 -521.25019 -73.295063 -13.424328 -47.978362 -158.4825 -521.25019 0 124300 -521.25023 -521.25023 7.2149919 5.365901 3.8153958 12.463679 -521.25023 0 124400 -521.25023 -521.25023 0.14106343 0.18369691 -0.040064176 0.27955756 -521.25023 0 124500 -521.25023 -521.25023 -0.00093055789 -0.00055140321 -0.001190708 -0.0010495625 -521.25023 0 124600 -521.25023 -521.25023 -1.8543647e-05 -1.8965908e-05 -1.0648775e-05 -2.601626e-05 -521.25023 0 124700 -521.25023 -521.25023 5.9600472e-07 5.8179234e-07 6.6604883e-07 5.4017299e-07 -521.25023 0 124800 -521.25023 -521.25023 2.1921941e-07 3.0355925e-07 7.1581289e-08 2.8251769e-07 -521.25023 0 124816 -521.25023 -521.25023 -1.087288e-08 -4.4892988e-08 2.0870403e-08 -8.5960553e-09 -521.25023 0 Loop time of 0.858601 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 = -521.245867296 -521.250230558 -521.250230558 Force two-norm initial, final = 0.825646 4.10028e-11 Force max component initial, final = 0.781806 3.35748e-11 Final line search alpha, max atom move = 1 3.35748e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69112 | 0.69112 | 0.69112 | 0.0 | 80.49 Neigh | 0.066073 | 0.066073 | 0.066073 | 0.0 | 7.70 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 3.14 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.07352 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 112 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 : 124816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124816 -521.30693 -521.30693 -531.62321 -242.92061 -85.860741 -1266.0883 -521.30693 0 124900 -521.31271 -521.31271 -153.91464 -135.56733 -222.59756 -103.57902 -521.31271 0 125000 -521.31289 -521.31289 -33.978191 -22.848527 -42.160609 -36.925438 -521.31289 0 125100 -521.31289 -521.31289 -0.26959188 0.097355884 -0.85891345 -0.047218076 -521.31289 0 125200 -521.31289 -521.31289 1.3106553 1.2691822 1.4037163 1.2590672 -521.31289 0 125300 -521.31289 -521.31289 -0.23639511 -0.55309174 -0.3556843 0.19959071 -521.31289 0 125400 -521.31289 -521.31289 -0.064670894 -0.037550074 -0.056008319 -0.10045429 -521.31289 0 125500 -521.31289 -521.31289 -0.15314789 -0.082443634 -0.17767703 -0.199323 -521.31289 0 125600 -521.31289 -521.31289 0.083412152 0.087740935 0.066453463 0.09604206 -521.31289 0 125700 -521.31289 -521.31289 0.013248373 0.013195008 0.015183117 0.011366995 -521.31289 0 125800 -521.31289 -521.31289 0.000952376 0.00046917633 0.0020489995 0.00033895216 -521.31289 0 125865 -521.31289 -521.31289 -0.00014481053 -3.195003e-05 -0.00024559287 -0.0001568887 -521.31289 0 Loop time of 1.23318 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.306934438 -521.31289356 -521.31289356 Force two-norm initial, final = 1.01276 2.61926e-07 Force max component initial, final = 0.946968 1.83632e-07 Final line search alpha, max atom move = 1 1.83632e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 83.10 Neigh | 0.063304 | 0.063304 | 0.063304 | 0.0 | 5.13 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 3.02 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.08 Other | | 0.1066 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 117 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 : 125865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125865 -521.36514 -521.36514 -657.02462 -369.57175 -154.24472 -1447.2574 -521.36514 0 125900 -521.37171 -521.37171 -260.68023 -478.30391 -76.206359 -227.53042 -521.37171 0 126000 -521.37237 -521.37237 -16.657135 -57.977843 11.594537 -3.5880986 -521.37237 0 126100 -521.3724 -521.3724 -0.16018341 -1.554844 1.5403719 -0.46607809 -521.3724 0 126200 -521.37241 -521.37241 0.02563687 0.029558398 0.028952743 0.018399469 -521.37241 0 126300 -521.37241 -521.37241 2.7241382e-06 2.9454533e-06 2.510975e-06 2.7159864e-06 -521.37241 0 126396 -521.37241 -521.37241 1.8589104e-08 -3.5190853e-08 4.3257729e-08 4.7700435e-08 -521.37241 0 Loop time of 0.58928 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 = -521.365143828 -521.372405963 -521.372405963 Force two-norm initial, final = 1.17015 5.6e-11 Force max component initial, final = 1.08217 3.56707e-11 Final line search alpha, max atom move = 1 3.56707e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 80.62 Neigh | 0.047381 | 0.047381 | 0.047381 | 0.0 | 8.04 Comm | 0.018479 | 0.018479 | 0.018479 | 0.0 | 3.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.08 Other | | 0.04771 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126396 -521.42006 -521.42006 -693.29602 -300.36798 -208.76714 -1570.7529 -521.42006 0 126400 -521.42124 -521.42124 -1696.949 -2524.417 -2513.299 -53.130953 -521.42124 0 126500 -521.42797 -521.42797 -27.632245 129.11211 -4.4551007 -207.55375 -521.42797 0 126600 -521.42801 -521.42801 2.081919 4.4075963 4.6556585 -2.8174979 -521.42801 0 126700 -521.42801 -521.42801 0.58317462 0.6658018 1.2635159 -0.17979387 -521.42801 0 126800 -521.42801 -521.42801 -0.10327685 -0.19387614 0.0092244418 -0.12517886 -521.42801 0 126900 -521.42801 -521.42801 -0.057832514 -0.074166297 -0.032053155 -0.06727809 -521.42801 0 127000 -521.42801 -521.42801 -0.10627267 0.056565071 -0.30063205 -0.074751028 -521.42801 0 127100 -521.42801 -521.42801 0.5224533 0.93317833 0.28946241 0.34471918 -521.42801 0 127200 -521.42801 -521.42801 4.9818476e-05 1.6576009e-05 7.9177696e-05 5.3701724e-05 -521.42801 0 127300 -521.42801 -521.42801 9.3183769e-08 8.6258056e-08 9.7446291e-08 9.5846959e-08 -521.42801 0 127348 -521.42801 -521.42801 6.8551405e-09 1.4797441e-08 2.0236142e-09 3.7443667e-09 -521.42801 0 Loop time of 1.04244 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.420063644 -521.428012218 -521.428012218 Force two-norm initial, final = 1.25201 1.19531e-11 Force max component initial, final = 1.17414 1.10567e-11 Final line search alpha, max atom move = 1 1.10567e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8659 | 0.8659 | 0.8659 | 0.0 | 83.06 Neigh | 0.055875 | 0.055875 | 0.055875 | 0.0 | 5.36 Comm | 0.031385 | 0.031385 | 0.031385 | 0.0 | 3.01 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.08 Other | | 0.08814 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 127348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127348 -521.47265 -521.47265 -751.47163 -266.20786 -258.5168 -1729.6902 -521.47265 0 127400 -521.48087 -521.48087 37.736704 43.952181 28.960403 40.29753 -521.48087 0 127500 -521.48118 -521.48118 26.469748 25.746785 19.076302 34.586155 -521.48118 0 127600 -521.48119 -521.48119 -0.14985048 0.94595558 -0.46990805 -0.92559895 -521.48119 0 127700 -521.48119 -521.48119 -2.3728277e-05 -2.8742263e-05 -8.2174155e-05 3.9731588e-05 -521.48119 0 127800 -521.48119 -521.48119 5.3387956e-08 3.5866809e-09 1.8340451e-08 1.3823674e-07 -521.48119 0 127853 -521.48119 -521.48119 4.3327815e-08 3.6524448e-08 9.0505301e-08 2.9536971e-09 -521.48119 0 Loop time of 0.557917 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 = -521.472648281 -521.481194068 -521.481194068 Force two-norm initial, final = 1.36435 7.48595e-11 Force max component initial, final = 1.29252 6.76006e-11 Final line search alpha, max atom move = 1 6.76006e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4408 | 0.4408 | 0.4408 | 0.0 | 79.01 Neigh | 0.054593 | 0.054593 | 0.054593 | 0.0 | 9.79 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 3.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.04407 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127853 -521.52767 -521.52767 -1001.2706 -672.51519 -313.47189 -2017.8246 -521.52767 0 127900 -521.53673 -521.53673 -117.37812 -153.59877 134.29145 -332.82705 -521.53673 0 128000 -521.53753 -521.53753 0.45810606 4.2862901 5.9294737 -8.8414457 -521.53753 0 128100 -521.53754 -521.53754 -0.38714988 -0.87054611 -5.0771813 4.7862778 -521.53754 0 128200 -521.53754 -521.53754 1.5963906 2.3618575 3.110271 -0.68295667 -521.53754 0 128300 -521.53754 -521.53754 0.00053165843 0.00059516787 0.00043707485 0.00056273256 -521.53754 0 128400 -521.53754 -521.53754 4.3987655e-06 5.6421917e-06 7.7588316e-07 6.7782217e-06 -521.53754 0 128500 -521.53754 -521.53754 -3.9045286e-08 -3.4428212e-08 -2.9796448e-08 -5.2911199e-08 -521.53754 0 128538 -521.53754 -521.53754 8.3502356e-08 9.4523902e-08 8.1008834e-08 7.4974332e-08 -521.53754 0 Loop time of 0.75209 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 = -521.527669649 -521.537544598 -521.537544598 Force two-norm initial, final = 1.64276 1.08585e-10 Force max component initial, final = 1.50728 7.05778e-11 Final line search alpha, max atom move = 1 7.05778e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6167 | 0.6167 | 0.6167 | 0.0 | 82.00 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 6.37 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 3.10 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.08 Other | | 0.06339 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128538 -521.5935 -521.5935 -1346.16 -1432.9708 -351.87312 -2253.6361 -521.5935 0 128600 -521.6039 -521.6039 58.691319 194.02958 2.6030807 -20.558709 -521.6039 0 128700 -521.60406 -521.60406 -0.77848027 -2.6857954 0.43899167 -0.088637045 -521.60406 0 128800 -521.60407 -521.60407 0.036657976 1.5530256 -1.3933702 -0.049681525 -521.60407 0 128900 -521.60407 -521.60407 3.7282409e-05 0.0023727071 7.5822641e-05 -0.0023366825 -521.60407 0 129000 -521.60407 -521.60407 -3.0203872e-07 -6.5817046e-07 5.0222966e-06 -5.2702423e-06 -521.60407 0 129078 -521.60407 -521.60407 -6.9260246e-08 -1.807634e-07 -1.0981829e-07 8.2800959e-08 -521.60407 0 Loop time of 0.597641 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 = -521.593501637 -521.60406579 -521.60406579 Force two-norm initial, final = 2.04174 1.69876e-10 Force max component initial, final = 1.68267 1.34925e-10 Final line search alpha, max atom move = 1 1.34925e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48455 | 0.48455 | 0.48455 | 0.0 | 81.08 Neigh | 0.044506 | 0.044506 | 0.044506 | 0.0 | 7.45 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.0494 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129078 -521.66914 -521.66914 -1338.0385 -1715.0394 -306.20152 -1992.8746 -521.66914 0 129100 -521.67582 -521.67582 10.433879 303.6038 208.46302 -480.76518 -521.67582 0 129200 -521.67656 -521.67656 -7.6153505 -7.5690026 -9.6868037 -5.5902454 -521.67656 0 129300 -521.67657 -521.67657 -0.037836314 -1.0265741 -0.16398636 1.0770515 -521.67657 0 129400 -521.67657 -521.67657 -1.2599145 -0.20703577 -2.2112407 -1.361467 -521.67657 0 129500 -521.67657 -521.67657 0.00031512728 0.010723417 0.006633423 -0.016411458 -521.67657 0 129600 -521.67657 -521.67657 -0.00010117701 -0.00011343221 -9.501446e-05 -9.5084379e-05 -521.67657 0 129696 -521.67657 -521.67657 -3.399144e-08 -8.6678479e-09 -2.775859e-08 -6.5547881e-08 -521.67657 0 Loop time of 0.700353 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.669144775 -521.676574881 -521.676574881 Force two-norm initial, final = 1.99861 6.85087e-11 Force max component initial, final = 1.48718 4.8914e-11 Final line search alpha, max atom move = 1 4.8914e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 80.22 Neigh | 0.058932 | 0.058932 | 0.058932 | 0.0 | 8.41 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 3.14 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05694 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 126 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 : 129696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129696 -521.73139 -521.73139 -774.32093 -1047.5429 -141.93452 -1133.4854 -521.73139 0 129700 -521.73186 -521.73186 -1516.0654 -1619.9318 -1779.1028 -1149.1616 -521.73186 0 129800 -521.73378 -521.73378 -44.715906 -51.692247 -38.951981 -43.503489 -521.73378 0 129900 -521.7338 -521.7338 8.2766388 7.264302 7.4788409 10.086773 -521.7338 0 130000 -521.7338 -521.7338 -0.050319282 0.010339438 -0.12783849 -0.033458797 -521.7338 0 130100 -521.7338 -521.7338 -2.0727908e-05 -0.00050825543 -0.00029134982 0.00073742153 -521.7338 0 130200 -521.7338 -521.7338 -9.7781803e-09 -1.8774998e-07 2.2300901e-07 -6.4593573e-08 -521.7338 0 130246 -521.7338 -521.7338 -1.5165607e-08 4.4855611e-08 -6.4705447e-08 -2.5646984e-08 -521.7338 0 Loop time of 0.596714 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.731391667 -521.733801668 -521.733801668 Force two-norm initial, final = 1.17039 6.68013e-11 Force max component initial, final = 0.845479 4.82459e-11 Final line search alpha, max atom move = 1 4.82459e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 83.53 Neigh | 0.027773 | 0.027773 | 0.027773 | 0.0 | 4.65 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 3.03 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.05172 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 130246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130246 -521.75347 -521.75347 -52.677635 -99.450998 77.510213 -136.09212 -521.75347 0 130300 -521.75366 -521.75366 2.103931 4.1415838 0.032228397 2.1379807 -521.75366 0 130400 -521.75367 -521.75367 -3.0129581 0.66868757 -6.0197436 -3.6878182 -521.75367 0 130500 -521.75367 -521.75367 -1.606515 -0.002846219 -2.8675752 -1.9491236 -521.75367 0 130600 -521.75367 -521.75367 -10.888023 -16.344187 -27.50329 11.183407 -521.75367 0 130700 -521.75367 -521.75367 1.3272174 1.0627168 2.5386312 0.38030426 -521.75367 0 130800 -521.75367 -521.75367 -1.0136633 -0.9913807 -0.87168219 -1.1779269 -521.75367 0 130900 -521.75367 -521.75367 1.0901053 0.51834704 1.6845954 1.0673734 -521.75367 0 131000 -521.75367 -521.75367 -0.01637587 0.044472056 -0.13546455 0.041864889 -521.75367 0 131100 -521.75367 -521.75367 0.0026704922 0.0034431131 0.0041981943 0.00037016914 -521.75367 0 131200 -521.75367 -521.75367 1.7390048e-05 7.6648809e-06 -8.8717862e-06 5.3377049e-05 -521.75367 0 131300 -521.75367 -521.75367 -3.2399501e-07 -4.2799814e-06 2.6668898e-06 6.4110657e-07 -521.75367 0 131371 -521.75367 -521.75367 1.6669017e-07 1.864124e-07 1.8267553e-07 1.3098259e-07 -521.75367 0 Loop time of 1.13251 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.753468333 -521.753671889 -521.753671889 Force two-norm initial, final = 0.148094 2.17902e-10 Force max component initial, final = 0.101489 1.39016e-10 Final line search alpha, max atom move = 1 1.39016e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97861 | 0.97861 | 0.97861 | 0.0 | 86.41 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 1.81 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 2.90 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.09 Other | | 0.09927 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 131371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131371 -521.70255 -521.70255 598.11403 260.495 626.07044 907.77664 -521.70255 0 131400 -521.70377 -521.70377 16.288904 95.957959 66.740783 -113.83203 -521.70377 0 131500 -521.70395 -521.70395 2.2040786 12.888833 -2.8815592 -3.3950377 -521.70395 0 131600 -521.70395 -521.70395 0.22460313 0.22740584 0.22453992 0.22186364 -521.70395 0 131700 -521.70395 -521.70395 -0.064129084 -0.043506425 -0.078196747 -0.070684079 -521.70395 0 131760 -521.70395 -521.70395 -0.011094249 -0.013232146 -0.0091503853 -0.010900215 -521.70395 0 Loop time of 0.430755 on 1 procs for 389 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 = -521.702548822 -521.703950754 -521.703950754 Force two-norm initial, final = 0.857815 1.51994e-05 Force max component initial, final = 0.676955 9.87017e-06 Final line search alpha, max atom move = 1 9.87017e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33823 | 0.33823 | 0.33823 | 0.0 | 78.52 Neigh | 0.044515 | 0.044515 | 0.044515 | 0.0 | 10.33 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 3.21 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.09 Other | | 0.0337 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 131760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131760 -521.68366 -521.68366 579.40408 519.24069 415.53515 803.4364 -521.68366 0 131800 -521.68484 -521.68484 19.911095 18.162407 2.8815932 38.689286 -521.68484 0 131900 -521.6849 -521.6849 0.49568248 1.8307955 2.2053616 -2.5491097 -521.6849 0 132000 -521.6849 -521.6849 -1.3368639 -2.2103708 -0.65731145 -1.1429095 -521.6849 0 132100 -521.6849 -521.6849 -0.37951716 -0.28091704 -0.41001097 -0.44762347 -521.6849 0 132200 -521.6849 -521.6849 0.23903028 0.13492681 0.4100538 0.17211024 -521.6849 0 132300 -521.6849 -521.6849 0.63319035 0.55612884 0.37168582 0.97175639 -521.6849 0 132400 -521.6849 -521.6849 0.20735604 0.20243402 0.19376421 0.22586988 -521.6849 0 132500 -521.6849 -521.6849 -0.0010105542 0.086954292 0.0036005138 -0.093586469 -521.6849 0 132600 -521.6849 -521.6849 0.17714762 0.15500347 0.23398478 0.14245461 -521.6849 0 132700 -521.6849 -521.6849 0.14048622 0.26746511 0.09686293 0.057130628 -521.6849 0 132800 -521.6849 -521.6849 0.03242581 -0.036909468 0.053357865 0.080829032 -521.6849 0 132900 -521.6849 -521.6849 0.00084446542 0.0003385861 0.00088497316 0.001309837 -521.6849 0 133000 -521.6849 -521.6849 2.1788997e-05 -3.4860549e-05 2.7198552e-05 7.3028988e-05 -521.6849 0 133100 -521.6849 -521.6849 2.6488381e-08 -4.3901521e-08 2.040814e-07 -8.0714736e-08 -521.6849 0 133117 -521.6849 -521.6849 -2.5377358e-08 -3.446865e-08 -2.8038862e-08 -1.3624561e-08 -521.6849 0 Loop time of 1.32475 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 = -521.683663974 -521.684901957 -521.684901957 Force two-norm initial, final = 0.789971 9.80016e-11 Force max component initial, final = 0.599252 2.57129e-11 Final line search alpha, max atom move = 1 2.57129e-11 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 85.65 Neigh | 0.039314 | 0.039314 | 0.039314 | 0.0 | 2.97 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 2.89 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.08 Other | | 0.1111 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133117 -521.63422 -521.63422 824.96993 685.19825 501.96429 1287.7472 -521.63422 0 133200 -521.63711 -521.63711 -41.517741 -38.126274 -90.657454 4.2305046 -521.63711 0 133300 -521.63713 -521.63713 3.6070812 0.9534434 2.7009346 7.1668657 -521.63713 0 133400 -521.63713 -521.63713 1.159816 0.74010005 2.7084451 0.030902767 -521.63713 0 133500 -521.63713 -521.63713 0.89546503 0.96594285 1.0622687 0.6581835 -521.63713 0 133600 -521.63713 -521.63713 0.81764679 1.441225 0.20172625 0.80998909 -521.63713 0 133700 -521.63713 -521.63713 0.23513097 0.24999178 0.3022705 0.15313063 -521.63713 0 133800 -521.63713 -521.63713 0.086847402 0.12001121 0.070741758 0.069789241 -521.63713 0 133900 -521.63713 -521.63713 0.00036714011 -0.0025524725 0.014123002 -0.01046911 -521.63713 0 134000 -521.63713 -521.63713 9.6086054e-09 1.4767367e-07 -1.6977317e-07 5.0925318e-08 -521.63713 0 134082 -521.63713 -521.63713 2.8919064e-08 2.8054121e-08 2.56483e-08 3.3054771e-08 -521.63713 0 Loop time of 0.957385 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.634222867 -521.637129434 -521.637129434 Force two-norm initial, final = 1.16878 4.18959e-11 Force max component initial, final = 0.96065 2.46585e-11 Final line search alpha, max atom move = 1 2.46585e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80437 | 0.80437 | 0.80437 | 0.0 | 84.02 Neigh | 0.04434 | 0.04434 | 0.04434 | 0.0 | 4.63 Comm | 0.028744 | 0.028744 | 0.028744 | 0.0 | 3.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.07887 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134082 -521.56974 -521.56974 909.59053 674.43344 514.32272 1540.0154 -521.56974 0 134100 -521.57306 -521.57306 162.49113 275.86316 291.12008 -79.509849 -521.57306 0 134200 -521.57384 -521.57384 9.40075 11.927917 5.6780089 10.596324 -521.57384 0 134300 -521.57385 -521.57385 -0.47554978 -0.39502864 -0.82562974 -0.20599098 -521.57385 0 134400 -521.57385 -521.57385 -0.082445886 -0.085503942 -0.0945129 -0.067320817 -521.57385 0 134500 -521.57385 -521.57385 -0.62789323 -0.78344938 -0.66504488 -0.43518543 -521.57385 0 134600 -521.57385 -521.57385 -0.020844849 -0.03635235 0.048405009 -0.074587206 -521.57385 0 134700 -521.57385 -521.57385 -0.02631783 -0.016141751 0.016800627 -0.079612365 -521.57385 0 134800 -521.57385 -521.57385 0.00019883947 -0.00018449023 0.0018621581 -0.0010811495 -521.57385 0 134900 -521.57385 -521.57385 -0.0003104725 0.0012970334 -0.0015722453 -0.00065620554 -521.57385 0 135000 -521.57385 -521.57385 2.0135505e-08 -4.0720775e-08 1.5946261e-07 -5.833532e-08 -521.57385 0 135100 -521.57385 -521.57385 1.1851197e-08 -4.8737034e-08 -1.8142143e-08 1.0243277e-07 -521.57385 0 135116 -521.57385 -521.57385 -9.1313323e-09 -2.0691524e-08 2.6286715e-09 -9.3311443e-09 -521.57385 0 Loop time of 1.05844 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.569738994 -521.573846289 -521.573846289 Force two-norm initial, final = 1.33217 2.01187e-11 Force max component initial, final = 1.14915 1.54449e-11 Final line search alpha, max atom move = 1 1.54449e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89839 | 0.89839 | 0.89839 | 0.0 | 84.88 Neigh | 0.038128 | 0.038128 | 0.038128 | 0.0 | 3.60 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 2.95 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.08946 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 83 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 : 135116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135116 -521.50361 -521.50361 920.56366 660.29954 500.05999 1601.3315 -521.50361 0 135200 -521.50801 -521.50801 23.052828 116.98555 -133.43134 85.604273 -521.50801 0 135300 -521.50808 -521.50808 -1.5468689 -0.9210718 -0.4931588 -3.2263762 -521.50808 0 135396 -521.50808 -521.50808 0.003171999 0.0035189448 0.0019770089 0.0040200432 -521.50808 0 Loop time of 0.310159 on 1 procs for 280 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 = -521.503610709 -521.508080524 -521.508080524 Force two-norm initial, final = 1.36517 4.57073e-06 Force max component initial, final = 1.1953 3.0006e-06 Final line search alpha, max atom move = 1 3.0006e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23865 | 0.23865 | 0.23865 | 0.0 | 76.95 Neigh | 0.037848 | 0.037848 | 0.037848 | 0.0 | 12.20 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 3.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.07 Other | | 0.02321 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 87 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 : 135396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135396 -521.44529 -521.44529 848.91516 629.32689 460.83159 1456.587 -521.44529 0 135400 -521.44562 -521.44562 -212.39119 -457.63007 -679.02466 499.48115 -521.44562 0 135500 -521.44907 -521.44907 4.0974258 4.1578969 3.9600252 4.1743552 -521.44907 0 135600 -521.44907 -521.44907 -1.0316855 -1.3259495 -0.17405305 -1.5950538 -521.44907 0 135700 -521.44907 -521.44907 -1.531921 -2.7872097 -1.8439936 0.035440431 -521.44907 0 135800 -521.44907 -521.44907 -0.74291601 -0.30378829 -0.81720884 -1.1077509 -521.44907 0 135900 -521.44907 -521.44907 -0.041931422 0.020371005 -0.012800997 -0.13336427 -521.44907 0 136000 -521.44907 -521.44907 -0.064608352 -0.076441781 -0.027392702 -0.089990572 -521.44907 0 136100 -521.44907 -521.44907 0.018414439 -0.083899796 0.034396879 0.10474623 -521.44907 0 136200 -521.44907 -521.44907 -1.7638359e-08 -2.972069e-07 1.1913424e-07 1.2515758e-07 -521.44907 0 136280 -521.44907 -521.44907 5.6602575e-08 -1.7259073e-07 2.1281751e-07 1.2958094e-07 -521.44907 0 Loop time of 0.936913 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 = -521.445292292 -521.449069123 -521.449069123 Force two-norm initial, final = 1.25036 2.50034e-10 Force max component initial, final = 1.08765 1.58979e-10 Final line search alpha, max atom move = 1 1.58979e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8007 | 0.8007 | 0.8007 | 0.0 | 85.46 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 2.92 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 2.91 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.09 Other | | 0.08057 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 136280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136280 -521.39781 -521.39781 661.2511 490.54547 378.67238 1114.5354 -521.39781 0 136300 -521.3998 -521.3998 51.007335 23.163089 30.91725 98.941667 -521.3998 0 136400 -521.40011 -521.40011 12.658505 20.954345 2.6378716 14.383299 -521.40011 0 136500 -521.40011 -521.40011 5.9854424 12.074338 8.3730534 -2.4910646 -521.40011 0 136600 -521.40011 -521.40011 2.0895184 3.7193348 2.9497045 -0.40048404 -521.40011 0 136700 -521.40011 -521.40011 3.107307 5.5226353 2.1796638 1.619622 -521.40011 0 136800 -521.40012 -521.40012 1.5996747 0.90841429 4.2354788 -0.34486904 -521.40012 0 136900 -521.40012 -521.40012 0.56273604 -0.12603744 1.1663582 0.64788734 -521.40012 0 137000 -521.40012 -521.40012 0.53521218 0.82726526 0.26115593 0.51721534 -521.40012 0 137100 -521.40012 -521.40012 0.050863641 0.095698006 0.020855681 0.036037237 -521.40012 0 137145 -521.40012 -521.40012 -0.054289957 -0.23172413 -0.020610618 0.089464876 -521.40012 0 Loop time of 0.956963 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.397807358 -521.400115158 -521.400115158 Force two-norm initial, final = 0.96511 0.000190234 Force max component initial, final = 0.832529 0.000173135 Final line search alpha, max atom move = 1 0.000173135 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80552 | 0.80552 | 0.80552 | 0.0 | 84.17 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 4.27 Comm | 0.028082 | 0.028082 | 0.028082 | 0.0 | 2.93 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.08142 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 137145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137145 -521.35895 -521.35895 408.30896 253.14858 281.16133 690.61699 -521.35895 0 137200 -521.35987 -521.35987 -2.4586861 -19.384728 5.7647841 6.2438859 -521.35987 0 137300 -521.35989 -521.35989 -1.2611915 0.0053706347 -0.7830633 -3.0058817 -521.35989 0 137400 -521.35989 -521.35989 0.37347876 0.17319979 0.80659647 0.14064001 -521.35989 0 137500 -521.35989 -521.35989 -0.00099135059 0.079101436 -0.0054549113 -0.076620577 -521.35989 0 137600 -521.35989 -521.35989 -0.062826178 0.10650436 -0.31786437 0.022881476 -521.35989 0 137700 -521.35989 -521.35989 0.1019903 0.26313327 -0.097092982 0.13993062 -521.35989 0 137800 -521.35989 -521.35989 0.0015375076 0.0031260335 0.0016661146 -0.0001796254 -521.35989 0 137900 -521.35989 -521.35989 -2.9012559e-07 -2.8345381e-07 -2.7151867e-07 -3.1540429e-07 -521.35989 0 137961 -521.35989 -521.35989 -1.4252853e-08 1.305002e-08 -2.8635992e-09 -5.2944979e-08 -521.35989 0 Loop time of 1.43445 on 1 procs for 816 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 = -521.358948861 -521.359889942 -521.359889942 Force two-norm initial, final = 0.59642 4.44071e-11 Force max component initial, final = 0.516016 3.95591e-11 Final line search alpha, max atom move = 1 3.95591e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 87.20 Neigh | 0.044822 | 0.044822 | 0.044822 | 0.0 | 3.12 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 1.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1096 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 137961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137961 -521.32566 -521.32566 174.91952 4.5620519 198.96254 321.23398 -521.32566 0 138000 -521.32586 -521.32586 -2.4059378 0.97697119 -4.9139656 -3.2808188 -521.32586 0 138100 -521.32587 -521.32587 6.8767428 7.5746766 5.1004763 7.9550756 -521.32587 0 138200 -521.32587 -521.32587 -0.040675556 -0.15854062 -0.16558156 0.20209551 -521.32587 0 138300 -521.32587 -521.32587 0.035416176 0.03750129 0.034879449 0.033867789 -521.32587 0 138400 -521.32587 -521.32587 2.5080668e-05 4.7154398e-05 9.0944509e-07 2.717816e-05 -521.32587 0 138500 -521.32587 -521.32587 6.037767e-07 6.029805e-07 4.086091e-07 7.9974049e-07 -521.32587 0 138528 -521.32587 -521.32587 6.4890297e-09 8.3338874e-09 2.7228386e-08 -1.6095185e-08 -521.32587 0 Loop time of 1.03098 on 1 procs for 567 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 = -521.325664456 -521.325874676 -521.325874676 Force two-norm initial, final = 0.285814 3.13842e-11 Force max component initial, final = 0.240061 2.03491e-11 Final line search alpha, max atom move = 1 2.03491e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85346 | 0.85346 | 0.85346 | 0.0 | 82.78 Neigh | 0.03918 | 0.03918 | 0.03918 | 0.0 | 3.80 Comm | 0.067723 | 0.067723 | 0.067723 | 0.0 | 6.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.06987 | | | 6.78 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: 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 = 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 : 138528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138528 -521.29716 -521.29716 22.627636 -165.43168 138.37381 94.940775 -521.29716 0 138600 -521.29718 -521.29718 1.8870053 1.5258436 2.0439463 2.0912258 -521.29718 0 138700 -521.29718 -521.29718 -1.8524805 -3.1307216 -0.73397282 -1.6927472 -521.29718 0 138800 -521.29718 -521.29718 -0.48941054 -1.1277355 -0.16954115 -0.17095494 -521.29718 0 138900 -521.29718 -521.29718 -0.013727697 -0.046394492 0.17285141 -0.16764001 -521.29718 0 139000 -521.29718 -521.29718 0.00093310654 0.00066167134 0.00093878899 0.0011988593 -521.29718 0 139100 -521.29718 -521.29718 7.2554201e-07 1.2815997e-06 -9.6036301e-07 1.8553893e-06 -521.29718 0 139169 -521.29718 -521.29718 1.814446e-08 1.436163e-08 5.0843e-09 3.4987449e-08 -521.29718 0 Loop time of 1.01377 on 1 procs for 641 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 = -521.297162257 -521.29718368 -521.29718368 Force two-norm initial, final = 0.176689 5.23262e-11 Force max component initial, final = 0.123638 2.61479e-11 Final line search alpha, max atom move = 1 2.61479e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92247 | 0.92247 | 0.92247 | 0.0 | 90.99 Neigh | 0.0022469 | 0.0022469 | 0.0022469 | 0.0 | 0.22 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 2.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.07 Other | | 0.06756 | | | 6.66 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 = 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 : 139169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139169 -521.27544 -521.27544 -13.06839 -186.79701 99.126917 48.464923 -521.27544 0 139200 -521.27552 -521.27552 -2.3652768 -3.443639 -4.0942138 0.44202231 -521.27552 0 139300 -521.27552 -521.27552 -1.5286738 -1.4420699 -0.971341 -2.1726104 -521.27552 0 139400 -521.27552 -521.27552 -0.039590137 -0.096054971 -0.16880266 0.14608722 -521.27552 0 139500 -521.27552 -521.27552 -0.0099231065 -0.0040815457 0.013653895 -0.039341669 -521.27552 0 139551 -521.27552 -521.27552 -6.1646456e-05 -0.00051080418 -0.00017818924 0.00050405405 -521.27552 0 Loop time of 0.576127 on 1 procs for 382 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 = -521.275444939 -521.275523388 -521.275523388 Force two-norm initial, final = 0.166849 7.3054e-07 Force max component initial, final = 0.139607 3.81782e-07 Final line search alpha, max atom move = 1 3.81782e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48779 | 0.48779 | 0.48779 | 0.0 | 84.67 Neigh | 0.0058105 | 0.0058105 | 0.0058105 | 0.0 | 1.01 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 4.63 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.07 Other | | 0.05537 | | | 9.61 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: 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 = 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 : 139551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139551 -521.26403 -521.26403 40.682331 -76.817917 68.680648 130.18426 -521.26403 0 139600 -521.26421 -521.26421 -2.9114216 -1.933971 -8.7240964 1.9238025 -521.26421 0 139700 -521.26422 -521.26422 -1.2703836 -2.6475725 1.0593881 -2.2229664 -521.26422 0 139800 -521.26422 -521.26422 -0.48997617 -0.86148744 -0.15990622 -0.44853485 -521.26422 0 139900 -521.26422 -521.26422 -1.0918451 -1.0312495 -2.0693988 -0.17488693 -521.26422 0 140000 -521.26422 -521.26422 -0.0024659947 -0.0024453292 -0.0024510724 -0.0025015825 -521.26422 0 140100 -521.26422 -521.26422 -1.4379142e-06 -5.2961271e-06 -1.1177336e-06 2.1001181e-06 -521.26422 0 140200 -521.26422 -521.26422 -1.9954927e-06 -2.1278581e-06 -1.5422869e-06 -2.316333e-06 -521.26422 0 140258 -521.26422 -521.26422 6.711252e-08 1.471598e-07 7.8359012e-08 -2.4181253e-08 -521.26422 0 Loop time of 0.953632 on 1 procs for 707 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 = -521.264031627 -521.264216407 -521.264216407 Force two-norm initial, final = 0.139082 1.26471e-10 Force max component initial, final = 0.0972946 1.09986e-10 Final line search alpha, max atom move = 1 1.09986e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8309 | 0.8309 | 0.8309 | 0.0 | 87.13 Neigh | 0.0083528 | 0.0083528 | 0.0083528 | 0.0 | 0.88 Comm | 0.037207 | 0.037207 | 0.037207 | 0.0 | 3.90 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.07634 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 140258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140258 -521.26527 -521.26527 110.38197 67.570405 39.490408 224.0851 -521.26527 0 140300 -521.26556 -521.26556 0.54428518 0.02650511 -0.37237891 1.9787293 -521.26556 0 140400 -521.26556 -521.26556 0.88038345 0.7188611 1.1628864 0.75940286 -521.26556 0 140500 -521.26556 -521.26556 -0.25225541 0.10318972 -0.33029761 -0.52965834 -521.26556 0 140600 -521.26556 -521.26556 -0.14908044 -0.19534807 -0.090595606 -0.16129765 -521.26556 0 140700 -521.26556 -521.26556 0.00013701146 -0.0010586898 0.00084492108 0.00062480316 -521.26556 0 140800 -521.26556 -521.26556 6.0662268e-06 7.6550529e-06 6.0092887e-06 4.5343387e-06 -521.26556 0 140900 -521.26556 -521.26556 3.2326622e-08 4.0457518e-07 -8.154419e-08 -2.2605113e-07 -521.26556 0 140950 -521.26556 -521.26556 1.5141359e-08 2.9604493e-08 3.8961086e-08 -2.3141501e-08 -521.26556 0 Loop time of 0.799156 on 1 procs for 692 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 = -521.265269712 -521.26555913 -521.26555913 Force two-norm initial, final = 0.194777 4.26331e-11 Force max component initial, final = 0.167471 2.91183e-11 Final line search alpha, max atom move = 1 2.91183e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68626 | 0.68626 | 0.68626 | 0.0 | 85.87 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 2.35 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 2.56 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.07292 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 140950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140950 -521.27801 -521.27801 117.55742 125.11659 5.5252887 222.03036 -521.27801 0 141000 -521.2784 -521.2784 0.35152462 0.73824129 0.87965736 -0.5633248 -521.2784 0 141100 -521.2784 -521.2784 -0.12138627 -1.3386317 0.77884475 0.1956282 -521.2784 0 141200 -521.2784 -521.2784 0.46944652 0.62034622 0.32210361 0.46588972 -521.2784 0 141300 -521.2784 -521.2784 -0.23491222 -0.9071198 0.38784228 -0.18545913 -521.2784 0 141400 -521.2784 -521.2784 -0.00023929093 0.0036473772 -0.0066962869 0.0023310369 -521.2784 0 141500 -521.2784 -521.2784 -1.9021576e-06 -2.0284538e-06 -1.9527354e-06 -1.7252836e-06 -521.2784 0 141595 -521.2784 -521.2784 -4.1238006e-08 1.0723464e-07 -1.7307311e-07 -5.7875544e-08 -521.2784 0 Loop time of 1.0569 on 1 procs for 645 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 = -521.278008471 -521.278400196 -521.278400196 Force two-norm initial, final = 0.211899 1.64863e-10 Force max component initial, final = 0.165936 1.29352e-10 Final line search alpha, max atom move = 1 1.29352e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92608 | 0.92608 | 0.92608 | 0.0 | 87.62 Neigh | 0.0086188 | 0.0086188 | 0.0086188 | 0.0 | 0.82 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 1.80 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.1024 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 141595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141595 -521.29703 -521.29703 25.462379 29.676506 -51.296362 98.006994 -521.29703 0 141600 -521.29746 -521.29746 -549.75685 -656.22701 -502.8252 -490.21835 -521.29746 0 141700 -521.29754 -521.29754 -0.98776389 -0.63388764 -0.43627623 -1.8931278 -521.29754 0 141800 -521.29755 -521.29755 -0.76450167 -0.84123699 -0.82565366 -0.62661436 -521.29755 0 141900 -521.29755 -521.29755 -0.14320307 -0.19394527 -0.22824009 -0.007423859 -521.29755 0 142000 -521.29755 -521.29755 -0.26197485 -0.29921456 -0.27759966 -0.20911034 -521.29755 0 142005 -521.29755 -521.29755 0.0010509155 -0.00037550868 0.0016294538 0.0018988013 -521.29755 0 Loop time of 0.488031 on 1 procs for 410 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 = -521.29702625 -521.297546269 -521.297546269 Force two-norm initial, final = 0.132028 9.56077e-06 Force max component initial, final = 0.0732463 2.22619e-06 Final line search alpha, max atom move = 1 2.22619e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41732 | 0.41732 | 0.41732 | 0.0 | 85.51 Neigh | 0.019104 | 0.019104 | 0.019104 | 0.0 | 3.91 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 2.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.08 Other | | 0.03785 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 142005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142005 -521.31481 -521.31481 -122.99156 -151.24357 -143.81951 -73.91161 -521.31481 0 142100 -521.31543 -521.31543 -7.0329623 -14.406601 1.7172229 -8.4095091 -521.31543 0 142200 -521.31543 -521.31543 0.64240559 0.58026704 0.63625594 0.7106938 -521.31543 0 142300 -521.31543 -521.31543 0.018458511 0.06530648 -0.011820001 0.001889054 -521.31543 0 142400 -521.31543 -521.31543 3.1374955e-05 0.00054045147 -0.00028612344 -0.00016020316 -521.31543 0 142500 -521.31543 -521.31543 8.3662905e-08 1.4871534e-06 -1.4793995e-07 -1.0882247e-06 -521.31543 0 142600 -521.31543 -521.31543 8.7187552e-08 1.478843e-07 -2.3499596e-08 1.3717795e-07 -521.31543 0 142690 -521.31543 -521.31543 -7.2360584e-09 -1.3667582e-08 3.4467717e-09 -1.1487365e-08 -521.31543 0 Loop time of 0.766745 on 1 procs for 685 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 = -521.31480621 -521.315430007 -521.315430007 Force two-norm initial, final = 0.193633 1.5466e-11 Force max component initial, final = 0.113028 1.02133e-11 Final line search alpha, max atom move = 1 1.02133e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64798 | 0.64798 | 0.64798 | 0.0 | 84.51 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 4.00 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 2.90 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06508 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 142690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142690 -521.32434 -521.32434 -209.40075 -210.99278 -236.66865 -180.54082 -521.32434 0 142700 -521.32475 -521.32475 16.598019 9.4139333 20.853227 19.526896 -521.32475 0 142800 -521.32482 -521.32482 -8.8043318 -0.84061202 -17.514755 -8.0576286 -521.32482 0 142900 -521.32482 -521.32482 -1.5032291 0.081495335 -1.6152136 -2.9759691 -521.32482 0 143000 -521.32482 -521.32482 -1.0064222 -1.2319142 -1.8509706 0.063618148 -521.32482 0 143100 -521.32482 -521.32482 0.17225514 0.38838261 -0.43197914 0.56036194 -521.32482 0 143200 -521.32482 -521.32482 0.12396003 0.23465551 0.078366688 0.058857896 -521.32482 0 143300 -521.32482 -521.32482 0.1553133 0.049502647 0.23379537 0.18264188 -521.32482 0 143400 -521.32482 -521.32482 0.46531447 0.46240129 0.75512682 0.17841531 -521.32482 0 143500 -521.32482 -521.32482 0.009884834 0.017893279 -0.03101902 0.042780243 -521.32482 0 143600 -521.32482 -521.32482 0.0030573807 0.0034288407 0.00138453 0.0043587713 -521.32482 0 143700 -521.32482 -521.32482 4.5499032e-07 1.3772904e-07 2.059366e-07 1.0213053e-06 -521.32482 0 143800 -521.32482 -521.32482 -2.0937211e-09 -5.2234593e-11 5.7243967e-10 -6.8013685e-09 -521.32482 0 Loop time of 1.33476 on 1 procs for 1110 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 = -521.324338645 -521.324823625 -521.324823625 Force two-norm initial, final = 0.284602 8.73213e-12 Force max component initial, final = 0.176851 5.08212e-12 Final line search alpha, max atom move = 1 5.08212e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 85.50 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 1.31 Comm | 0.054329 | 0.054329 | 0.054329 | 0.0 | 4.07 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.08 Other | | 0.1204 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 143800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143800 -521.32161 -521.32161 -136.42405 24.077664 -267.05169 -166.29812 -521.32161 0 143900 -521.32174 -521.32174 7.2557068 9.6582238 12.550953 -0.44205614 -521.32174 0 144000 -521.32174 -521.32174 -0.13649844 -0.040583364 0.034502139 -0.4034141 -521.32174 0 144100 -521.32174 -521.32174 -0.21126536 -0.24197768 -0.11436556 -0.27745284 -521.32174 0 144200 -521.32174 -521.32174 -0.13327314 -0.13444536 -0.13683293 -0.12854115 -521.32174 0 144300 -521.32174 -521.32174 -5.8743837e-05 -4.8367396e-05 -3.1273414e-05 -9.6590701e-05 -521.32174 0 144400 -521.32174 -521.32174 -9.7129083e-10 -2.2314015e-08 -6.6241054e-09 2.6024248e-08 -521.32174 0 144452 -521.32174 -521.32174 6.7517214e-09 4.0351212e-08 -4.3691604e-08 2.3595556e-08 -521.32174 0 Loop time of 0.955779 on 1 procs for 652 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 = -521.321610685 -521.321737771 -521.321737771 Force two-norm initial, final = 0.238418 5.05065e-11 Force max component initial, final = 0.199532 3.26446e-11 Final line search alpha, max atom move = 1 3.26446e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79006 | 0.79006 | 0.79006 | 0.0 | 82.66 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 2.04 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 2.07 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.016773 | 0.016773 | 0.016773 | 0.0 | 1.75 Other | | 0.1096 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 144452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144452 -521.30775 -521.30775 55.454802 448.02352 -223.23196 -58.427161 -521.30775 0 144500 -521.3079 -521.3079 -0.19236167 -3.1185514 -1.789926 4.3313924 -521.3079 0 144600 -521.3079 -521.3079 -0.13373048 -0.22656178 -0.091748822 -0.082880832 -521.3079 0 144700 -521.3079 -521.3079 -0.050683353 -0.036534351 -0.043909291 -0.071606417 -521.3079 0 144800 -521.3079 -521.3079 -0.05645325 -0.041501368 -0.065457523 -0.062400858 -521.3079 0 144900 -521.3079 -521.3079 -0.00023560711 -0.00027811873 -0.00022850388 -0.00020019872 -521.3079 0 Loop time of 0.452001 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.307745946 -521.30789771 -521.30789771 Force two-norm initial, final = 0.37977 3.12983e-07 Force max component initial, final = 0.334724 2.07762e-07 Final line search alpha, max atom move = 1 2.07762e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39817 | 0.39817 | 0.39817 | 0.0 | 88.09 Neigh | 0.0025265 | 0.0025265 | 0.0025265 | 0.0 | 0.56 Comm | 0.012163 | 0.012163 | 0.012163 | 0.0 | 2.69 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.09 Other | | 0.03868 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 144900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144900 -521.28891 -521.28891 168.86654 603.0408 -155.74252 59.301341 -521.28891 0 145000 -521.28976 -521.28976 -2.853879 -8.6911133 -5.3909344 5.5204106 -521.28976 0 145100 -521.28976 -521.28976 -0.008034866 0.25430127 -0.015702305 -0.26270356 -521.28976 0 145200 -521.28976 -521.28976 0.00013283404 0.00015551168 0.00011631458 0.00012667585 -521.28976 0 145300 -521.28976 -521.28976 -9.9308188e-09 -3.7513118e-08 -1.7677699e-08 2.539836e-08 -521.28976 0 145346 -521.28976 -521.28976 -1.6157473e-08 -1.4630951e-08 -1.1975892e-08 -2.1865574e-08 -521.28976 0 Loop time of 0.483342 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 = -521.288913912 -521.289757724 -521.289757724 Force two-norm initial, final = 0.482437 3.96591e-11 Force max component initial, final = 0.450554 1.63379e-11 Final line search alpha, max atom move = 1 1.63379e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.411 | 0.411 | 0.411 | 0.0 | 85.03 Neigh | 0.017386 | 0.017386 | 0.017386 | 0.0 | 3.60 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 2.91 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.04037 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 145346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145346 -521.2711 -521.2711 92.332531 245.32812 -111.79708 143.46655 -521.2711 0 145400 -521.27271 -521.27271 -30.492194 -34.372096 -25.129078 -31.975407 -521.27271 0 145500 -521.27273 -521.27273 0.021599599 0.27250754 0.28908403 -0.49679278 -521.27273 0 145600 -521.27273 -521.27273 0.066778521 -0.033133427 0.045585083 0.18788391 -521.27273 0 145700 -521.27273 -521.27273 -0.095008387 0.019950189 -0.18074745 -0.1242279 -521.27273 0 145800 -521.27273 -521.27273 -9.4382482e-06 -3.3681748e-05 -4.6223939e-06 9.9893975e-06 -521.27273 0 145900 -521.27273 -521.27273 -6.6575e-07 -7.2055735e-06 7.123309e-07 4.4959926e-06 -521.27273 0 145957 -521.27273 -521.27273 -1.2052808e-07 -1.0910424e-07 -1.167718e-07 -1.3570821e-07 -521.27273 0 Loop time of 0.80848 on 1 procs for 611 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 = -521.271095894 -521.272728318 -521.272728318 Force two-norm initial, final = 0.284161 1.63766e-10 Force max component initial, final = 0.183316 1.01407e-10 Final line search alpha, max atom move = 1 1.01407e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71253 | 0.71253 | 0.71253 | 0.0 | 88.13 Neigh | 0.0095167 | 0.0095167 | 0.0095167 | 0.0 | 1.18 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 2.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.07 Other | | 0.06753 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 145957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145957 -521.2552 -521.2552 -22.278067 -244.09321 -93.121217 270.38023 -521.2552 0 146000 -521.25755 -521.25755 -109.89883 -70.110552 -187.59027 -71.99567 -521.25755 0 146100 -521.25763 -521.25763 -0.054767346 0.94078093 0.23939078 -1.3444737 -521.25763 0 146200 -521.25763 -521.25763 -0.37560577 -0.37112188 -0.61956875 -0.13612667 -521.25763 0 146300 -521.25763 -521.25763 -0.28808197 -0.33110487 -0.13514418 -0.39799685 -521.25763 0 146400 -521.25763 -521.25763 -0.017346902 0.00016875931 -0.042527147 -0.0096823187 -521.25763 0 146500 -521.25763 -521.25763 -0.050752348 -0.026128701 -0.077080044 -0.0490483 -521.25763 0 146600 -521.25763 -521.25763 -0.0062004124 -0.0056598897 -0.0073904541 -0.0055508935 -521.25763 0 146700 -521.25763 -521.25763 -3.7323159e-05 -6.7693019e-05 -4.975614e-05 5.4796812e-06 -521.25763 0 146800 -521.25763 -521.25763 2.740754e-07 2.2284729e-07 2.7900426e-07 3.2037465e-07 -521.25763 0 146825 -521.25763 -521.25763 6.1010248e-08 3.3893685e-08 5.8570529e-08 9.0566529e-08 -521.25763 0 Loop time of 1.03119 on 1 procs for 868 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.255200186 -521.257633479 -521.257633479 Force two-norm initial, final = 0.348642 8.57294e-11 Force max component initial, final = 0.202064 6.76778e-11 Final line search alpha, max atom move = 1 6.76778e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.859 | 0.859 | 0.859 | 0.0 | 83.30 Neigh | 0.047369 | 0.047369 | 0.047369 | 0.0 | 4.59 Comm | 0.027853 | 0.027853 | 0.027853 | 0.0 | 2.70 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.09597 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4570 ave 4570 max 4570 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146825 -521.23915 -521.23915 36.995411 -325.57538 -77.19194 513.75356 -521.23915 0 146900 -521.24275 -521.24275 -4.8527965 -13.065824 -10.77584 9.2832744 -521.24275 0 147000 -521.24278 -521.24278 -0.68091688 -2.2291891 0.38470558 -0.1982671 -521.24278 0 147100 -521.24278 -521.24278 -0.19209834 -0.060207816 -0.41606185 -0.10002536 -521.24278 0 147200 -521.24278 -521.24278 -0.1444595 -0.24399878 0.025966135 -0.21534586 -521.24278 0 147300 -521.24278 -521.24278 -0.21653105 -0.22101787 -0.14955007 -0.27902522 -521.24278 0 147400 -521.24278 -521.24278 -0.068494842 -0.12794394 -0.088815493 0.011274904 -521.24278 0 147449 -521.24278 -521.24278 0.15049736 0.43816077 0.14187474 -0.12854344 -521.24278 0 Loop time of 0.765376 on 1 procs for 624 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 = -521.239151118 -521.242779186 -521.242779186 Force two-norm initial, final = 0.520995 0.000377038 Force max component initial, final = 0.383998 0.000327601 Final line search alpha, max atom move = 1 0.000327601 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6533 | 0.6533 | 0.6533 | 0.0 | 85.36 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 4.40 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.66 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.08 Other | | 0.05726 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 147449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147449 -521.22124 -521.22124 241.2935 -7.0904282 -65.731309 796.70224 -521.22124 0 147500 -521.22607 -521.22607 14.395082 39.937976 8.0059248 -4.7586542 -521.22607 0 147600 -521.22624 -521.22624 -2.0226087 -3.6065604 10.205778 -12.667044 -521.22624 0 147700 -521.22624 -521.22624 0.39005687 -0.26367811 0.78303883 0.65080989 -521.22624 0 147800 -521.22624 -521.22624 0.34383654 0.36314538 0.38104561 0.28731861 -521.22624 0 147900 -521.22624 -521.22624 0.0020191934 0.0018310219 0.0020027002 0.0022238581 -521.22624 0 148000 -521.22624 -521.22624 4.4347013e-06 4.6841997e-06 4.2357141e-06 4.38419e-06 -521.22624 0 148100 -521.22624 -521.22624 -3.7406495e-09 -1.1306105e-08 4.4779097e-09 -4.3937536e-09 -521.22624 0 Loop time of 1.09554 on 1 procs for 651 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 = -521.221243715 -521.226238374 -521.226238374 Force two-norm initial, final = 0.663333 1.30632e-11 Force max component initial, final = 0.595589 8.45494e-12 Final line search alpha, max atom move = 1 8.45494e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88969 | 0.88969 | 0.88969 | 0.0 | 81.21 Neigh | 0.075543 | 0.075543 | 0.075543 | 0.0 | 6.90 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 4.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.07523 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 148100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148100 -521.20064 -521.20064 387.68598 272.36894 -73.884978 964.57398 -521.20064 0 148200 -521.20626 -521.20626 -11.570786 -14.657972 -18.134903 -1.9194838 -521.20626 0 148300 -521.20627 -521.20627 0.64986194 0.46343115 0.78448762 0.70166704 -521.20627 0 148400 -521.20627 -521.20627 -0.14192623 -0.29082107 -0.17636003 0.041402405 -521.20627 0 148500 -521.20627 -521.20627 0.12168774 0.1227822 0.13547694 0.10680407 -521.20627 0 148600 -521.20627 -521.20627 0.00081165949 4.7972818e-05 0.00099617823 0.0013908274 -521.20627 0 148700 -521.20627 -521.20627 -2.6060515e-06 8.7760961e-07 -4.801716e-06 -3.894048e-06 -521.20627 0 148800 -521.20627 -521.20627 -6.1931456e-08 -2.5437538e-08 -1.8554718e-07 2.5190356e-08 -521.20627 0 148807 -521.20627 -521.20627 -8.1386907e-08 -1.1613108e-07 -3.8272212e-08 -8.9757428e-08 -521.20627 0 Loop time of 1.34131 on 1 procs for 707 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 = -521.200641351 -521.206273257 -521.206273257 Force two-norm initial, final = 0.811096 1.13683e-10 Force max component initial, final = 0.721262 8.68648e-11 Final line search alpha, max atom move = 1 8.68648e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 86.13 Neigh | 0.035163 | 0.035163 | 0.035163 | 0.0 | 2.62 Comm | 0.043354 | 0.043354 | 0.043354 | 0.0 | 3.23 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.1067 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 148807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148807 -521.17646 -521.17646 360.3773 256.56186 -112.4576 937.02765 -521.17646 0 148900 -521.18149 -521.18149 4.5932396 -8.5968568 17.723675 4.6529008 -521.18149 0 149000 -521.1815 -521.1815 1.8469474 1.271027 0.4896735 3.7801416 -521.1815 0 149100 -521.1815 -521.1815 0.16458077 0.23328426 0.09963308 0.16082496 -521.1815 0 149200 -521.1815 -521.1815 6.2906884e-07 -1.5241347e-05 6.6724907e-06 1.0456063e-05 -521.1815 0 149267 -521.1815 -521.1815 -5.0721069e-09 5.1031754e-09 1.077725e-09 -2.1397221e-08 -521.1815 0 Loop time of 1.14463 on 1 procs for 460 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 = -521.176462692 -521.181496449 -521.181496449 Force two-norm initial, final = 0.787349 2.06169e-11 Force max component initial, final = 0.700864 1.60035e-11 Final line search alpha, max atom move = 1 1.60035e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91744 | 0.91744 | 0.91744 | 0.0 | 80.15 Neigh | 0.061821 | 0.061821 | 0.061821 | 0.0 | 5.40 Comm | 0.029979 | 0.029979 | 0.029979 | 0.0 | 2.62 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.04 Other | | 0.1348 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 149267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149267 -521.14781 -521.14781 183.30346 -5.8891209 -178.18555 733.98505 -521.14781 0 149300 -521.15125 -521.15125 63.464618 26.523315 177.57756 -13.707023 -521.15125 0 149400 -521.15142 -521.15142 0.28196778 0.73969484 0.53845948 -0.43225099 -521.15142 0 149500 -521.15143 -521.15143 0.019220003 0.017977124 0.020387658 0.019295226 -521.15143 0 149541 -521.15143 -521.15143 -0.0040353879 -0.0058827321 -0.0052584515 -0.00096498008 -521.15143 0 Loop time of 0.687632 on 1 procs for 274 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 = -521.147806703 -521.151425125 -521.151425125 Force two-norm initial, final = 0.619288 6.72025e-06 Force max component initial, final = 0.54914 4.40229e-06 Final line search alpha, max atom move = 1 4.40229e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49831 | 0.49831 | 0.49831 | 0.0 | 72.47 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 14.58 Comm | 0.036884 | 0.036884 | 0.036884 | 0.0 | 5.36 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.05 Other | | 0.05179 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 149541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149541 -521.11475 -521.11475 -73.124981 -383.99301 -262.14431 426.76237 -521.11475 0 149600 -521.11686 -521.11686 -76.753769 -67.655763 -31.226363 -131.37918 -521.11686 0 149700 -521.11688 -521.11688 3.7964258 6.5963485 0.99677533 3.7961537 -521.11688 0 149800 -521.11688 -521.11688 0.026305319 0.25743542 -0.093278558 -0.085240903 -521.11688 0 149900 -521.11688 -521.11688 0.0012192057 0.0013364853 0.0012135994 0.0011075324 -521.11688 0 150000 -521.11688 -521.11688 1.9694026e-07 2.6196797e-07 1.268307e-07 2.0202212e-07 -521.11688 0 150021 -521.11688 -521.11688 -7.415441e-09 -1.4598231e-09 -1.065026e-08 -1.013624e-08 -521.11688 0 Loop time of 0.767495 on 1 procs for 480 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 = -521.114753908 -521.116880753 -521.116880753 Force two-norm initial, final = 0.514169 1.90035e-11 Force max component initial, final = 0.319348 7.97043e-12 Final line search alpha, max atom move = 1 7.97043e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61282 | 0.61282 | 0.61282 | 0.0 | 79.85 Neigh | 0.049692 | 0.049692 | 0.049692 | 0.0 | 6.47 Comm | 0.035174 | 0.035174 | 0.035174 | 0.0 | 4.58 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.06 Other | | 0.06924 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 150021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150021 -521.07914 -521.07914 -310.45433 -711.53609 -342.25236 122.42545 -521.07914 0 150100 -521.08022 -521.08022 -2.199931 6.7812759 1.7873746 -15.168444 -521.08022 0 150200 -521.08022 -521.08022 -0.9446626 -0.31537891 -0.80630119 -1.7123077 -521.08022 0 150300 -521.08022 -521.08022 -0.023557191 -0.020226609 -0.015275759 -0.035169206 -521.08022 0 150400 -521.08022 -521.08022 -0.00010044924 -6.0171289e-05 -0.00010235489 -0.00013882155 -521.08022 0 150451 -521.08022 -521.08022 -1.0510485e-07 -4.4671535e-09 1.3858418e-07 -4.4943157e-07 -521.08022 0 Loop time of 0.658712 on 1 procs for 430 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 = -521.079140061 -521.080222781 -521.080222781 Force two-norm initial, final = 0.617433 3.53731e-10 Force max component initial, final = 0.532495 3.36292e-10 Final line search alpha, max atom move = 1 3.36292e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54673 | 0.54673 | 0.54673 | 0.0 | 83.00 Neigh | 0.02138 | 0.02138 | 0.02138 | 0.0 | 3.25 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.06 Other | | 0.07619 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 150451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150451 -521.0441 -521.0441 -432.67786 -834.63919 -389.58873 -73.805672 -521.0441 0 150500 -521.04464 -521.04464 -6.3503557 -1.8786041 -1.9200087 -15.252454 -521.04464 0 150600 -521.04464 -521.04464 2.0139079 1.4819043 1.8915102 2.6683093 -521.04464 0 150700 -521.04464 -521.04464 0.11596737 0.11072292 0.15347026 0.083708927 -521.04464 0 150800 -521.04464 -521.04464 0.10735587 0.058832949 0.25186755 0.011367099 -521.04464 0 150900 -521.04464 -521.04464 0.013484081 0.0056312552 0.015295676 0.019525311 -521.04464 0 151000 -521.04464 -521.04464 0.00013934547 0.00011678825 0.00016636435 0.00013488383 -521.04464 0 151100 -521.04464 -521.04464 4.9762937e-07 -2.5123878e-06 5.9596786e-06 -1.9544027e-06 -521.04464 0 151200 -521.04464 -521.04464 -8.7124005e-08 -7.633194e-08 -8.1555711e-08 -1.0348436e-07 -521.04464 0 151228 -521.04464 -521.04464 -2.447626e-10 -1.6098116e-09 -2.3620002e-09 3.237524e-09 -521.04464 0 Loop time of 0.85174 on 1 procs for 777 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 = -521.044095617 -521.044642623 -521.044642623 Force two-norm initial, final = 0.700918 7.06094e-12 Force max component initial, final = 0.62462 2.42247e-12 Final line search alpha, max atom move = 1 2.42247e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73769 | 0.73769 | 0.73769 | 0.0 | 86.61 Neigh | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.08 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 2.72 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.07226 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 151228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151228 -521.01302 -521.01302 -407.57049 -719.60357 -393.31478 -109.79313 -521.01302 0 151300 -521.01331 -521.01331 0.16686147 0.20931711 0.14187581 0.14939148 -521.01331 0 151400 -521.01331 -521.01331 0.046864469 0.055940511 0.0070845228 0.077568373 -521.01331 0 151500 -521.01331 -521.01331 0.026260085 0.023367493 0.058531812 -0.0031190512 -521.01331 0 151600 -521.01331 -521.01331 0.0011270797 -0.0090506031 0.026121614 -0.013689772 -521.01331 0 151700 -521.01331 -521.01331 4.7216828e-06 5.8671486e-06 2.793553e-06 5.5043467e-06 -521.01331 0 151770 -521.01331 -521.01331 1.8390615e-07 2.1057145e-07 2.0809842e-07 1.3304859e-07 -521.01331 0 Loop time of 0.613339 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.01302043 -521.013313915 -521.013313915 Force two-norm initial, final = 0.624929 2.4495e-10 Force max component initial, final = 0.538499 1.57587e-10 Final line search alpha, max atom move = 1 1.57587e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 86.61 Neigh | 0.009891 | 0.009891 | 0.009891 | 0.0 | 1.61 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.81 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05436 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 151770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151770 -520.98903 -520.98903 -258.60616 -422.34606 -354.20012 0.72768879 -520.98903 0 151800 -520.98919 -520.98919 -9.368841 -0.028512983 -18.485154 -9.5928559 -520.98919 0 151900 -520.9892 -520.9892 0.45810935 0.068584986 -0.19777381 1.5035169 -520.9892 0 152000 -520.9892 -520.9892 1.0197207 1.7319812 1.5179232 -0.19074215 -520.9892 0 152100 -520.9892 -520.9892 0.075759806 0.068640229 0.074278236 0.084360954 -520.9892 0 152200 -520.9892 -520.9892 0.22936218 0.34620398 0.22219154 0.11969102 -520.9892 0 152300 -520.9892 -520.9892 -0.00048125284 0.0026981734 -0.0080786982 0.0039367662 -520.9892 0 152400 -520.9892 -520.9892 -0.023830917 -0.013376703 -0.025780653 -0.032335394 -520.9892 0 152500 -520.9892 -520.9892 5.9816898e-07 7.3561808e-05 -6.29188e-05 -8.8485013e-06 -520.9892 0 152600 -520.9892 -520.9892 -6.0846963e-08 -7.8001101e-08 -5.993273e-08 -4.4607057e-08 -520.9892 0 152607 -520.9892 -520.9892 1.1324168e-08 1.5316226e-08 -4.5296059e-09 2.3185885e-08 -520.9892 0 Loop time of 1.87305 on 1 procs for 837 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 = -520.989028576 -520.989200325 -520.989200325 Force two-norm initial, final = 0.416915 9.37035e-11 Force max component initial, final = 0.316032 2.00987e-11 Final line search alpha, max atom move = 1 2.00987e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.657 | 1.657 | 1.657 | 0.0 | 88.47 Neigh | 0.038545 | 0.038545 | 0.038545 | 0.0 | 2.06 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 2.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1287 | | | 6.87 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: 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 = 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 : 152607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152607 -520.97464 -520.97464 -44.092432 -30.213855 -277.71472 175.65127 -520.97464 0 152700 -520.97479 -520.97479 -1.0084722 -0.66850708 -0.69780282 -1.6591068 -520.97479 0 152800 -520.97479 -520.97479 0.10916287 0.25565297 0.16060497 -0.088769325 -520.97479 0 152900 -520.97479 -520.97479 0.00032221402 -0.020892854 -0.010395544 0.032255041 -520.97479 0 152921 -520.97479 -520.97479 -0.0070433127 -0.0040964484 -0.039174082 0.022140592 -520.97479 0 Loop time of 0.813326 on 1 procs for 314 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.974644733 -520.974789206 -520.974789206 Force two-norm initial, final = 0.250419 5.7917e-05 Force max component initial, final = 0.207801 2.93153e-05 Final line search alpha, max atom move = 1 2.93153e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64751 | 0.64751 | 0.64751 | 0.0 | 79.61 Neigh | 0.063195 | 0.063195 | 0.063195 | 0.0 | 7.77 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 1.52 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.05 Other | | 0.08978 | | | 11.04 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: 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 = 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 : 152921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152921 -520.97152 -520.97152 140.89832 333.70538 -183.73281 272.7224 -520.97152 0 153000 -520.97164 -520.97164 -1.896166 2.218028 5.2966501 -13.203176 -520.97164 0 153100 -520.97165 -520.97165 0.2143971 0.70384903 0.0060025953 -0.066660312 -520.97165 0 153200 -520.97165 -520.97165 0.00735984 0.0196248 0.00045968175 0.0019950381 -520.97165 0 153300 -520.97165 -520.97165 1.5342239e-06 0.00010295771 -8.6713935e-05 -1.1641103e-05 -520.97165 0 153400 -520.97165 -520.97165 -5.4841274e-08 -5.2226113e-08 -1.8348861e-07 7.1190899e-08 -520.97165 0 153463 -520.97165 -520.97165 -1.1186404e-10 1.6345176e-08 -8.9684898e-09 -7.7122782e-09 -520.97165 0 Loop time of 0.719931 on 1 procs for 542 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 = -520.971521937 -520.971646512 -520.971646512 Force two-norm initial, final = 0.351551 1.53466e-11 Force max component initial, final = 0.249703 1.22305e-11 Final line search alpha, max atom move = 1 1.22305e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61809 | 0.61809 | 0.61809 | 0.0 | 85.85 Neigh | 0.028513 | 0.028513 | 0.028513 | 0.0 | 3.96 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 2.60 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05393 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 153463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153463 -520.98031 -520.98031 225.35912 577.45193 -92.718048 191.34349 -520.98031 0 153500 -520.98039 -520.98039 -19.327992 -20.115663 -22.321194 -15.547118 -520.98039 0 153600 -520.98039 -520.98039 0.69172775 0.79007898 1.0080998 0.2770045 -520.98039 0 153700 -520.98039 -520.98039 0.0044455842 0.00017563788 0.0074379445 0.0057231701 -520.98039 0 153800 -520.98039 -520.98039 -2.3371201e-06 -1.3729456e-05 4.3180372e-06 2.4000589e-06 -520.98039 0 153900 -520.98039 -520.98039 -4.7661695e-08 4.3340136e-09 -8.5660866e-08 -6.1658234e-08 -520.98039 0 153910 -520.98039 -520.98039 -2.3031133e-08 6.7875104e-08 -7.8851875e-08 -5.8116628e-08 -520.98039 0 Loop time of 0.504979 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.980313004 -520.980392267 -520.980392267 Force two-norm initial, final = 0.461108 1.22794e-10 Force max component initial, final = 0.432125 5.90168e-11 Final line search alpha, max atom move = 1 5.90168e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43621 | 0.43621 | 0.43621 | 0.0 | 86.38 Neigh | 0.0093493 | 0.0093493 | 0.0093493 | 0.0 | 1.85 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.08 Other | | 0.0444 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 153910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153910 -521.00085 -521.00085 211.18706 690.80347 -18.69048 -38.551808 -521.00085 0 154000 -521.00103 -521.00103 -0.80932779 -1.8537105 -1.9373981 1.3631253 -521.00103 0 154100 -521.00103 -521.00103 -0.58737899 -1.5643385 0.044939523 -0.24273799 -521.00103 0 154200 -521.00103 -521.00103 -0.00037415607 0.0059644626 0.003511278 -0.010598209 -521.00103 0 154218 -521.00103 -521.00103 -4.4369365e-06 4.3024669e-05 -4.2961156e-05 -1.3374323e-05 -521.00103 0 Loop time of 0.44086 on 1 procs for 308 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 = -521.000854356 -521.001033498 -521.001033498 Force two-norm initial, final = 0.520541 5.98717e-08 Force max component initial, final = 0.516984 3.21938e-08 Final line search alpha, max atom move = 1 3.21938e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37851 | 0.37851 | 0.37851 | 0.0 | 85.86 Neigh | 0.0047982 | 0.0047982 | 0.0047982 | 0.0 | 1.09 Comm | 0.010167 | 0.010167 | 0.010167 | 0.0 | 2.31 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.07 Other | | 0.04701 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154218 -521.03262 -521.03262 148.37457 718.37742 33.023487 -306.27719 -521.03262 0 154300 -521.03318 -521.03318 -10.557972 -6.1806925 -37.001299 11.508074 -521.03318 0 154400 -521.03319 -521.03319 -0.088300189 -0.10187146 -0.071744132 -0.091284978 -521.03319 0 154500 -521.03319 -521.03319 5.8005644e-05 0.0061578602 -0.0033104958 -0.0026733475 -521.03319 0 154600 -521.03319 -521.03319 -1.0630565e-06 -1.1996952e-06 -8.4119805e-07 -1.1482763e-06 -521.03319 0 154700 -521.03319 -521.03319 -2.1222578e-08 -2.6901115e-08 -2.4901543e-08 -1.1865076e-08 -521.03319 0 154745 -521.03319 -521.03319 -2.1286277e-09 -8.325197e-09 1.547406e-10 1.7845733e-09 -521.03319 0 Loop time of 0.797712 on 1 procs for 527 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 = -521.032622451 -521.033186991 -521.033186991 Force two-norm initial, final = 0.59187 9.99254e-12 Force max component initial, final = 0.537633 6.22916e-12 Final line search alpha, max atom move = 1 6.22916e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6395 | 0.6395 | 0.6395 | 0.0 | 80.17 Neigh | 0.056248 | 0.056248 | 0.056248 | 0.0 | 7.05 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 2.22 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.07 Other | | 0.08364 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 154745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154745 -521.07487 -521.07487 79.706393 700.12118 66.49944 -527.50144 -521.07487 0 154800 -521.07602 -521.07602 -7.2273888 -2.3255997 -9.793668 -9.5628985 -521.07602 0 154900 -521.07604 -521.07604 0.065082018 -1.2079221 -1.0212132 2.4243814 -521.07604 0 155000 -521.07604 -521.07604 -0.096387531 -0.17873481 -0.1496689 0.03924112 -521.07604 0 155100 -521.07604 -521.07604 -0.00093155135 -0.00095117483 -0.00079100203 -0.0010524772 -521.07604 0 155200 -521.07604 -521.07604 2.7600226e-07 6.3694329e-07 7.4670382e-08 1.1639311e-07 -521.07604 0 155233 -521.07604 -521.07604 2.1529059e-07 1.3386026e-07 1.9962875e-07 3.1238276e-07 -521.07604 0 Loop time of 0.906164 on 1 procs for 488 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 = -521.074874123 -521.076043969 -521.076043969 Force two-norm initial, final = 0.670553 2.97087e-10 Force max component initial, final = 0.523955 2.3382e-10 Final line search alpha, max atom move = 1 2.3382e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74575 | 0.74575 | 0.74575 | 0.0 | 82.30 Neigh | 0.048296 | 0.048296 | 0.048296 | 0.0 | 5.33 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 2.10 Output | 0.016264 | 0.016264 | 0.016264 | 0.0 | 1.79 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.07635 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 155233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155233 -521.12604 -521.12604 -7.9257216 600.66252 75.901018 -700.3407 -521.12604 0 155300 -521.12797 -521.12797 24.955393 26.527611 31.138294 17.200273 -521.12797 0 155400 -521.12798 -521.12798 2.5369151 2.2558049 3.8301 1.5248403 -521.12798 0 155480 -521.12798 -521.12798 0.088821333 0.21395494 0.12278037 -0.07027131 -521.12798 0 Loop time of 0.421419 on 1 procs for 247 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 = -521.12604051 -521.127984007 -521.127984007 Force two-norm initial, final = 0.713333 0.000267602 Force max component initial, final = 0.524083 0.000160061 Final line search alpha, max atom move = 1 0.000160061 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30389 | 0.30389 | 0.30389 | 0.0 | 72.11 Neigh | 0.059859 | 0.059859 | 0.059859 | 0.0 | 14.20 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 5.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.012473 | 0.012473 | 0.012473 | 0.0 | 2.96 Other | | 0.02334 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 155480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155480 -521.18317 -521.18317 -146.9573 372.95056 51.296489 -865.11893 -521.18317 0 155500 -521.18589 -521.18589 17.944468 0.036586224 15.89587 37.900948 -521.18589 0 155600 -521.18613 -521.18613 9.5607253 3.5813844 20.988608 4.1121833 -521.18613 0 155700 -521.18614 -521.18614 0.15655742 0.13875377 0.056352437 0.27456604 -521.18614 0 155800 -521.18614 -521.18614 0.0346853 0.07170881 -0.0043799214 0.036727012 -521.18614 0 155900 -521.18614 -521.18614 0.00020378304 0.00020519422 3.7945881e-05 0.00036820904 -521.18614 0 156000 -521.18614 -521.18614 2.6060787e-08 2.181727e-08 2.3714918e-08 3.2650174e-08 -521.18614 0 156054 -521.18614 -521.18614 -2.0224595e-09 -3.8108361e-09 -3.0122301e-09 7.5568779e-10 -521.18614 0 Loop time of 0.692851 on 1 procs for 574 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 = -521.183173385 -521.186136042 -521.186136042 Force two-norm initial, final = 0.737462 6.10712e-12 Force max component initial, final = 0.647321 2.85059e-12 Final line search alpha, max atom move = 1 2.85059e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5871 | 0.5871 | 0.5871 | 0.0 | 84.74 Neigh | 0.029805 | 0.029805 | 0.029805 | 0.0 | 4.30 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.05597 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 156054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156054 -521.24253 -521.24253 -327.47227 63.549009 0.54892933 -1046.5148 -521.24253 0 156100 -521.24668 -521.24668 -4.4889347 -38.288336 32.837399 -8.015867 -521.24668 0 156200 -521.2468 -521.2468 21.086961 16.437501 18.639284 28.184098 -521.2468 0 156300 -521.2468 -521.2468 -0.28588385 0.17320877 -0.56575949 -0.46510082 -521.2468 0 156400 -521.2468 -521.2468 -0.85835795 -0.98840982 -0.99035099 -0.59631303 -521.2468 0 156500 -521.2468 -521.2468 -1.0296869 -0.1034372 -1.8379853 -1.1476383 -521.2468 0 156600 -521.2468 -521.2468 8.733644e-05 8.8919423e-05 2.3486886e-05 0.00014960301 -521.2468 0 156700 -521.2468 -521.2468 1.0447616e-07 4.4151745e-07 6.8922e-08 -1.9701098e-07 -521.2468 0 156765 -521.2468 -521.2468 -1.5334656e-08 -2.062908e-08 -1.0512048e-08 -1.4862839e-08 -521.2468 0 Loop time of 1.01438 on 1 procs for 711 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 = -521.242526519 -521.246802407 -521.246802407 Force two-norm initial, final = 0.825269 2.59073e-11 Force max component initial, final = 0.782927 1.54285e-11 Final line search alpha, max atom move = 1 1.54285e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87008 | 0.87008 | 0.87008 | 0.0 | 85.77 Neigh | 0.028225 | 0.028225 | 0.028225 | 0.0 | 2.78 Comm | 0.037929 | 0.037929 | 0.037929 | 0.0 | 3.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.07733 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 156765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156765 -521.30086 -521.30086 -502.58892 -215.01005 -60.1407 -1232.616 -521.30086 0 156800 -521.30598 -521.30598 -91.746924 -216.83647 -23.34361 -35.06069 -521.30598 0 156900 -521.30652 -521.30652 -18.8011 -67.416798 7.249767 3.7637317 -521.30652 0 157000 -521.30656 -521.30656 -6.8004611 1.8297055 -9.3160644 -12.915024 -521.30656 0 157100 -521.30656 -521.30656 0.37015131 1.8159759 4.7545307 -5.4600527 -521.30656 0 157200 -521.30656 -521.30656 1.8844987 2.5989052 1.8929027 1.1616881 -521.30656 0 157300 -521.30656 -521.30656 0.32806107 0.59892024 -0.49388823 0.8791512 -521.30656 0 157400 -521.30656 -521.30656 0.42360445 0.39444702 0.54113878 0.33522757 -521.30656 0 157500 -521.30656 -521.30656 -0.033252603 -0.00037887305 -0.011046553 -0.088332382 -521.30656 0 157600 -521.30656 -521.30656 8.8282884e-05 -0.00060146999 6.2470535e-05 0.0008038481 -521.30656 0 157700 -521.30656 -521.30656 4.1606418e-07 4.4711175e-07 2.9307338e-07 5.0800739e-07 -521.30656 0 157800 -521.30656 -521.30656 -9.3818757e-09 -3.6106829e-08 7.4323542e-08 -6.636234e-08 -521.30656 0 157829 -521.30656 -521.30656 6.0216162e-09 1.8670571e-08 5.8402229e-09 -6.4459451e-09 -521.30656 0 Loop time of 1.27768 on 1 procs for 1064 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 = -521.300862504 -521.306564411 -521.306564411 Force two-norm initial, final = 0.981891 1.6693e-11 Force max component initial, final = 0.921956 1.39605e-11 Final line search alpha, max atom move = 1 1.39605e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 79.91 Neigh | 0.10098 | 0.10098 | 0.10098 | 0.0 | 7.90 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 3.04 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.08 Other | | 0.1156 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 202 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 : 157829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157829 -521.35606 -521.35606 -617.23771 -348.2659 -118.77934 -1384.6679 -521.35606 0 157900 -521.36277 -521.36277 -18.676431 -36.655258 58.616554 -77.990589 -521.36277 0 158000 -521.36291 -521.36291 0.15851157 1.390356 -1.1822531 0.26743178 -521.36291 0 158100 -521.36291 -521.36291 0.15035157 -0.16586678 0.070405668 0.54651581 -521.36291 0 158200 -521.36291 -521.36291 -0.0055864085 0.02451966 0.026452104 -0.06773099 -521.36291 0 158300 -521.36291 -521.36291 0.0004043481 -0.00086794837 0.00015612276 0.0019248699 -521.36291 0 158400 -521.36291 -521.36291 0.0062721397 0.017389535 -0.011115989 0.012542873 -521.36291 0 158500 -521.36291 -521.36291 0.0010832875 0.0019725871 5.0504922e-05 0.0012267703 -521.36291 0 158600 -521.36291 -521.36291 2.1148039e-05 2.2015031e-05 1.709997e-05 2.4329117e-05 -521.36291 0 158700 -521.36291 -521.36291 -2.5525657e-08 -2.4273561e-08 -2.3345526e-08 -2.8957883e-08 -521.36291 0 158701 -521.36291 -521.36291 5.2232987e-09 1.184297e-08 -1.5939409e-08 1.9766334e-08 -521.36291 0 Loop time of 1.63871 on 1 procs for 872 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 = -521.356060198 -521.362909462 -521.362909462 Force two-norm initial, final = 1.1173 2.57171e-11 Force max component initial, final = 1.0354 1.47818e-11 Final line search alpha, max atom move = 1 1.47818e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 87.31 Neigh | 0.032348 | 0.032348 | 0.032348 | 0.0 | 1.97 Comm | 0.049533 | 0.049533 | 0.049533 | 0.0 | 3.02 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.125 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 158701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158701 -521.40731 -521.40731 -644.865 -286.00412 -162.16645 -1486.4244 -521.40731 0 158800 -521.4147 -521.4147 -29.42552 11.985795 -32.038252 -68.224102 -521.4147 0 158900 -521.41471 -521.41471 1.6806588 2.081245 -0.87252111 3.8332526 -521.41471 0 159000 -521.41472 -521.41472 2.8601929 4.9261063 2.6645139 0.98995856 -521.41472 0 159100 -521.41472 -521.41472 -0.027762868 -0.025261254 -0.028811228 -0.029216121 -521.41472 0 159200 -521.41472 -521.41472 -3.6997772e-06 -2.9307268e-06 -4.0944941e-06 -4.0741106e-06 -521.41472 0 159269 -521.41472 -521.41472 4.1644529e-08 -4.8858091e-08 3.7010928e-08 1.3678075e-07 -521.41472 0 Loop time of 1.37777 on 1 procs for 568 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 = -521.40731415 -521.414716244 -521.414716244 Force two-norm initial, final = 1.18279 1.12918e-10 Force max component initial, final = 1.11115 1.0226e-10 Final line search alpha, max atom move = 1 1.0226e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 81.11 Neigh | 0.10339 | 0.10339 | 0.10339 | 0.0 | 7.50 Comm | 0.059559 | 0.059559 | 0.059559 | 0.0 | 4.32 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.04 Other | | 0.09654 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 105 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 : 159269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159269 -521.45559 -521.45559 -688.99328 -253.29058 -193.94863 -1619.7407 -521.45559 0 159300 -521.46237 -521.46237 -98.698476 -221.64244 -50.775451 -23.677535 -521.46237 0 159400 -521.46339 -521.46339 10.469447 0.3258648 -0.056627624 31.139103 -521.46339 0 159500 -521.46341 -521.46341 -4.0567122 -9.2985447 -7.8786071 5.0070152 -521.46341 0 159600 -521.46341 -521.46341 0.057889861 0.03837299 0.091738574 0.043558019 -521.46341 0 159700 -521.46341 -521.46341 1.2443107e-05 4.9097367e-05 -9.7068092e-05 8.5300048e-05 -521.46341 0 159800 -521.46341 -521.46341 5.0525554e-09 2.1397248e-08 -7.3590392e-08 6.735081e-08 -521.46341 0 159812 -521.46341 -521.46341 -4.3986285e-08 1.8688204e-08 -1.6472471e-07 1.4077647e-08 -521.46341 0 Loop time of 1.01877 on 1 procs for 543 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 = -521.455591865 -521.46341009 -521.46341009 Force two-norm initial, final = 1.27401 1.25943e-10 Force max component initial, final = 1.21041 1.23044e-10 Final line search alpha, max atom move = 1 1.23044e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7639 | 0.7639 | 0.7639 | 0.0 | 74.98 Neigh | 0.14076 | 0.14076 | 0.14076 | 0.0 | 13.82 Comm | 0.05046 | 0.05046 | 0.05046 | 0.0 | 4.95 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.06301 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 124 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 : 159812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159812 -521.50551 -521.50551 -907.22185 -636.79332 -222.33052 -1862.5417 -521.50551 0 159900 -521.5139 -521.5139 -243.17263 -89.701221 -416.55977 -223.25692 -521.5139 0 160000 -521.51428 -521.51428 -45.585192 -23.107886 -78.538783 -35.108907 -521.51428 0 160100 -521.5143 -521.5143 -4.4147229 -5.438003 -3.3359791 -4.4701867 -521.5143 0 160200 -521.5143 -521.5143 0.063761845 -0.21010448 0.12849738 0.27289264 -521.5143 0 160300 -521.5143 -521.5143 -0.00059828259 -0.0034672332 0.0039994488 -0.0023270634 -521.5143 0 160400 -521.5143 -521.5143 -4.1329073e-05 -5.9149205e-05 -6.8411944e-05 3.5739293e-06 -521.5143 0 160500 -521.5143 -521.5143 1.4864789e-08 6.3788046e-08 -2.077424e-08 1.580561e-09 -521.5143 0 160501 -521.5143 -521.5143 -7.3898289e-08 -8.9721166e-08 -6.2251125e-08 -6.9722576e-08 -521.5143 0 Loop time of 0.76774 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.505513497 -521.514303494 -521.514303494 Force two-norm initial, final = 1.51402 1.09176e-10 Force max component initial, final = 1.39135 6.69957e-11 Final line search alpha, max atom move = 1 6.69957e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61226 | 0.61226 | 0.61226 | 0.0 | 79.75 Neigh | 0.067715 | 0.067715 | 0.067715 | 0.0 | 8.82 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 3.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06266 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 144 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 : 160501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160501 -521.56449 -521.56449 -1204.4756 -1342.3576 -228.2408 -2042.8284 -521.56449 0 160600 -521.57347 -521.57347 -118.65951 -184.66009 -19.987161 -151.33129 -521.57347 0 160700 -521.57355 -521.57355 6.7302125 5.7553196 6.4844449 7.9508731 -521.57355 0 160800 -521.57356 -521.57356 -0.11295014 -0.096979134 -0.1165793 -0.12529199 -521.57356 0 160900 -521.57356 -521.57356 0.039750306 0.044156294 0.0074327582 0.067661864 -521.57356 0 160978 -521.57356 -521.57356 0.00017465739 0.00011269566 0.0014796882 -0.0010684117 -521.57356 0 Loop time of 0.684193 on 1 procs for 477 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 = -521.564493295 -521.573555931 -521.573555931 Force two-norm initial, final = 1.8605 1.55038e-06 Force max component initial, final = 1.52536 1.10403e-06 Final line search alpha, max atom move = 1 1.10403e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5596 | 0.5596 | 0.5596 | 0.0 | 81.79 Neigh | 0.043933 | 0.043933 | 0.043933 | 0.0 | 6.42 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 2.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.06 Other | | 0.06337 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 160978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160978 -521.63111 -521.63111 -1169.5446 -1594.7012 -154.17488 -1759.7576 -521.63111 0 161000 -521.63655 -521.63655 -27.85637 -35.254315 -19.094273 -29.220522 -521.63655 0 161100 -521.63715 -521.63715 8.4039195 10.599015 4.9665921 9.6461517 -521.63715 0 161200 -521.63715 -521.63715 -1.572854 -0.66606731 -2.3529715 -1.6995232 -521.63715 0 161300 -521.63716 -521.63716 -0.0022125765 0.033652086 0.0021047692 -0.042394584 -521.63716 0 161400 -521.63716 -521.63716 -0.001042643 -0.0039587399 -0.0090210782 0.009851889 -521.63716 0 161438 -521.63716 -521.63716 5.1331348e-05 -0.0042243072 0.0031127263 0.0012655749 -521.63716 0 Loop time of 0.667873 on 1 procs for 460 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 = -521.631110417 -521.637156282 -521.637156282 Force two-norm initial, final = 1.7958 4.04713e-06 Force max component initial, final = 1.31333 3.1522e-06 Final line search alpha, max atom move = 1 3.1522e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5664 | 0.5664 | 0.5664 | 0.0 | 84.81 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 4.71 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 2.32 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.054 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 67 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 : 161438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161438 -521.68496 -521.68496 -627.04603 -974.12853 20.846635 -927.8562 -521.68496 0 161500 -521.68663 -521.68663 14.776135 26.81285 49.325407 -31.809851 -521.68663 0 161600 -521.68669 -521.68669 -4.4804234 -16.244902 2.0415449 0.76208669 -521.68669 0 161700 -521.6867 -521.6867 -0.16764652 0.12653843 -0.42538599 -0.204092 -521.6867 0 161800 -521.6867 -521.6867 -0.042044292 -0.042364138 -0.030553048 -0.05321569 -521.6867 0 161900 -521.6867 -521.6867 0.074266169 0.012915504 -0.0033836469 0.21326665 -521.6867 0 162000 -521.6867 -521.6867 0.051960081 0.028676343 -0.0032629528 0.13046685 -521.6867 0 162100 -521.6867 -521.6867 0.05488122 0.14923533 -0.028255749 0.043664074 -521.6867 0 162200 -521.6867 -521.6867 -0.0038834652 -0.0034570386 -0.0021646686 -0.0060286884 -521.6867 0 162300 -521.6867 -521.6867 -1.1563556e-06 -9.832884e-07 -1.4078763e-06 -1.0779022e-06 -521.6867 0 162400 -521.6867 -521.6867 -2.9523728e-08 -7.3076337e-08 -4.7437715e-10 -1.5020471e-08 -521.6867 0 162410 -521.6867 -521.6867 -8.568414e-08 -6.4306605e-08 -1.3784367e-07 -5.4902142e-08 -521.6867 0 Loop time of 1.76464 on 1 procs for 972 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.6849624 -521.686697071 -521.686697071 Force two-norm initial, final = 1.01434 1.35877e-10 Force max component initial, final = 0.726696 1.02793e-10 Final line search alpha, max atom move = 1 1.02793e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 85.07 Neigh | 0.048029 | 0.048029 | 0.048029 | 0.0 | 2.72 Comm | 0.05421 | 0.05421 | 0.05421 | 0.0 | 3.07 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.05 Other | | 0.1601 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 162410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162410 -521.70373 -521.70373 77.094323 -54.967243 240.04576 46.204447 -521.70373 0 162500 -521.70392 -521.70392 -8.6626803 -13.695771 -15.6022 3.3099297 -521.70392 0 162600 -521.70393 -521.70393 -1.3501214 -0.5544961 -0.76572828 -2.7301397 -521.70393 0 162700 -521.70393 -521.70393 -0.00052859742 -0.0021510694 -0.00062764561 0.0011929228 -521.70393 0 162774 -521.70393 -521.70393 -0.016461356 -0.0098429811 -0.003317658 -0.036223428 -521.70393 0 Loop time of 0.53522 on 1 procs for 364 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 = -521.703733058 -521.703934608 -521.703934608 Force two-norm initial, final = 0.193756 2.81357e-05 Force max component initial, final = 0.179037 2.70178e-05 Final line search alpha, max atom move = 1 2.70178e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43654 | 0.43654 | 0.43654 | 0.0 | 81.56 Neigh | 0.033014 | 0.033014 | 0.033014 | 0.0 | 6.17 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 5.43 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Other | | 0.0362 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 162774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162774 -521.64842 -521.64842 746.71053 333.53144 762.71557 1143.8846 -521.64842 0 162800 -521.65045 -521.65045 -29.36255 -257.88596 276.96452 -107.16621 -521.65045 0 162900 -521.65068 -521.65068 -4.8302015 -9.6885757 -12.329381 7.5273522 -521.65068 0 163000 -521.65069 -521.65069 0.032817469 0.23198219 0.31002252 -0.4435523 -521.65069 0 163100 -521.65069 -521.65069 0.81413519 1.2657735 0.29442627 0.88220581 -521.65069 0 163200 -521.65069 -521.65069 0.11424742 -0.039325197 0.20727017 0.1747973 -521.65069 0 163300 -521.65069 -521.65069 -0.042864209 0.033975343 -0.10884946 -0.05371851 -521.65069 0 163400 -521.65069 -521.65069 -0.089213573 -0.077421219 -0.13557083 -0.054648666 -521.65069 0 163500 -521.65069 -521.65069 -0.013574421 0.056593541 -0.105942 0.0086251992 -521.65069 0 163600 -521.65069 -521.65069 -0.0028358677 -0.0042127227 -0.00057934138 -0.0037155391 -521.65069 0 163700 -521.65069 -521.65069 -3.5130889e-07 -7.354661e-06 3.4255804e-06 2.8751539e-06 -521.65069 0 163800 -521.65069 -521.65069 -8.1373466e-08 -9.9376868e-08 -7.7697337e-08 -6.7046192e-08 -521.65069 0 163827 -521.65069 -521.65069 8.0673248e-08 9.329259e-08 3.9614405e-08 1.0911275e-07 -521.65069 0 Loop time of 1.65339 on 1 procs for 1053 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 = -521.648424844 -521.650689091 -521.650689091 Force two-norm initial, final = 1.07048 1.13505e-10 Force max component initial, final = 0.85318 8.13832e-11 Final line search alpha, max atom move = 1 8.13832e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 84.70 Neigh | 0.040182 | 0.040182 | 0.040182 | 0.0 | 2.43 Comm | 0.078278 | 0.078278 | 0.078278 | 0.0 | 4.73 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.07 Other | | 0.1331 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163827 -521.63576 -521.63576 634.05999 527.46381 459.01822 915.69794 -521.63576 0 163900 -521.63741 -521.63741 23.564028 -19.178785 42.839739 47.031132 -521.63741 0 164000 -521.63742 -521.63742 -0.50023497 -0.42655265 3.0846955 -4.1588478 -521.63742 0 164100 -521.63743 -521.63743 -0.14605014 -0.15906048 -0.4038161 0.12472617 -521.63743 0 164102 -521.63743 -521.63743 0.077409548 0.076837743 0.076042468 0.079348434 -521.63743 0 Loop time of 0.367979 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.635763128 -521.637425576 -521.637425576 Force two-norm initial, final = 0.873788 0.000110187 Force max component initial, final = 0.68315 5.91988e-05 Final line search alpha, max atom move = 1 5.91988e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2695 | 0.2695 | 0.2695 | 0.0 | 73.24 Neigh | 0.055917 | 0.055917 | 0.055917 | 0.0 | 15.20 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 3.54 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.08 Other | | 0.02919 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164102 -521.59736 -521.59736 811.89593 674.90341 445.98294 1314.8014 -521.59736 0 164200 -521.60049 -521.60049 -18.407529 -21.319096 -16.234062 -17.669428 -521.60049 0 164300 -521.60049 -521.60049 1.2236367 1.3414079 1.4836282 0.84587408 -521.60049 0 164400 -521.60049 -521.60049 2.335591 2.2732347 1.4627138 3.2708245 -521.60049 0 164500 -521.60049 -521.60049 -0.027126983 -0.11206558 -0.24096414 0.27164877 -521.60049 0 164600 -521.60049 -521.60049 2.3773716e-05 -3.0889672e-05 9.6499504e-05 5.7113145e-06 -521.60049 0 164676 -521.60049 -521.60049 -2.9436149e-07 -3.2882407e-07 -2.4204994e-07 -3.1221047e-07 -521.60049 0 Loop time of 0.7984 on 1 procs for 574 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 = -521.597359455 -521.600493005 -521.600493005 Force two-norm initial, final = 1.17108 6.03394e-10 Force max component initial, final = 0.981102 2.45433e-10 Final line search alpha, max atom move = 1 2.45433e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64489 | 0.64489 | 0.64489 | 0.0 | 80.77 Neigh | 0.062767 | 0.062767 | 0.062767 | 0.0 | 7.86 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 2.86 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.08 Other | | 0.06721 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 120 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 : 164676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164676 -521.54504 -521.54504 820.03284 618.16516 367.97518 1473.9582 -521.54504 0 164700 -521.54845 -521.54845 -553.093 -635.31171 -674.96717 -349.00011 -521.54845 0 164800 -521.54888 -521.54888 5.9948705 2.393045 6.5995348 8.9920316 -521.54888 0 164900 -521.54888 -521.54888 -0.024404955 -0.12159705 0.028935982 0.019446202 -521.54888 0 165000 -521.54888 -521.54888 0.0057996214 0.065048671 0.040720898 -0.088370705 -521.54888 0 165100 -521.54888 -521.54888 0.00052559149 0.0058011099 -0.007141038 0.0029167026 -521.54888 0 165200 -521.54888 -521.54888 1.6211391e-05 0.00062836863 -0.00032245107 -0.00025728339 -521.54888 0 165300 -521.54888 -521.54888 -1.037966e-07 1.9503148e-05 1.8548743e-05 -3.8363281e-05 -521.54888 0 165301 -521.54888 -521.54888 -0.00019407938 -3.7875073e-05 -0.00066291147 0.0001185484 -521.54888 0 Loop time of 0.839398 on 1 procs for 625 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 = -521.545043087 -521.54888388 -521.54888388 Force two-norm initial, final = 1.24482 5.13068e-07 Force max component initial, final = 1.10017 4.94986e-07 Final line search alpha, max atom move = 1 4.94986e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68859 | 0.68859 | 0.68859 | 0.0 | 82.03 Neigh | 0.050546 | 0.050546 | 0.050546 | 0.0 | 6.02 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 2.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.07655 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 88 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 : 165301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165301 -521.48827 -521.48827 791.06893 572.43805 316.50288 1484.2659 -521.48827 0 165400 -521.49213 -521.49213 -10.779234 -5.449257 -12.529378 -14.359068 -521.49213 0 165500 -521.49213 -521.49213 -8.0031508 -6.9190062 -7.8084569 -9.2819891 -521.49213 0 165600 -521.49213 -521.49213 -0.081721341 -0.053380192 -0.068602218 -0.12318161 -521.49213 0 165700 -521.49213 -521.49213 -0.0065746946 -0.0075496641 -0.0048129659 -0.0073614538 -521.49213 0 165800 -521.49213 -521.49213 -4.9579778e-06 -4.003911e-06 1.1414922e-05 -2.2284944e-05 -521.49213 0 165850 -521.49213 -521.49213 -1.20902e-07 -2.5707073e-07 -1.6610397e-07 6.0468706e-08 -521.49213 0 Loop time of 0.735976 on 1 procs for 549 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 = -521.488269896 -521.492132995 -521.492132995 Force two-norm initial, final = 1.23038 5.13697e-10 Force max component initial, final = 1.1082 1.91993e-10 Final line search alpha, max atom move = 1 1.91993e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 80.60 Neigh | 0.065874 | 0.065874 | 0.065874 | 0.0 | 8.95 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 2.71 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.05626 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 165850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165850 -521.43513 -521.43513 742.16827 567.71224 307.40696 1351.3856 -521.43513 0 165900 -521.4382 -521.4382 -95.290079 -193.84037 -122.29485 30.264982 -521.4382 0 166000 -521.43837 -521.43837 -1.0339104 -2.1513984 -0.50425584 -0.44607685 -521.43837 0 166100 -521.43837 -521.43837 0.0018192368 -0.0079532758 -0.013784005 0.027194991 -521.43837 0 166200 -521.43837 -521.43837 4.5640841e-05 -0.00073494764 0.00033336391 0.00053850626 -521.43837 0 166300 -521.43837 -521.43837 -5.9263748e-09 1.0252246e-07 7.8486244e-08 -1.9878783e-07 -521.43837 0 166315 -521.43837 -521.43837 5.6529016e-09 7.4251264e-09 5.5685814e-09 3.9649969e-09 -521.43837 0 Loop time of 0.699981 on 1 procs for 465 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 = -521.435134101 -521.438370733 -521.438370733 Force two-norm initial, final = 1.135 1.06219e-11 Force max component initial, final = 1.0093 5.54699e-12 Final line search alpha, max atom move = 1 5.54699e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58151 | 0.58151 | 0.58151 | 0.0 | 83.07 Neigh | 0.040612 | 0.040612 | 0.040612 | 0.0 | 5.80 Comm | 0.027945 | 0.027945 | 0.027945 | 0.0 | 3.99 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.07 Other | | 0.04931 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 74 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 : 166315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166315 -521.3899 -521.3899 614.52015 497.86851 289.01173 1056.6802 -521.3899 0 166400 -521.39192 -521.39192 -42.315159 -48.191883 -33.041098 -45.712495 -521.39192 0 166500 -521.39196 -521.39196 -3.0621487 -4.0775497 -5.0618436 -0.047052651 -521.39196 0 166600 -521.39196 -521.39196 -1.0689332 -0.28369243 -1.9457606 -0.97734667 -521.39196 0 166700 -521.39196 -521.39196 -0.17638886 -0.35817781 -0.27374381 0.10275504 -521.39196 0 166800 -521.39196 -521.39196 -0.047325832 -0.09881685 0.0051184649 -0.048279112 -521.39196 0 166900 -521.39196 -521.39196 0.0004316115 0.0069454641 -0.0066528795 0.0010022499 -521.39196 0 167000 -521.39196 -521.39196 0.0048941702 -0.034282721 0.019547717 0.029417515 -521.39196 0 167085 -521.39196 -521.39196 -7.7554951e-05 -0.00010414819 -1.6944119e-05 -0.00011157254 -521.39196 0 Loop time of 1.05005 on 1 procs for 770 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 = -521.389902903 -521.391961669 -521.391961669 Force two-norm initial, final = 0.911517 1.60889e-07 Force max component initial, final = 0.789434 8.33533e-08 Final line search alpha, max atom move = 1 8.33533e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86042 | 0.86042 | 0.86042 | 0.0 | 81.94 Neigh | 0.051445 | 0.051445 | 0.051445 | 0.0 | 4.90 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 2.63 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.1096 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 167085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167085 -521.35208 -521.35208 398.0767 301.52465 228.70239 664.00306 -521.35208 0 167100 -521.35277 -521.35277 -1.6824794 -2.9477961 9.5595249 -11.659167 -521.35277 0 167200 -521.35294 -521.35294 2.8973213 3.1540645 3.1601388 2.3777605 -521.35294 0 167300 -521.35295 -521.35295 -0.56008577 -0.57271495 -0.62109119 -0.48645116 -521.35295 0 167400 -521.35295 -521.35295 -0.86998561 -1.1138408 -0.21182378 -1.2842922 -521.35295 0 167500 -521.35295 -521.35295 0.1240272 0.23222145 0.11090215 0.028958001 -521.35295 0 167600 -521.35295 -521.35295 0.016221119 0.049851162 -0.063384275 0.06219647 -521.35295 0 167700 -521.35295 -521.35295 0.041975743 0.14806936 -0.067911138 0.045769002 -521.35295 0 167800 -521.35295 -521.35295 -0.0043953259 0.0020237477 -0.008868342 -0.0063413834 -521.35295 0 167900 -521.35295 -521.35295 1.4877498e-05 1.3260806e-05 1.6858585e-05 1.4513103e-05 -521.35295 0 167978 -521.35295 -521.35295 1.3780947e-08 1.4901492e-08 1.502357e-08 1.1417778e-08 -521.35295 0 Loop time of 1.39218 on 1 procs for 893 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 = -521.352078784 -521.352948627 -521.352948627 Force two-norm initial, final = 0.579276 2.11579e-11 Force max component initial, final = 0.496193 1.12289e-11 Final line search alpha, max atom move = 1 1.12289e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 87.64 Neigh | 0.060852 | 0.060852 | 0.060852 | 0.0 | 4.37 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 2.06 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.08146 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 167978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167978 -521.31933 -521.31933 164.41165 43.866603 150.4106 298.95773 -521.31933 0 168000 -521.31948 -521.31948 -69.1409 -34.238107 -134.28621 -38.898385 -521.31948 0 168100 -521.31951 -521.31951 -0.30000404 -0.034051486 -1.1994639 0.33350332 -521.31951 0 168200 -521.31951 -521.31951 -0.57037928 2.0337633 -4.650062 0.90516084 -521.31951 0 168300 -521.31951 -521.31951 0.090542195 -0.0089305296 0.1016652 0.17889192 -521.31951 0 168400 -521.31951 -521.31951 -0.094565848 -0.082128001 -0.12423225 -0.077337297 -521.31951 0 168416 -521.31951 -521.31951 -0.00072145519 -8.4779399e-05 0.00089690771 -0.0029764939 -521.31951 0 Loop time of 0.561752 on 1 procs for 438 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 = -521.319325773 -521.31951049 -521.31951049 Force two-norm initial, final = 0.255901 6.36808e-06 Force max component initial, final = 0.22344 2.22459e-06 Final line search alpha, max atom move = 1 2.22459e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45711 | 0.45711 | 0.45711 | 0.0 | 81.37 Neigh | 0.037602 | 0.037602 | 0.037602 | 0.0 | 6.69 Comm | 0.023636 | 0.023636 | 0.023636 | 0.0 | 4.21 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04286 | | | 7.63 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: 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 = 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 : 168416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168416 -521.29107 -521.29107 2.4341404 -151.89842 86.77589 72.424949 -521.29107 0 168500 -521.29108 -521.29108 -0.23608952 0.10228884 -0.35725308 -0.45330431 -521.29108 0 168600 -521.29108 -521.29108 -0.054545688 -0.21810958 0.016907626 0.037564886 -521.29108 0 168700 -521.29108 -521.29108 0.054384682 0.095442577 0.10310974 -0.03539827 -521.29108 0 168800 -521.29108 -521.29108 0.0058999851 0.03921441 -0.093309186 0.071794731 -521.29108 0 168900 -521.29108 -521.29108 -1.7881184e-05 -0.00052314802 0.001133517 -0.0006640125 -521.29108 0 169000 -521.29108 -521.29108 4.9685428e-07 1.1118075e-07 1.4322626e-06 -5.2880533e-08 -521.29108 0 169100 -521.29108 -521.29108 -3.8392304e-08 -1.5535524e-07 6.3068231e-08 -2.2889905e-08 -521.29108 0 169151 -521.29108 -521.29108 -1.003565e-08 -1.0977656e-08 -1.0613922e-08 -8.5153733e-09 -521.29108 0 Loop time of 0.77368 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.291065957 -521.291082995 -521.291082995 Force two-norm initial, final = 0.142287 2.56834e-11 Force max component initial, final = 0.113536 8.2057e-12 Final line search alpha, max atom move = 1 8.2057e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67697 | 0.67697 | 0.67697 | 0.0 | 87.50 Neigh | 0.0068593 | 0.0068593 | 0.0068593 | 0.0 | 0.89 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 2.78 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.06746 | | | 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: 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 = 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 : 169151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169151 -521.26945 -521.26945 -36.839896 -191.94856 51.531537 29.897338 -521.26945 0 169200 -521.26954 -521.26954 -0.69986292 -1.2889163 -1.1737897 0.36311724 -521.26954 0 169300 -521.26954 -521.26954 0.10900814 0.076269531 0.759344 -0.5085891 -521.26954 0 169400 -521.26954 -521.26954 -0.0017846091 0.16637833 -0.83903371 0.66730156 -521.26954 0 169500 -521.26954 -521.26954 0.18625632 0.15335352 -0.23975957 0.64517501 -521.26954 0 169600 -521.26954 -521.26954 -0.091043278 -0.10923825 -0.23264542 0.068753839 -521.26954 0 169700 -521.26954 -521.26954 -0.058641679 -0.08072567 -0.12608582 0.030886457 -521.26954 0 169800 -521.26954 -521.26954 -0.050112604 -0.043740836 -0.086765117 -0.019831861 -521.26954 0 169893 -521.26954 -521.26954 0.00035064719 0.00040396115 0.00040195597 0.00024602445 -521.26954 0 Loop time of 0.880888 on 1 procs for 742 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269449591 -521.269540322 -521.269540322 Force two-norm initial, final = 0.156117 6.75161e-07 Force max component initial, final = 0.143472 3.01953e-07 Final line search alpha, max atom move = 1 3.01953e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75156 | 0.75156 | 0.75156 | 0.0 | 85.32 Neigh | 0.0059187 | 0.0059187 | 0.0059187 | 0.0 | 0.67 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 2.32 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.1022 | | | 11.60 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 = 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 : 169893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169893 -521.25798 -521.25798 33.057115 -73.598417 53.184262 119.5855 -521.25798 0 169900 -521.25816 -521.25816 8.5951018 9.4260168 7.1260142 9.2332743 -521.25816 0 170000 -521.25818 -521.25818 4.4103154 1.7061942 3.1990412 8.3257108 -521.25818 0 170100 -521.25818 -521.25818 0.86001115 1.6609757 0.15937711 0.7596806 -521.25818 0 170200 -521.25818 -521.25818 0.17717245 0.082494859 0.21229641 0.23672607 -521.25818 0 170300 -521.25818 -521.25818 0.00030669992 -0.079834985 -0.022247379 0.10300246 -521.25818 0 170400 -521.25818 -521.25818 -4.034675e-06 -6.5940595e-06 -8.752217e-07 -4.6347439e-06 -521.25818 0 170500 -521.25818 -521.25818 2.5947685e-07 4.7823522e-07 2.2171478e-07 7.8480561e-08 -521.25818 0 170539 -521.25818 -521.25818 -8.0120718e-09 -1.2042416e-08 -9.1110282e-09 -2.8827709e-09 -521.25818 0 Loop time of 0.814965 on 1 procs for 646 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 = -521.257980414 -521.258179387 -521.258179387 Force two-norm initial, final = 0.129903 1.99143e-11 Force max component initial, final = 0.0893817 9.00115e-12 Final line search alpha, max atom move = 1 9.00115e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7182 | 0.7182 | 0.7182 | 0.0 | 88.13 Neigh | 0.014335 | 0.014335 | 0.014335 | 0.0 | 1.76 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.45 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06165 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170539 -521.25864 -521.25864 135.24829 99.160204 88.343304 218.24135 -521.25864 0 170600 -521.25893 -521.25893 -0.60647378 -1.1168395 -1.4587785 0.75619663 -521.25893 0 170700 -521.25893 -521.25893 -4.2231553 -5.7781879 -3.0705921 -3.8206859 -521.25893 0 170800 -521.25893 -521.25893 0.014844579 -0.023450003 0.011224655 0.056759086 -521.25893 0 170900 -521.25893 -521.25893 -0.03022965 -0.023791871 -0.038932425 -0.027964653 -521.25893 0 171000 -521.25893 -521.25893 0.023236307 0.024672281 0.02477528 0.020261359 -521.25893 0 171100 -521.25893 -521.25893 -0.0040383519 -0.0024085134 -0.0042444057 -0.0054621365 -521.25893 0 171200 -521.25893 -521.25893 7.8035699e-05 -0.00034627651 0.00024794611 0.0003324375 -521.25893 0 171300 -521.25893 -521.25893 8.4041513e-07 9.1025582e-07 8.8250714e-07 7.2848243e-07 -521.25893 0 171400 -521.25893 -521.25893 4.6046246e-09 1.5122549e-09 1.9980181e-09 1.0303601e-08 -521.25893 0 171428 -521.25893 -521.25893 5.7102872e-08 7.994978e-08 4.8621677e-08 4.2737161e-08 -521.25893 0 Loop time of 1.0823 on 1 procs for 889 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 = -521.258641636 -521.258929106 -521.258929106 Force two-norm initial, final = 0.207315 7.81951e-11 Force max component initial, final = 0.163118 5.97574e-11 Final line search alpha, max atom move = 1 5.97574e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94855 | 0.94855 | 0.94855 | 0.0 | 87.64 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.61 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 2.39 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.08 Other | | 0.08941 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171428 -521.26959 -521.26959 169.22886 177.31256 119.63704 210.73699 -521.26959 0 171500 -521.26996 -521.26996 -0.094367448 -0.1505504 -0.086699605 -0.045852342 -521.26996 0 171600 -521.26996 -521.26996 -0.059400839 -0.039056549 -0.061567202 -0.077578764 -521.26996 0 171700 -521.26996 -521.26996 0.00016732962 0.0021228689 5.7357029e-05 -0.001678237 -521.26996 0 171736 -521.26996 -521.26996 4.9311967e-05 4.0622001e-05 4.6363439e-05 6.095046e-05 -521.26996 0 Loop time of 0.53018 on 1 procs for 308 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 = -521.269588501 -521.269961851 -521.269961851 Force two-norm initial, final = 0.242173 8.35674e-08 Force max component initial, final = 0.157511 4.55564e-08 Final line search alpha, max atom move = 1 4.55564e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47472 | 0.47472 | 0.47472 | 0.0 | 89.54 Neigh | 0.0059388 | 0.0059388 | 0.0059388 | 0.0 | 1.12 Comm | 0.010478 | 0.010478 | 0.010478 | 0.0 | 1.98 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.06 Other | | 0.03864 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 171736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171736 -521.2854 -521.2854 80.603704 78.332503 89.546511 73.932097 -521.2854 0 171800 -521.2859 -521.2859 23.383327 17.13204 33.134591 19.88335 -521.2859 0 171900 -521.28591 -521.28591 0.093938384 1.6914943 -0.27121736 -1.1384617 -521.28591 0 172000 -521.28591 -521.28591 1.1625926 2.4277116 0.73148768 0.32857846 -521.28591 0 172100 -521.28591 -521.28591 -0.27595221 -0.38297684 -0.29936191 -0.14551787 -521.28591 0 172200 -521.28591 -521.28591 -0.42661072 -0.23273554 -0.40232464 -0.64477198 -521.28591 0 172300 -521.28591 -521.28591 -0.03727459 0.0015388256 -0.11060427 -0.002758324 -521.28591 0 172400 -521.28591 -521.28591 -0.13187887 -0.11104986 -0.0035553414 -0.28103142 -521.28591 0 172499 -521.28591 -521.28591 8.2323056e-05 -0.00034726066 0.00046351118 0.00013071865 -521.28591 0 Loop time of 0.956876 on 1 procs for 763 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 = -521.285396536 -521.285913134 -521.285913134 Force two-norm initial, final = 0.144238 1.76533e-06 Force max component initial, final = 0.0669304 3.5174e-07 Final line search alpha, max atom move = 1 3.5174e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83571 | 0.83571 | 0.83571 | 0.0 | 87.34 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 1.62 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 2.63 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.08 Other | | 0.07949 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 172499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172499 -521.29943 -521.29943 -81.734869 -111.07158 -21.968979 -112.16405 -521.29943 0 172500 -521.29944 -521.29944 79.503579 65.129791 113.75433 59.626612 -521.29944 0 172600 -521.30012 -521.30012 1.1376568 -1.8222796 4.6491446 0.58610536 -521.30012 0 172700 -521.30012 -521.30012 7.4398352 7.2382928 6.9366652 8.1445477 -521.30012 0 172800 -521.30012 -521.30012 0.018967665 -0.0086732167 0.0087564898 0.056819722 -521.30012 0 172900 -521.30012 -521.30012 5.5378352e-06 5.7091871e-06 5.4216531e-06 5.4826654e-06 -521.30012 0 172958 -521.30012 -521.30012 2.5237109e-08 9.1137446e-09 4.1301243e-08 2.5296339e-08 -521.30012 0 Loop time of 0.612815 on 1 procs for 459 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 = -521.299434201 -521.300121784 -521.300121784 Force two-norm initial, final = 0.157257 7.29235e-11 Force max component initial, final = 0.0838328 3.08658e-11 Final line search alpha, max atom move = 1 3.08658e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52628 | 0.52628 | 0.52628 | 0.0 | 85.88 Neigh | 0.023125 | 0.023125 | 0.023125 | 0.0 | 3.77 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.57 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.04706 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 172958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172958 -521.30651 -521.30651 -190.72672 -173.53719 -168.02614 -230.61683 -521.30651 0 173000 -521.30711 -521.30711 9.5265017 -17.244412 10.72848 35.095437 -521.30711 0 173100 -521.30714 -521.30714 -0.69996746 -0.37137054 -0.11622513 -1.6123067 -521.30714 0 173200 -521.30714 -521.30714 -0.17848279 -0.19964183 -0.12792192 -0.20788462 -521.30714 0 173298 -521.30714 -521.30714 -0.026253558 0.085262903 -0.057183202 -0.10684037 -521.30714 0 Loop time of 0.409169 on 1 procs for 340 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 = -521.306511775 -521.307136946 -521.307136946 Force two-norm initial, final = 0.265079 0.000144101 Force max component initial, final = 0.172349 7.98444e-05 Final line search alpha, max atom move = 1 7.98444e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33216 | 0.33216 | 0.33216 | 0.0 | 81.18 Neigh | 0.032714 | 0.032714 | 0.032714 | 0.0 | 8.00 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.98 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.08 Other | | 0.03169 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 173298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173298 -521.30432 -521.30432 -151.2761 38.401384 -264.86353 -227.36617 -521.30432 0 173300 -521.30433 -521.30433 -30.364044 -51.701289 -15.78767 -23.603174 -521.30433 0 173400 -521.30457 -521.30457 -1.276496 4.3500306 1.1604051 -9.3399238 -521.30457 0 173500 -521.30457 -521.30457 0.26722529 0.58807515 0.41212028 -0.19851956 -521.30457 0 173600 -521.30457 -521.30457 0.27719901 0.59666281 -0.013682544 0.24861676 -521.30457 0 173644 -521.30457 -521.30457 0.1275726 0.2026174 -0.029652869 0.20975327 -521.30457 0 Loop time of 0.706037 on 1 procs for 346 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 = -521.304321037 -521.304572911 -521.304572911 Force two-norm initial, final = 0.267003 0.000241127 Force max component initial, final = 0.197917 0.000156736 Final line search alpha, max atom move = 1 0.000156736 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55001 | 0.55001 | 0.55001 | 0.0 | 77.90 Neigh | 0.063057 | 0.063057 | 0.063057 | 0.0 | 8.93 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 4.14 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.05 Other | | 0.06334 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 173644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173644 -521.29418 -521.29418 -0.36797762 402.17729 -271.30773 -131.9735 -521.29418 0 173700 -521.29426 -521.29426 2.6256686 5.566405 0.52574803 1.7848526 -521.29426 0 173800 -521.29426 -521.29426 0.0001674847 0.001906916 -0.0014113766 6.914779e-06 -521.29426 0 173900 -521.29426 -521.29426 0.0013460438 -0.00023614922 0.0030557169 0.0012185639 -521.29426 0 174000 -521.29426 -521.29426 -1.734986e-06 -7.1164317e-06 7.3561911e-06 -5.4447175e-06 -521.29426 0 174100 -521.29426 -521.29426 1.0013379e-07 -1.6693334e-07 -3.4377315e-07 8.1110787e-07 -521.29426 0 174193 -521.29426 -521.29426 1.0333925e-08 -2.3428583e-08 4.2597488e-08 1.1832871e-08 -521.29426 0 Loop time of 0.608657 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294177346 -521.294258959 -521.294258959 Force two-norm initial, final = 0.376919 3.8041e-11 Force max component initial, final = 0.300494 3.18305e-11 Final line search alpha, max atom move = 1 3.18305e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5237 | 0.5237 | 0.5237 | 0.0 | 86.04 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 2.34 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.84 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05275 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 174193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174193 -521.28072 -521.28072 91.991864 515.22338 -221.14697 -18.100822 -521.28072 0 174200 -521.28116 -521.28116 -153.66886 -181.66162 -110.98397 -168.36099 -521.28116 0 174300 -521.28122 -521.28122 -0.033415693 -0.47818133 -0.049915976 0.42785023 -521.28122 0 174400 -521.28122 -521.28122 -0.00064571098 -0.013274666 0.0064412343 0.0048962983 -521.28122 0 174500 -521.28122 -521.28122 -6.5661493e-05 -4.8219529e-05 9.6051531e-06 -0.0001583701 -521.28122 0 174600 -521.28122 -521.28122 -1.6027609e-07 -3.1004816e-07 -6.4072103e-08 -1.0670802e-07 -521.28122 0 174650 -521.28122 -521.28122 -5.9288629e-08 -6.636904e-08 -3.5858354e-08 -7.5638492e-08 -521.28122 0 Loop time of 0.732546 on 1 procs for 457 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 = -521.280716423 -521.281215163 -521.281215163 Force two-norm initial, final = 0.429479 8.33092e-11 Force max component initial, final = 0.384957 5.65184e-11 Final line search alpha, max atom move = 1 5.65184e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66257 | 0.66257 | 0.66257 | 0.0 | 90.45 Neigh | 0.012352 | 0.012352 | 0.012352 | 0.0 | 1.69 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 1.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.04287 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 174650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174650 -521.26833 -521.26833 35.720302 184.14057 -162.1297 85.150036 -521.26833 0 174700 -521.2695 -521.2695 -9.4243328 -12.704602 -44.980607 29.412211 -521.2695 0 174800 -521.26951 -521.26951 -0.14106857 0.42786086 -1.9237323 1.0726658 -521.26951 0 174900 -521.26951 -521.26951 0.041566013 0.014341859 -0.026577617 0.1369338 -521.26951 0 175000 -521.26951 -521.26951 0.086567129 0.15792046 0.128067 -0.026286079 -521.26951 0 175100 -521.26951 -521.26951 0.0045430901 0.0048535071 0.0041119445 0.0046638187 -521.26951 0 175200 -521.26951 -521.26951 -1.7075593e-06 -2.9665894e-06 -2.1172338e-06 -3.8854684e-08 -521.26951 0 175281 -521.26951 -521.26951 -5.3994652e-08 -5.1342829e-08 -5.8656512e-08 -5.1984615e-08 -521.26951 0 Loop time of 0.811688 on 1 procs for 631 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 = -521.268331432 -521.269513799 -521.269513799 Force two-norm initial, final = 0.243108 8.91302e-11 Force max component initial, final = 0.137595 4.38367e-11 Final line search alpha, max atom move = 1 4.38367e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68206 | 0.68206 | 0.68206 | 0.0 | 84.03 Neigh | 0.033777 | 0.033777 | 0.033777 | 0.0 | 4.16 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 4.04 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.06235 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 175281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175281 -521.25739 -521.25739 -41.139343 -252.91316 -114.21748 243.71261 -521.25739 0 175300 -521.2593 -521.2593 -144.09329 -122.65298 -102.28558 -207.3413 -521.2593 0 175400 -521.25943 -521.25943 -2.8914409 -5.3034816 -4.3942744 1.0234334 -521.25943 0 175500 -521.25943 -521.25943 -2.4836958 -3.4485603 -1.5970972 -2.40543 -521.25943 0 175600 -521.25943 -521.25943 -0.016310705 -0.23993228 0.21437466 -0.023374496 -521.25943 0 175700 -521.25943 -521.25943 -0.0019859305 -0.0020258048 -0.0023646818 -0.001567305 -521.25943 0 175800 -521.25943 -521.25943 -2.0662015e-06 -1.6794691e-06 -2.0841111e-06 -2.4350244e-06 -521.25943 0 175900 -521.25943 -521.25943 -2.0478334e-08 9.3231265e-09 -2.5814785e-08 -4.4943343e-08 -521.25943 0 175939 -521.25943 -521.25943 1.8500872e-08 -7.5294275e-09 2.3224324e-08 3.9807719e-08 -521.25943 0 Loop time of 1.45054 on 1 procs for 658 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.257394482 -521.259428395 -521.259428395 Force two-norm initial, final = 0.335048 3.70623e-11 Force max component initial, final = 0.189003 2.97461e-11 Final line search alpha, max atom move = 1 2.97461e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 87.66 Neigh | 0.027612 | 0.027612 | 0.027612 | 0.0 | 1.90 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 2.40 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.1158 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 175939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175939 -521.24554 -521.24554 46.728236 -304.42909 -74.518102 519.1319 -521.24554 0 176000 -521.24882 -521.24882 -16.432338 -15.417762 -8.2473994 -25.631851 -521.24882 0 176100 -521.24885 -521.24885 -4.092243 -21.984234 -19.951005 29.65851 -521.24885 0 176200 -521.24886 -521.24886 -1.8950334 -2.3477577 -1.8235767 -1.5137658 -521.24886 0 176300 -521.24886 -521.24886 -2.2857741 -2.1905633 -2.3300599 -2.336699 -521.24886 0 176400 -521.24886 -521.24886 -0.0055075598 -0.0057792876 -0.0060407706 -0.004702621 -521.24886 0 176500 -521.24886 -521.24886 -8.4282829e-07 -8.4550447e-06 3.7675279e-06 2.1590319e-06 -521.24886 0 176600 -521.24886 -521.24886 1.0672342e-09 -5.4935737e-09 9.1619917e-09 -4.6671528e-10 -521.24886 0 176649 -521.24886 -521.24886 1.5402688e-08 1.5254002e-08 1.359722e-08 1.7356841e-08 -521.24886 0 Loop time of 1.25109 on 1 procs for 710 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 = -521.245540019 -521.248859851 -521.248859851 Force two-norm initial, final = 0.511774 2.32007e-11 Force max component initial, final = 0.387995 1.29708e-11 Final line search alpha, max atom move = 1 1.29708e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 81.93 Neigh | 0.084553 | 0.084553 | 0.084553 | 0.0 | 6.76 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 2.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.1142 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 176649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176649 -521.23067 -521.23067 265.03864 11.570114 -46.323424 829.86923 -521.23067 0 176700 -521.23536 -521.23536 27.81372 86.884781 -21.355098 17.911478 -521.23536 0 176800 -521.23547 -521.23547 4.7947978 10.640025 8.8022642 -5.0578953 -521.23547 0 176900 -521.23547 -521.23547 -0.29771251 0.13622483 0.10018051 -1.1295429 -521.23547 0 177000 -521.23547 -521.23547 -0.075803057 0.0040063691 -0.048488861 -0.18292668 -521.23547 0 177100 -521.23547 -521.23547 -0.00029850172 -0.00034773539 -0.0003719639 -0.00017580587 -521.23547 0 177200 -521.23547 -521.23547 -8.3015643e-07 -5.7218659e-06 6.6758403e-06 -3.4444437e-06 -521.23547 0 177300 -521.23547 -521.23547 -1.2576229e-07 -1.121012e-07 -1.9724271e-07 -6.794297e-08 -521.23547 0 177305 -521.23547 -521.23547 3.5885617e-08 3.7558091e-08 5.0365426e-08 1.9733332e-08 -521.23547 0 Loop time of 0.815772 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.230670704 -521.235468128 -521.235468128 Force two-norm initial, final = 0.682575 4.97243e-11 Force max component initial, final = 0.62034 3.76583e-11 Final line search alpha, max atom move = 1 3.76583e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66912 | 0.66912 | 0.66912 | 0.0 | 82.02 Neigh | 0.052215 | 0.052215 | 0.052215 | 0.0 | 6.40 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 3.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.06903 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 177305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177305 -521.21205 -521.21205 409.00466 267.94341 -49.241664 1008.3122 -521.21205 0 177400 -521.21755 -521.21755 56.2797 16.892096 48.87314 103.07386 -521.21755 0 177500 -521.21757 -521.21757 -0.078170312 -0.026055179 -0.12638877 -0.082066991 -521.21757 0 177589 -521.21757 -521.21757 0.054891379 0.12079125 0.0064085645 0.037474325 -521.21757 0 Loop time of 0.378385 on 1 procs for 284 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 = -521.212049842 -521.217571202 -521.217571202 Force two-norm initial, final = 0.837524 0.000115382 Force max component initial, final = 0.753909 9.03433e-05 Final line search alpha, max atom move = 1 9.03433e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27987 | 0.27987 | 0.27987 | 0.0 | 73.97 Neigh | 0.056535 | 0.056535 | 0.056535 | 0.0 | 14.94 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.07 Other | | 0.02886 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 110 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 : 177589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177589 -521.18938 -521.18938 367.63554 217.8965 -90.159997 975.17013 -521.18938 0 177600 -521.19367 -521.19367 -463.05864 -229.95692 -449.68673 -709.53226 -521.19367 0 177700 -521.19433 -521.19433 17.96561 15.947147 25.233294 12.716388 -521.19433 0 177800 -521.19433 -521.19433 -0.71745505 -0.79819071 -0.54470345 -0.80947099 -521.19433 0 177900 -521.19433 -521.19433 -0.035450256 -0.065828661 -0.031761985 -0.0087601202 -521.19433 0 178000 -521.19433 -521.19433 0.00021952254 0.00045477601 -0.00035132055 0.00055511217 -521.19433 0 178089 -521.19433 -521.19433 1.7732895e-08 -5.6102343e-08 3.3664239e-08 7.5636791e-08 -521.19433 0 Loop time of 1.12871 on 1 procs for 500 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 = -521.189379655 -521.194332932 -521.194332932 Force two-norm initial, final = 0.804242 7.72322e-11 Force max component initial, final = 0.729333 5.65656e-11 Final line search alpha, max atom move = 1 5.65656e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96171 | 0.96171 | 0.96171 | 0.0 | 85.20 Neigh | 0.054954 | 0.054954 | 0.054954 | 0.0 | 4.87 Comm | 0.034386 | 0.034386 | 0.034386 | 0.0 | 3.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.05 Other | | 0.07701 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 178089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178089 -521.16233 -521.16233 181.65873 -61.178466 -157.19146 763.34612 -521.16233 0 178100 -521.1654 -521.1654 286.93288 752.81501 -280.37366 388.35728 -521.1654 0 178200 -521.16589 -521.16589 5.9412825 7.9029919 7.0001565 2.920699 -521.16589 0 178300 -521.16589 -521.16589 -2.0435215 -0.64683262 -4.4513607 -1.0323712 -521.16589 0 178400 -521.16589 -521.16589 0.00052464582 0.00079214848 0.00036729667 0.0004144923 -521.16589 0 178500 -521.16589 -521.16589 -1.2771953e-07 -1.2068647e-07 -1.3950825e-07 -1.2296387e-07 -521.16589 0 178566 -521.16589 -521.16589 -3.8213599e-08 -5.6820408e-08 -1.1099626e-08 -4.6720764e-08 -521.16589 0 Loop time of 0.722477 on 1 procs for 477 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 = -521.162327044 -521.165894038 -521.165894038 Force two-norm initial, final = 0.636821 5.62218e-11 Force max component initial, final = 0.571055 4.25175e-11 Final line search alpha, max atom move = 1 4.25175e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62202 | 0.62202 | 0.62202 | 0.0 | 86.09 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 4.48 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.04982 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 178566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178566 -521.13125 -521.13125 -59.394922 -406.04111 -231.77994 459.63628 -521.13125 0 178600 -521.13332 -521.13332 -12.060491 -14.626191 -13.449178 -8.106105 -521.13332 0 178700 -521.13339 -521.13339 -6.5073776 -6.3136391 -2.447223 -10.761271 -521.13339 0 178800 -521.13339 -521.13339 -0.0036834971 -0.0046200121 -0.00038564654 -0.0060448328 -521.13339 0 178900 -521.13339 -521.13339 -1.4252173e-05 -1.5364321e-05 -6.0638362e-06 -2.1328362e-05 -521.13339 0 179000 -521.13339 -521.13339 4.1757472e-08 -1.91752e-07 4.2855927e-07 -1.1153485e-07 -521.13339 0 179041 -521.13339 -521.13339 6.706013e-09 9.2147023e-09 -8.9333863e-09 1.9836723e-08 -521.13339 0 Loop time of 1.21889 on 1 procs for 475 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 = -521.131249604 -521.133393325 -521.133393325 Force two-norm initial, final = 0.531399 1.84741e-11 Force max component initial, final = 0.343914 1.48408e-11 Final line search alpha, max atom move = 1 1.48408e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95677 | 0.95677 | 0.95677 | 0.0 | 78.50 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 9.09 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 3.25 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.04 Other | | 0.1111 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179041 -521.09769 -521.09769 -261.07042 -661.83132 -293.90254 172.5226 -521.09769 0 179100 -521.09884 -521.09884 31.251414 33.912096 18.193214 41.648933 -521.09884 0 179200 -521.09884 -521.09884 0.020279645 0.29556497 0.30973452 -0.54446055 -521.09884 0 179300 -521.09884 -521.09884 0.0021615812 0.0019907708 0.0021545352 0.0023394375 -521.09884 0 179400 -521.09884 -521.09884 1.1145237e-06 1.2952208e-06 1.038292e-06 1.0100583e-06 -521.09884 0 179464 -521.09884 -521.09884 6.718062e-08 -2.9843155e-08 2.2348503e-07 7.8999891e-09 -521.09884 0 Loop time of 0.987494 on 1 procs for 423 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 = -521.097688506 -521.098843306 -521.098843306 Force two-norm initial, final = 0.579182 1.73012e-10 Force max component initial, final = 0.495248 1.67234e-10 Final line search alpha, max atom move = 1 1.67234e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89691 | 0.89691 | 0.89691 | 0.0 | 90.83 Neigh | 0.021341 | 0.021341 | 0.021341 | 0.0 | 2.16 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 1.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.05 Other | | 0.05457 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 179464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179464 -521.06402 -521.06402 -352.36957 -730.23728 -326.11773 -0.75370075 -521.06402 0 179500 -521.06464 -521.06464 -7.4424715 -11.603353 -4.8382989 -5.8857626 -521.06464 0 179600 -521.06464 -521.06464 0.57899133 1.7035047 1.5309539 -1.4974846 -521.06464 0 179700 -521.06464 -521.06464 0.06443098 0.012846262 0.19999627 -0.019549595 -521.06464 0 179800 -521.06464 -521.06464 0.15155005 -0.18064966 0.19824125 0.43705855 -521.06464 0 179900 -521.06464 -521.06464 4.3005572e-05 0.00020793121 -8.1777421e-05 2.8629224e-06 -521.06464 0 180000 -521.06464 -521.06464 8.6049456e-07 1.0313936e-06 -3.3075679e-06 4.8576579e-06 -521.06464 0 180069 -521.06464 -521.06464 -3.3277483e-08 -8.3083032e-08 -1.0778898e-08 -5.9705178e-09 -521.06464 0 Loop time of 1.08024 on 1 procs for 605 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 = -521.06401857 -521.064640078 -521.064640078 Force two-norm initial, final = 0.610683 8.91121e-11 Force max component initial, final = 0.546442 6.21788e-11 Final line search alpha, max atom move = 1 6.21788e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97078 | 0.97078 | 0.97078 | 0.0 | 89.87 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.00 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 1.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.07779 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180069 -521.03311 -521.03311 -328.04106 -631.70601 -330.32313 -22.094053 -521.03311 0 180100 -521.03345 -521.03345 9.2934053 3.1902689 9.1292081 15.560739 -521.03345 0 180200 -521.03346 -521.03346 -0.27504007 -1.9087169 0.67228737 0.41130936 -521.03346 0 180300 -521.03346 -521.03346 0.57241741 -0.39345175 -0.0057887924 2.1164928 -521.03346 0 180400 -521.03346 -521.03346 0.99652536 0.53126679 0.94912128 1.509188 -521.03346 0 180500 -521.03346 -521.03346 -0.0097094237 -0.12350801 0.087839281 0.0065404575 -521.03346 0 180600 -521.03346 -521.03346 0.0011607961 0.0014507014 0.0010637144 0.00096797249 -521.03346 0 180700 -521.03346 -521.03346 1.762244e-06 -5.6985043e-08 -9.538561e-06 1.4882278e-05 -521.03346 0 180775 -521.03346 -521.03346 -5.6733305e-08 -5.5503683e-08 -5.7962937e-08 -5.6733296e-08 -521.03346 0 Loop time of 1.08822 on 1 procs for 706 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 = -521.033110925 -521.033455601 -521.033455601 Force two-norm initial, final = 0.541342 9.27225e-11 Force max component initial, final = 0.472694 4.33713e-11 Final line search alpha, max atom move = 1 4.33713e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92567 | 0.92567 | 0.92567 | 0.0 | 85.06 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 1.07 Comm | 0.04157 | 0.04157 | 0.04157 | 0.0 | 3.82 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1084 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 180775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180775 -521.00828 -521.00828 -203.71351 -399.90898 -302.80074 91.5692 -521.00828 0 180800 -521.00848 -521.00848 -0.29574694 -31.571781 50.01683 -19.332289 -521.00848 0 180900 -521.0085 -521.0085 -0.11652792 -0.40173539 -0.70325749 0.75540911 -521.0085 0 181000 -521.0085 -521.0085 -0.60265086 -2.0116914 0.10368404 0.10005484 -521.0085 0 181100 -521.0085 -521.0085 0.14078061 0.63995091 0.067043823 -0.28465289 -521.0085 0 181200 -521.0085 -521.0085 0.0642774 0.035704452 0.20034449 -0.043216738 -521.0085 0 181300 -521.0085 -521.0085 0.082854218 0.072053001 0.13651422 0.039995432 -521.0085 0 181400 -521.0085 -521.0085 0.039257991 -0.019348234 0.13247084 0.0046513627 -521.0085 0 181500 -521.0085 -521.0085 0.041822939 0.037640241 0.053820339 0.034008237 -521.0085 0 181600 -521.0085 -521.0085 -4.9054411e-06 -3.7834104e-05 8.9213678e-05 -6.6095897e-05 -521.0085 0 181700 -521.0085 -521.0085 2.0361393e-06 1.6993195e-06 2.2956687e-06 2.1134298e-06 -521.0085 0 181726 -521.0085 -521.0085 3.9615005e-08 6.813259e-08 4.2942355e-08 7.7700701e-09 -521.0085 0 Loop time of 1.03866 on 1 procs for 951 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 = -521.008283588 -521.00849681 -521.00849681 Force two-norm initial, final = 0.386896 8.32917e-11 Force max component initial, final = 0.299232 5.09835e-11 Final line search alpha, max atom move = 1 5.09835e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90609 | 0.90609 | 0.90609 | 0.0 | 87.24 Neigh | 0.015616 | 0.015616 | 0.015616 | 0.0 | 1.50 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 2.72 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.09 Other | | 0.08758 | | | 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 = 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 : 181726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181726 -520.99267 -520.99267 0.011767449 -43.346077 -228.78953 272.17091 -520.99267 0 181800 -520.99287 -520.99287 -1.6535089 -1.9227385 -2.2779625 -0.7598257 -520.99287 0 181900 -520.99288 -520.99288 0.62703314 1.2501568 0.87107451 -0.24013187 -520.99288 0 182000 -520.99288 -520.99288 0.45570419 0.99158749 0.2858369 0.089688178 -520.99288 0 182100 -520.99288 -520.99288 0.82196 -0.17643863 0.99053934 1.6517793 -520.99288 0 182200 -520.99288 -520.99288 0.043266047 0.43888202 0.087866118 -0.39694999 -520.99288 0 182300 -520.99288 -520.99288 -0.0093414194 0.015120817 -0.068969305 0.02582423 -520.99288 0 182400 -520.99288 -520.99288 -0.0047252668 0.078794186 -0.00074620709 -0.092223779 -520.99288 0 182500 -520.99288 -520.99288 -6.2994031e-06 -4.5565121e-05 3.1536858e-05 -4.8699465e-06 -520.99288 0 182517 -520.99288 -520.99288 0.00016041851 -0.00067799086 3.2603462e-05 0.0011266429 -520.99288 0 Loop time of 1.39488 on 1 procs for 791 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 = -520.992674691 -520.992875596 -520.992875596 Force two-norm initial, final = 0.271944 9.85434e-07 Force max component initial, final = 0.20365 8.42939e-07 Final line search alpha, max atom move = 1 8.42939e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 86.56 Neigh | 0.026215 | 0.026215 | 0.026215 | 0.0 | 1.88 Comm | 0.042008 | 0.042008 | 0.042008 | 0.0 | 3.01 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1183 | | | 8.48 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 = 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 : 182517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182517 -520.98846 -520.98846 206.25132 351.28865 -120.65434 388.11965 -520.98846 0 182600 -520.98866 -520.98866 -18.534569 -13.408648 -8.3440933 -33.850967 -520.98866 0 182700 -520.98867 -520.98867 0.036192731 -0.033833498 0.055112038 0.087299654 -520.98867 0 182800 -520.98867 -520.98867 -0.015640923 -0.049668347 0.029364978 -0.026619399 -520.98867 0 182900 -520.98867 -520.98867 -0.0094490279 -0.0038237646 -0.012663045 -0.011860274 -520.98867 0 183000 -520.98867 -520.98867 -1.310712e-05 0.00043245165 -0.00023912088 -0.00023265213 -520.98867 0 183100 -520.98867 -520.98867 1.0611566e-05 9.518243e-06 1.1488082e-05 1.0828373e-05 -520.98867 0 183200 -520.98867 -520.98867 -1.635252e-08 1.2544556e-08 -9.047861e-08 2.8876494e-08 -520.98867 0 183214 -520.98867 -520.98867 -2.9426396e-10 1.7153751e-09 2.8994048e-08 -3.1592215e-08 -520.98867 0 Loop time of 1.02334 on 1 procs for 697 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 = -520.988458005 -520.988665971 -520.988665971 Force two-norm initial, final = 0.403558 3.25488e-11 Force max component initial, final = 0.290421 2.36395e-11 Final line search alpha, max atom move = 1 2.36395e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8426 | 0.8426 | 0.8426 | 0.0 | 82.34 Neigh | 0.057926 | 0.057926 | 0.057926 | 0.0 | 5.66 Comm | 0.034107 | 0.034107 | 0.034107 | 0.0 | 3.33 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.08787 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 183214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183214 -520.99648 -520.99648 309.32883 632.87846 -21.665706 316.77375 -520.99648 0 183300 -520.99661 -520.99661 -0.11170617 0.63957762 -9.3561317 8.3814355 -520.99661 0 183400 -520.99661 -520.99661 -0.5599281 -0.21261871 -0.78828512 -0.67888046 -520.99661 0 183500 -520.99661 -520.99661 -0.19270379 -0.15310648 -0.23750138 -0.1875035 -520.99661 0 183600 -520.99661 -520.99661 0.14323236 1.3295057 -0.21939157 -0.68041708 -520.99661 0 183700 -520.99661 -520.99661 -0.00058538337 -0.00058272675 -0.00066155753 -0.00051186583 -520.99661 0 183800 -520.99661 -520.99661 -4.531087e-06 2.4072659e-06 -9.8006644e-06 -6.1998625e-06 -520.99661 0 183900 -520.99661 -520.99661 -1.4664142e-06 -1.5240618e-06 -7.3805636e-06 4.5053828e-06 -520.99661 0 183988 -520.99661 -520.99661 2.6065002e-08 2.8628897e-08 4.0546434e-08 9.0196756e-09 -520.99661 0 Loop time of 0.93121 on 1 procs for 774 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 = -520.996478286 -520.99661295 -520.99661295 Force two-norm initial, final = 0.530636 3.98652e-11 Force max component initial, final = 0.473613 3.03487e-11 Final line search alpha, max atom move = 1 3.03487e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79943 | 0.79943 | 0.79943 | 0.0 | 85.85 Neigh | 0.022743 | 0.022743 | 0.022743 | 0.0 | 2.44 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 2.73 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.08269 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 183988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183988 -521.01604 -521.01604 265.25879 712.4287 28.783917 54.563755 -521.01604 0 184000 -521.01618 -521.01618 -3.6905761 -3.7869651 -3.7785083 -3.5062549 -521.01618 0 184100 -521.01619 -521.01619 0.46155084 -0.012352108 -0.8229006 2.2199052 -521.01619 0 184200 -521.01619 -521.01619 0.027494282 0.10717131 0.073557348 -0.098245809 -521.01619 0 184300 -521.01619 -521.01619 3.6057638e-06 1.5169499e-06 1.1929602e-05 -2.6292607e-06 -521.01619 0 184400 -521.01619 -521.01619 1.332968e-08 2.6203944e-08 2.3258331e-08 -9.4732349e-09 -521.01619 0 184421 -521.01619 -521.01619 -4.4657774e-08 -4.6183784e-08 -4.7993965e-08 -3.9795574e-08 -521.01619 0 Loop time of 0.489337 on 1 procs for 433 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 = -521.01603532 -521.016188468 -521.016188468 Force two-norm initial, final = 0.537319 7.76888e-11 Force max component initial, final = 0.533198 3.5924e-11 Final line search alpha, max atom move = 1 3.5924e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 86.62 Neigh | 0.0066247 | 0.0066247 | 0.0066247 | 0.0 | 1.35 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 2.85 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.10 Other | | 0.04431 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 184421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184421 -521.0456 -521.0456 134.8123 650.52474 33.753111 -279.84094 -521.0456 0 184500 -521.04613 -521.04613 -27.000905 -5.7361616 -25.725032 -49.541523 -521.04613 0 184600 -521.04614 -521.04614 1.071506 1.1148939 0.35398199 1.7456423 -521.04614 0 184700 -521.04614 -521.04614 0.81240167 0.47119187 1.3035317 0.66248149 -521.04614 0 184800 -521.04614 -521.04614 -0.097455071 -0.14872758 -0.18832653 0.044688889 -521.04614 0 184900 -521.04614 -521.04614 -0.1397295 -0.21680257 0.016886673 -0.21927259 -521.04614 0 185000 -521.04614 -521.04614 -0.28385063 -0.20377876 -0.63954183 -0.008231309 -521.04614 0 185100 -521.04614 -521.04614 -0.14458679 -0.069981443 -0.11150469 -0.25227423 -521.04614 0 185200 -521.04614 -521.04614 0.028459744 0.020050467 0.0038552369 0.061473528 -521.04614 0 185300 -521.04614 -521.04614 8.3915776e-05 9.3307858e-05 5.9808014e-05 9.8631457e-05 -521.04614 0 185400 -521.04614 -521.04614 5.1649654e-09 1.6690171e-08 1.2412646e-08 -1.3607921e-08 -521.04614 0 185403 -521.04614 -521.04614 -1.4770653e-08 -1.1542875e-09 -5.6381362e-08 1.3223692e-08 -521.04614 0 Loop time of 1.24388 on 1 procs for 982 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 = -521.04559689 -521.046140189 -521.046140189 Force two-norm initial, final = 0.538124 6.08578e-11 Force max component initial, final = 0.486891 4.21999e-11 Final line search alpha, max atom move = 1 4.21999e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1015 | 1.1015 | 1.1015 | 0.0 | 88.55 Neigh | 0.011792 | 0.011792 | 0.011792 | 0.0 | 0.95 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 2.46 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.08 Other | | 0.09879 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 185403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185403 -521.08414 -521.08414 14.895298 574.80315 30.073073 -560.19033 -521.08414 0 185500 -521.08539 -521.08539 -0.6790629 5.2184089 -2.0572977 -5.1982999 -521.08539 0 185600 -521.08539 -521.08539 -0.23978495 -0.32967898 -0.014411319 -0.37526454 -521.08539 0 185700 -521.08539 -521.08539 -0.093962848 -0.088071761 -0.12379998 -0.070016803 -521.08539 0 185800 -521.08539 -521.08539 -0.005779036 -0.0067458269 -0.0058931862 -0.0046980949 -521.08539 0 185900 -521.08539 -521.08539 5.0443706e-06 5.1205766e-06 4.805324e-06 5.2072112e-06 -521.08539 0 185923 -521.08539 -521.08539 9.3999082e-08 7.4913335e-08 1.0236931e-07 1.047146e-07 -521.08539 0 Loop time of 0.745396 on 1 procs for 520 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 = -521.084136713 -521.085389257 -521.085389257 Force two-norm initial, final = 0.615577 1.53133e-10 Force max component initial, final = 0.430205 7.83838e-11 Final line search alpha, max atom move = 1 7.83838e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59019 | 0.59019 | 0.59019 | 0.0 | 79.18 Neigh | 0.08513 | 0.08513 | 0.08513 | 0.0 | 11.42 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 2.46 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.07 Other | | 0.0511 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 185923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185923 -521.13084 -521.13084 -76.930437 493.95861 32.03357 -756.78349 -521.13084 0 186000 -521.13289 -521.13289 -61.560325 -33.55446 -101.18242 -49.944097 -521.13289 0 186100 -521.13293 -521.13293 -10.960789 -10.046583 -10.396324 -12.439459 -521.13293 0 186200 -521.13293 -521.13293 0.19845077 0.10983077 0.22452912 0.26099241 -521.13293 0 186300 -521.13293 -521.13293 0.023084705 -0.058362177 -0.2177646 0.34538089 -521.13293 0 186400 -521.13293 -521.13293 0.17346451 0.025356089 0.24179755 0.25323988 -521.13293 0 186500 -521.13293 -521.13293 0.017999999 0.062604642 0.02354275 -0.032147395 -521.13293 0 186600 -521.13293 -521.13293 0.45117924 0.39087053 0.44014711 0.52252009 -521.13293 0 186700 -521.13293 -521.13293 0.016903632 0.017797513 0.0073993677 0.025514016 -521.13293 0 186742 -521.13293 -521.13293 0.004385689 0.0051475845 0.0047491232 0.0032603593 -521.13293 0 Loop time of 0.987382 on 1 procs for 819 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 = -521.130840134 -521.132932688 -521.132932688 Force two-norm initial, final = 0.698344 6.21916e-06 Force max component initial, final = 0.566355 3.85117e-06 Final line search alpha, max atom move = 1 3.85117e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82574 | 0.82574 | 0.82574 | 0.0 | 83.63 Neigh | 0.051195 | 0.051195 | 0.051195 | 0.0 | 5.18 Comm | 0.028717 | 0.028717 | 0.028717 | 0.0 | 2.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.08072 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 186742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186742 -521.18373 -521.18373 -184.64453 329.8081 24.262647 -908.00434 -521.18373 0 186800 -521.18672 -521.18672 43.164678 11.442372 107.87818 10.173484 -521.18672 0 186900 -521.18679 -521.18679 0.4968535 0.63909756 0.35189548 0.49956747 -521.18679 0 187000 -521.18679 -521.18679 -0.41275325 -0.99566736 -0.030693018 -0.21189936 -521.18679 0 187100 -521.18679 -521.18679 -0.025362843 -0.020863294 -0.068519325 0.013294091 -521.18679 0 187200 -521.18679 -521.18679 -0.006408453 -0.025662046 0.0067232583 -0.00028657082 -521.18679 0 187216 -521.18679 -521.18679 -0.075207385 -0.071380523 -0.094515354 -0.059726276 -521.18679 0 Loop time of 0.71401 on 1 procs for 474 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 = -521.18373368 -521.18679396 -521.18679396 Force two-norm initial, final = 0.753439 0.000101971 Force max component initial, final = 0.679435 7.07109e-05 Final line search alpha, max atom move = 1 7.07109e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59911 | 0.59911 | 0.59911 | 0.0 | 83.91 Neigh | 0.039823 | 0.039823 | 0.039823 | 0.0 | 5.58 Comm | 0.021592 | 0.021592 | 0.021592 | 0.0 | 3.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.05294 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 187216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187216 -521.23954 -521.23954 -325.80491 77.01817 -2.1826207 -1052.2503 -521.23954 0 187300 -521.24373 -521.24373 8.5684953 9.7548522 10.466723 5.4839113 -521.24373 0 187400 -521.24374 -521.24374 4.4442831 3.4357837 3.9142753 5.9827904 -521.24374 0 187500 -521.24374 -521.24374 0.0086034171 0.012390837 0.0018022609 0.011617153 -521.24374 0 187522 -521.24374 -521.24374 -0.048727718 -0.027528963 -0.072579903 -0.046074288 -521.24374 0 Loop time of 0.702324 on 1 procs for 306 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 = -521.239535372 -521.2437417 -521.2437417 Force two-norm initial, final = 0.82808 7.24509e-05 Force max component initial, final = 0.787236 5.42872e-05 Final line search alpha, max atom move = 1 5.42872e-05 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58767 | 0.58767 | 0.58767 | 0.0 | 83.68 Neigh | 0.057838 | 0.057838 | 0.057838 | 0.0 | 8.24 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 3.82 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.04 Other | | 0.02958 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 187522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187522 -521.29472 -521.29472 -474.70449 -182.85001 -44.805474 -1196.458 -521.29472 0 187600 -521.30011 -521.30011 46.527846 67.784717 71.135913 0.66290863 -521.30011 0 187700 -521.30014 -521.30014 0.12482144 0.17219123 0.1582471 0.04402599 -521.30014 0 187800 -521.30014 -521.30014 -0.042242365 -0.039673139 -0.052292483 -0.034761474 -521.30014 0 187900 -521.30014 -521.30014 0.00070209393 0.0018546209 0.0005178715 -0.00026621062 -521.30014 0 188000 -521.30014 -521.30014 7.2765937e-09 -5.0856701e-08 3.4317766e-08 3.8368717e-08 -521.30014 0 188027 -521.30014 -521.30014 7.7183518e-09 -3.9191037e-08 -5.311552e-09 6.7657645e-08 -521.30014 0 Loop time of 0.544536 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294718504 -521.30014309 -521.30014309 Force two-norm initial, final = 0.949248 7.72577e-11 Force max component initial, final = 0.894929 5.06112e-11 Final line search alpha, max atom move = 1 5.06112e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44458 | 0.44458 | 0.44458 | 0.0 | 81.64 Neigh | 0.037469 | 0.037469 | 0.037469 | 0.0 | 6.88 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.08 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04512 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 188027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188027 -521.34653 -521.34653 -572.29206 -317.05373 -89.498209 -1310.3242 -521.34653 0 188100 -521.35275 -521.35275 54.803479 78.350399 5.4714205 80.588618 -521.35275 0 188200 -521.35288 -521.35288 1.3405051 0.22515258 0.40541228 3.3909503 -521.35288 0 188300 -521.35288 -521.35288 1.4139861 2.1342807 0.24097285 1.8667047 -521.35288 0 188400 -521.35288 -521.35288 7.8286639 10.556445 8.4641758 4.465371 -521.35288 0 188500 -521.35288 -521.35288 0.00096988066 0.0016089593 -0.0011382404 0.0024389231 -521.35288 0 188600 -521.35288 -521.35288 1.9610986e-05 1.7595096e-05 1.6520412e-05 2.4717451e-05 -521.35288 0 188700 -521.35288 -521.35288 -2.1230525e-07 -1.7841076e-07 -2.4001932e-07 -2.1848567e-07 -521.35288 0 188713 -521.35288 -521.35288 5.9222942e-09 -2.7618377e-09 2.1556836e-08 -1.0281156e-09 -521.35288 0 Loop time of 0.734895 on 1 procs for 686 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 = -521.346527952 -521.352883457 -521.352883457 Force two-norm initial, final = 1.05482 2.20288e-11 Force max component initial, final = 0.979838 1.61142e-11 Final line search alpha, max atom move = 1 1.61142e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60385 | 0.60385 | 0.60385 | 0.0 | 82.17 Neigh | 0.048394 | 0.048394 | 0.048394 | 0.0 | 6.59 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 2.89 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.06065 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 188713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188713 -521.39367 -521.39367 -588.16811 -262.46935 -118.5408 -1383.4942 -521.39367 0 188800 -521.40036 -521.40036 -93.23684 -82.265367 -53.671107 -143.77405 -521.40036 0 188900 -521.40039 -521.40039 -3.3007549 -0.85662408 -2.0106765 -7.0349643 -521.40039 0 189000 -521.40039 -521.40039 -0.078000717 -0.066752837 -0.065102336 -0.10214698 -521.40039 0 189010 -521.40039 -521.40039 -0.044523344 -0.084999295 -0.051624021 0.0030532841 -521.40039 0 Loop time of 0.390733 on 1 procs for 297 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 = -521.39366906 -521.400387532 -521.400387532 Force two-norm initial, final = 1.09934 7.46563e-05 Force max component initial, final = 1.03424 6.35178e-05 Final line search alpha, max atom move = 1 6.35178e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 76.93 Neigh | 0.051378 | 0.051378 | 0.051378 | 0.0 | 13.15 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 2.97 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.07 Other | | 0.02679 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 189010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189010 -521.43708 -521.43708 -614.95488 -231.35739 -128.66638 -1484.8409 -521.43708 0 189100 -521.44375 -521.44375 16.602746 -1.5309751 53.542566 -2.2033532 -521.44375 0 189200 -521.44397 -521.44397 -1.5727139 -5.8691931 9.2263737 -8.0753224 -521.44397 0 189300 -521.44397 -521.44397 0.82348514 1.0372282 0.86259018 0.5706371 -521.44397 0 189400 -521.44397 -521.44397 0.22816917 0.92057154 0.53258894 -0.76865296 -521.44397 0 189500 -521.44397 -521.44397 0.5569104 0.58509207 0.16762964 0.91800947 -521.44397 0 189600 -521.44397 -521.44397 0.72643955 0.84373851 0.71180711 0.62377303 -521.44397 0 189700 -521.44397 -521.44397 0.29127377 0.16879309 0.33533955 0.36968867 -521.44397 0 189800 -521.44397 -521.44397 0.15922681 0.097865683 0.12936237 0.25045239 -521.44397 0 189900 -521.44397 -521.44397 0.081302653 0.047535557 0.1207772 0.075595204 -521.44397 0 190000 -521.44397 -521.44397 0.10463902 -0.021571394 0.22988065 0.1056078 -521.44397 0 190100 -521.44397 -521.44397 -0.091194908 -0.19744942 0.020123616 -0.096258919 -521.44397 0 190200 -521.44397 -521.44397 0.00036583591 0.0087258086 -0.0045157042 -0.0031125966 -521.44397 0 190300 -521.44397 -521.44397 0.03758805 0.044073032 0.035196986 0.033494133 -521.44397 0 190400 -521.44397 -521.44397 0.0014182182 -0.0014463718 0.0037552876 0.001945739 -521.44397 0 190500 -521.44397 -521.44397 -2.4694663e-08 -3.3000255e-06 1.0050802e-05 -6.8248609e-06 -521.44397 0 190586 -521.44397 -521.44397 1.6825264e-08 1.4356439e-08 1.6735488e-08 1.9383865e-08 -521.44397 0 Loop time of 1.91799 on 1 procs for 1576 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.437080572 -521.443974951 -521.443974951 Force two-norm initial, final = 1.16503 2.35975e-11 Force max component initial, final = 1.10965 1.4488e-11 Final line search alpha, max atom move = 1 1.4488e-11 Iterations, force evaluations = 1576 3152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 85.97 Neigh | 0.055951 | 0.055951 | 0.055951 | 0.0 | 2.92 Comm | 0.049506 | 0.049506 | 0.049506 | 0.0 | 2.58 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.08 Other | | 0.1617 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190586 -521.48121 -521.48121 -794.14217 -584.36035 -125.66628 -1672.3999 -521.48121 0 190600 -521.48644 -521.48644 192.61725 55.395538 314.142 208.31421 -521.48644 0 190700 -521.48858 -521.48858 -2.7107391 -6.8752673 2.0496906 -3.3066407 -521.48858 0 190800 -521.48864 -521.48864 1.537059 1.5275177 1.69028 1.3933792 -521.48864 0 190900 -521.48864 -521.48864 -0.0047308993 -0.026120144 -0.14969181 0.16161925 -521.48864 0 191000 -521.48864 -521.48864 -7.0284967e-06 0.00061364515 -0.00038337716 -0.00025135348 -521.48864 0 191100 -521.48864 -521.48864 -9.311935e-09 7.567467e-08 2.9347556e-08 -1.3295803e-07 -521.48864 0 191200 -521.48864 -521.48864 -7.9380904e-08 -1.0853315e-07 -9.5495742e-08 -3.4113819e-08 -521.48864 0 191203 -521.48864 -521.48864 8.9884566e-09 1.6034851e-08 1.5777427e-08 -4.8469085e-09 -521.48864 0 Loop time of 1.0721 on 1 procs for 617 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 = -521.481214652 -521.48864211 -521.48864211 Force two-norm initial, final = 1.35791 2.47102e-11 Force max component initial, final = 1.24939 1.19744e-11 Final line search alpha, max atom move = 1 1.19744e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85668 | 0.85668 | 0.85668 | 0.0 | 79.91 Neigh | 0.092107 | 0.092107 | 0.092107 | 0.0 | 8.59 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 3.39 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.08599 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 106 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 : 191203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191203 -521.53239 -521.53239 -1034.0186 -1220.3397 -95.959508 -1785.7567 -521.53239 0 191300 -521.53961 -521.53961 5.5723637 -61.429041 38.51886 39.627273 -521.53961 0 191400 -521.53964 -521.53964 1.3851504 0.74517007 -1.7479907 5.1582718 -521.53964 0 191500 -521.53964 -521.53964 -0.10899934 -0.080492438 -0.098457313 -0.14804826 -521.53964 0 191600 -521.53964 -521.53964 0.029551736 0.060034979 -0.016909575 0.045529805 -521.53964 0 191700 -521.53964 -521.53964 -3.3275808e-06 -8.8796286e-05 0.00010215023 -2.3336684e-05 -521.53964 0 191800 -521.53964 -521.53964 -2.5229599e-08 -1.0264552e-07 3.9404483e-08 -1.2447761e-08 -521.53964 0 191840 -521.53964 -521.53964 5.07882e-08 5.6909822e-08 3.392838e-08 6.1526398e-08 -521.53964 0 Loop time of 0.920539 on 1 procs for 637 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 = -521.532393042 -521.53963994 -521.53963994 Force two-norm initial, final = 1.6403 7.26154e-11 Force max component initial, final = 1.33353 4.59471e-11 Final line search alpha, max atom move = 1 4.59471e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75076 | 0.75076 | 0.75076 | 0.0 | 81.56 Neigh | 0.065286 | 0.065286 | 0.065286 | 0.0 | 7.09 Comm | 0.027006 | 0.027006 | 0.027006 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.09 Other | | 0.07654 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 108 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 : 191840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191840 -521.58893 -521.58893 -975.53251 -1441.0346 -4.8437996 -1480.7192 -521.58893 0 191900 -521.59337 -521.59337 13.503086 58.33463 -22.474809 4.6494359 -521.59337 0 192000 -521.59341 -521.59341 -4.4634174 -12.953916 -5.8997439 5.4634081 -521.59341 0 192100 -521.59342 -521.59342 0.17752307 0.17539704 0.3261403 0.03103188 -521.59342 0 192200 -521.59342 -521.59342 0.052443484 -0.40174216 0.74212356 -0.18305095 -521.59342 0 192300 -521.59342 -521.59342 -4.307926e-05 0.00041534145 -0.0012803062 0.000735727 -521.59342 0 192400 -521.59342 -521.59342 3.0294103e-07 -4.1923864e-07 6.3442842e-07 6.9363332e-07 -521.59342 0 192440 -521.59342 -521.59342 7.5645429e-08 1.082898e-07 6.7809791e-08 5.0836695e-08 -521.59342 0 Loop time of 0.941526 on 1 procs for 600 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 = -521.588932619 -521.593417312 -521.593417312 Force two-norm initial, final = 1.55774 1.05056e-10 Force max component initial, final = 1.10522 8.08192e-11 Final line search alpha, max atom move = 1 8.08192e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80027 | 0.80027 | 0.80027 | 0.0 | 85.00 Neigh | 0.045235 | 0.045235 | 0.045235 | 0.0 | 4.80 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 2.36 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.07306 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 83 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 : 192440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192440 -521.63403 -521.63403 -473.76465 -887.28562 161.72096 -695.7293 -521.63403 0 192500 -521.63508 -521.63508 19.959048 37.977841 -1.6022272 23.501529 -521.63508 0 192600 -521.63511 -521.63511 -3.1545035 -4.5856087 -4.7946872 -0.08321442 -521.63511 0 192700 -521.63511 -521.63511 -2.7272557 -3.3955294 -2.5269463 -2.2592914 -521.63511 0 192800 -521.63511 -521.63511 -0.11390076 0.073934003 -0.24116172 -0.17447456 -521.63511 0 192900 -521.63511 -521.63511 0.00035709694 -0.00059391909 0.0013615074 0.00030370248 -521.63511 0 193000 -521.63511 -521.63511 1.6936164e-06 1.773686e-06 1.652084e-06 1.6550792e-06 -521.63511 0 193100 -521.63511 -521.63511 1.7054528e-08 -4.80732e-09 -7.3766469e-10 5.6708568e-08 -521.63511 0 193176 -521.63511 -521.63511 2.0393129e-08 -6.438028e-08 7.6669828e-08 4.8889839e-08 -521.63511 0 Loop time of 1.25443 on 1 procs for 736 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.634026115 -521.635113357 -521.635113357 Force two-norm initial, final = 0.856605 8.3893e-11 Force max component initial, final = 0.662025 5.71858e-11 Final line search alpha, max atom move = 1 5.71858e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 88.80 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 2.41 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 3.15 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.06981 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 193176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193176 -521.65038 -521.65038 178.70408 -32.782865 350.33495 218.56016 -521.65038 0 193200 -521.65066 -521.65066 -1.9811979 19.726732 32.423424 -58.09375 -521.65066 0 193300 -521.65069 -521.65069 -1.0727645 -1.2637664 -1.6972294 -0.25729764 -521.65069 0 193400 -521.6507 -521.6507 1.3278607 1.5150743 1.3788732 1.0896344 -521.6507 0 193500 -521.6507 -521.6507 0.053350151 0.062348242 0.068009203 0.029693008 -521.6507 0 193600 -521.6507 -521.6507 3.4524827e-06 -0.00022649079 -0.00096108604 0.0011979343 -521.6507 0 193700 -521.6507 -521.6507 3.4730546e-07 -5.6322214e-06 5.6946926e-06 9.7944514e-07 -521.6507 0 193796 -521.6507 -521.6507 -4.825061e-09 -4.2669875e-09 -9.3766383e-09 -8.3155718e-10 -521.6507 0 Loop time of 0.781047 on 1 procs for 620 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 = -521.650383691 -521.650699375 -521.650699375 Force two-norm initial, final = 0.316026 8.40643e-12 Force max component initial, final = 0.26135 6.99478e-12 Final line search alpha, max atom move = 1 6.99478e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64602 | 0.64602 | 0.64602 | 0.0 | 82.71 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 3.48 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 2.70 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.08591 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 193796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193796 -521.59591 -521.59591 825.19142 388.88007 784.15713 1302.5371 -521.59591 0 193800 -521.59621 -521.59621 -191.90736 -818.1649 -160.1747 402.61751 -521.59621 0 193900 -521.5989 -521.5989 8.4202948 12.771536 7.4785284 5.0108203 -521.5989 0 194000 -521.59892 -521.59892 0.69807731 2.4355416 -0.35154533 0.010235673 -521.59892 0 194100 -521.59892 -521.59892 2.0582044 1.6152368 2.8575613 1.701815 -521.59892 0 194200 -521.59892 -521.59892 -0.43077396 -0.52161657 -0.66894259 -0.10176272 -521.59892 0 194300 -521.59892 -521.59892 0.0051530429 -0.011673297 -0.0055138818 0.032646307 -521.59892 0 194366 -521.59892 -521.59892 0.023013908 0.032418528 0.034106444 0.0025167527 -521.59892 0 Loop time of 0.902538 on 1 procs for 570 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.595911938 -521.59891893 -521.59891893 Force two-norm initial, final = 1.18778 3.53094e-05 Force max component initial, final = 0.971751 2.54497e-05 Final line search alpha, max atom move = 1 2.54497e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74868 | 0.74868 | 0.74868 | 0.0 | 82.95 Neigh | 0.064834 | 0.064834 | 0.064834 | 0.0 | 7.18 Comm | 0.024169 | 0.024169 | 0.024169 | 0.0 | 2.68 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.07 Other | | 0.06408 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194366 -521.59008 -521.59008 600.03978 461.55622 401.8173 936.74583 -521.59008 0 194400 -521.59186 -521.59186 -7.9428368 22.232375 41.93581 -87.996695 -521.59186 0 194500 -521.59196 -521.59196 6.8262987 6.4863214 6.4872255 7.5053491 -521.59196 0 194600 -521.59196 -521.59196 0.38108479 0.39964865 0.39696449 0.34664122 -521.59196 0 194700 -521.59196 -521.59196 0.001020567 -0.0030587993 0.0037019193 0.002418581 -521.59196 0 194724 -521.59196 -521.59196 0.007023999 0.007543929 0.0071040669 0.0064240012 -521.59196 0 Loop time of 0.554912 on 1 procs for 358 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 = -521.590078926 -521.59196164 -521.59196164 Force two-norm initial, final = 0.851642 9.11471e-06 Force max component initial, final = 0.699058 5.63099e-06 Final line search alpha, max atom move = 1 5.63099e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40259 | 0.40259 | 0.40259 | 0.0 | 72.55 Neigh | 0.059021 | 0.059021 | 0.059021 | 0.0 | 10.64 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 3.25 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.07 Other | | 0.0748 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 109 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 : 194724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194724 -521.5622 -521.5622 721.48633 601.50598 318.27034 1244.6827 -521.5622 0 194800 -521.56519 -521.56519 8.2203392 10.582251 7.2287678 6.8499984 -521.56519 0 194900 -521.56521 -521.56521 2.8083634 4.8399478 5.6181992 -2.0330567 -521.56521 0 195000 -521.56521 -521.56521 2.266321 2.968868 4.8623581 -1.0322632 -521.56521 0 195100 -521.56522 -521.56522 0.10970453 0.12686625 0.10071933 0.10152802 -521.56522 0 195200 -521.56522 -521.56522 -0.39904684 -0.27766816 -0.49038346 -0.42908891 -521.56522 0 195300 -521.56522 -521.56522 -0.037069171 -0.028496744 -0.10218751 0.019476738 -521.56522 0 195400 -521.56522 -521.56522 -0.005738569 -0.020327781 -0.0074117352 0.010523809 -521.56522 0 195500 -521.56522 -521.56522 7.6156964e-07 6.1452037e-07 9.2418282e-07 7.4600573e-07 -521.56522 0 195579 -521.56522 -521.56522 5.7408729e-09 2.0749874e-08 -1.6254375e-09 -1.9018179e-09 -521.56522 0 Loop time of 1.17848 on 1 procs for 855 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 = -521.56220289 -521.565215258 -521.565215258 Force two-norm initial, final = 1.07934 1.73764e-11 Force max component initial, final = 0.929056 1.54918e-11 Final line search alpha, max atom move = 1 1.54918e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 86.01 Neigh | 0.033982 | 0.033982 | 0.033982 | 0.0 | 2.88 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 2.43 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.08 Other | | 0.1011 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 195579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195579 -521.52039 -521.52039 697.97243 538.55054 207.32464 1348.0421 -521.52039 0 195600 -521.52336 -521.52336 -35.84317 -40.367762 -43.783522 -23.378226 -521.52336 0 195700 -521.52377 -521.52377 -6.9611642 -6.5260347 -6.3557206 -8.0017372 -521.52377 0 195800 -521.52377 -521.52377 0.79237136 0.92691601 0.024697315 1.4255008 -521.52377 0 195900 -521.52377 -521.52377 -0.12494769 -0.18015344 0.096919835 -0.29160945 -521.52377 0 196000 -521.52377 -521.52377 -0.025681466 0.055541081 0.08360942 -0.2161949 -521.52377 0 196050 -521.52377 -521.52377 0.022925509 0.02698257 0.0089242822 0.032869675 -521.52377 0 Loop time of 0.54023 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.52039085 -521.523770415 -521.523770415 Force two-norm initial, final = 1.11601 4.37546e-05 Force max component initial, final = 1.00646 2.4539e-05 Final line search alpha, max atom move = 1 2.4539e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 80.31 Neigh | 0.044753 | 0.044753 | 0.044753 | 0.0 | 8.28 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.11 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.08 Other | | 0.04426 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196050 -521.47122 -521.47122 670.40218 491.87208 166.45839 1352.8761 -521.47122 0 196100 -521.47444 -521.47444 -47.522588 -54.678615 44.458877 -132.34803 -521.47444 0 196200 -521.47451 -521.47451 0.58334341 1.2533558 0.35994565 0.1367288 -521.47451 0 196300 -521.47451 -521.47451 0.00078142598 0.057169341 0.0053571664 -0.060182229 -521.47451 0 196400 -521.47451 -521.47451 -2.9155166e-07 3.0791154e-05 3.8047673e-06 -3.5470576e-05 -521.47451 0 196465 -521.47451 -521.47451 2.6691449e-07 1.571559e-07 3.5318646e-07 2.904011e-07 -521.47451 0 Loop time of 0.496263 on 1 procs for 415 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 = -521.471215158 -521.474514274 -521.474514274 Force two-norm initial, final = 1.10173 3.61513e-10 Force max component initial, final = 1.01034 2.63862e-10 Final line search alpha, max atom move = 1 2.63862e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40727 | 0.40727 | 0.40727 | 0.0 | 82.07 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 7.86 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 2.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.03547 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 196465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196465 -521.4221 -521.4221 662.4704 519.37425 207.86924 1260.1677 -521.4221 0 196500 -521.42483 -521.42483 -14.394541 -29.573539 12.247594 -25.857678 -521.42483 0 196600 -521.42493 -521.42493 1.7039198 1.676241 1.6861334 1.749385 -521.42493 0 196700 -521.42494 -521.42494 -0.01881155 0.03403047 -0.070683482 -0.019781639 -521.42494 0 196800 -521.42494 -521.42494 0.0040422761 0.0031944756 0.0010425818 0.0078897709 -521.42494 0 196900 -521.42494 -521.42494 5.2700703e-07 4.602672e-07 5.9714942e-07 5.2360447e-07 -521.42494 0 196960 -521.42494 -521.42494 -2.7461554e-08 -1.9251045e-08 -4.3660124e-08 -1.9473493e-08 -521.42494 0 Loop time of 0.521468 on 1 procs for 495 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 = -521.422095539 -521.424935105 -521.424935105 Force two-norm initial, final = 1.0465 4.04872e-11 Force max component initial, final = 0.941349 3.26263e-11 Final line search alpha, max atom move = 1 3.26263e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42192 | 0.42192 | 0.42192 | 0.0 | 80.91 Neigh | 0.041856 | 0.041856 | 0.041856 | 0.0 | 8.03 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.08 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.04113 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 196960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196960 -521.37844 -521.37844 592.29434 506.7339 248.85424 1021.2949 -521.37844 0 197000 -521.38029 -521.38029 -3.7186534 -7.7222146 -0.46664791 -2.9670976 -521.38029 0 197100 -521.38035 -521.38035 -2.9402505 -1.1924232 -0.86849394 -6.7598344 -521.38035 0 197200 -521.38036 -521.38036 -0.69199272 -0.61205829 -0.39252772 -1.0713922 -521.38036 0 197288 -521.38036 -521.38036 -0.013502461 -0.021871815 0.0058063685 -0.024441938 -521.38036 0 Loop time of 0.351108 on 1 procs for 328 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 = -521.378437333 -521.380356095 -521.380356095 Force two-norm initial, final = 0.884642 3.15368e-05 Force max component initial, final = 0.763111 1.82628e-05 Final line search alpha, max atom move = 1 1.82628e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28176 | 0.28176 | 0.28176 | 0.0 | 80.25 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 8.83 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 3.13 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.08 Other | | 0.02705 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 197288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197288 -521.3412 -521.3412 408.68853 346.73153 219.42327 659.91079 -521.3412 0 197300 -521.34188 -521.34188 -204.33211 32.251572 -317.65914 -327.58877 -521.34188 0 197400 -521.34206 -521.34206 -4.0159568 -2.3990703 -4.4217042 -5.2270958 -521.34206 0 197500 -521.34206 -521.34206 0.2582342 0.22912596 0.38015008 0.16542656 -521.34206 0 197600 -521.34206 -521.34206 -0.029240983 0.027067491 0.077366639 -0.19215708 -521.34206 0 197700 -521.34206 -521.34206 0.022915685 0.018806888 0.010133169 0.039806997 -521.34206 0 197800 -521.34206 -521.34206 -1.3424473e-05 -3.8096715e-05 5.1565203e-05 -5.3741909e-05 -521.34206 0 197900 -521.34206 -521.34206 2.3690413e-08 1.902567e-08 2.5408749e-08 2.6636819e-08 -521.34206 0 198000 -521.34206 -521.34206 -3.074334e-09 -2.6346489e-09 -2.0358487e-09 -4.5525045e-09 -521.34206 0 198001 -521.34206 -521.34206 2.1342516e-09 2.5714472e-09 4.2535306e-09 -4.2222287e-10 -521.34206 0 Loop time of 0.930075 on 1 procs for 713 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 = -521.341200725 -521.342058806 -521.342058806 Force two-norm initial, final = 0.589095 5.05185e-12 Force max component initial, final = 0.4932 3.1796e-12 Final line search alpha, max atom move = 1 3.1796e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81693 | 0.81693 | 0.81693 | 0.0 | 87.83 Neigh | 0.02934 | 0.02934 | 0.02934 | 0.0 | 3.15 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.33 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.06137 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 198001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198001 -521.30887 -521.30887 171.64832 85.232724 130.48016 299.23207 -521.30887 0 198100 -521.30906 -521.30906 1.4404491 1.2035214 1.4068094 1.7110166 -521.30906 0 198200 -521.30906 -521.30906 -2.5725379 -0.61264503 -4.0327107 -3.0722581 -521.30906 0 198300 -521.30906 -521.30906 -0.95656602 -0.98522428 -1.5189901 -0.36548368 -521.30906 0 198400 -521.30906 -521.30906 0.063220312 0.31086566 -1.0133116 0.89210687 -521.30906 0 198500 -521.30906 -521.30906 -0.75876348 -1.0605619 -0.7792821 -0.43644644 -521.30906 0 198600 -521.30906 -521.30906 -0.022652572 -0.23334323 -0.13529905 0.30068457 -521.30906 0 198700 -521.30906 -521.30906 -0.11264665 -0.27135161 0.040332549 -0.10692089 -521.30906 0 198800 -521.30906 -521.30906 -0.0071123118 -0.037218071 0.033430661 -0.017549525 -521.30906 0 198900 -521.30906 -521.30906 -1.7194282e-05 0.003406489 -0.0019921431 -0.0014659287 -521.30906 0 199000 -521.30906 -521.30906 0.0010059443 0.0010762515 0.00088789566 0.0010536856 -521.30906 0 199033 -521.30906 -521.30906 0.0016112984 0.0016876846 0.0013164212 0.0018297894 -521.30906 0 Loop time of 1.37252 on 1 procs for 1032 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 = -521.308873553 -521.309056432 -521.309056432 Force two-norm initial, final = 0.255997 2.14671e-06 Force max component initial, final = 0.223674 1.36775e-06 Final line search alpha, max atom move = 1 1.36775e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 88.46 Neigh | 0.020261 | 0.020261 | 0.020261 | 0.0 | 1.48 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 2.18 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.107 | | | 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: 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 = 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 : 199033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199033 -521.2812 -521.2812 -6.5636553 -128.6444 36.223424 72.730008 -521.2812 0 199100 -521.28121 -521.28121 0.62159283 -0.25494498 -0.012205812 2.1319293 -521.28121 0 199200 -521.28121 -521.28121 1.548864 0.83680125 2.185224 1.6245668 -521.28121 0 199300 -521.28121 -521.28121 1.3516853 2.1069363 0.72995419 1.2181655 -521.28121 0 199400 -521.28121 -521.28121 -0.12761908 -0.22899844 -0.1161993 -0.037659498 -521.28121 0 199500 -521.28121 -521.28121 -0.21503057 -0.10694826 -0.261016 -0.27712744 -521.28121 0 199600 -521.28121 -521.28121 -0.091855234 -0.27568775 -0.047126283 0.047248331 -521.28121 0 199700 -521.28121 -521.28121 -0.085713784 -0.27897002 0.015917612 0.0059110567 -521.28121 0 199800 -521.28121 -521.28121 0.00039611996 0.0015505168 -0.0063556679 0.005993511 -521.28121 0 199900 -521.28121 -521.28121 -2.10622e-07 -1.994318e-06 4.9327904e-07 8.69173e-07 -521.28121 0 199976 -521.28121 -521.28121 2.075246e-10 -5.8882694e-09 5.8567493e-09 6.5409383e-10 -521.28121 0 Loop time of 2.09402 on 1 procs for 943 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 = -521.281197351 -521.281213768 -521.281213768 Force two-norm initial, final = 0.114882 1.55941e-11 Force max component initial, final = 0.0961674 4.40194e-12 Final line search alpha, max atom move = 1 4.40194e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8567 | 1.8567 | 1.8567 | 0.0 | 88.67 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.88 Comm | 0.03518 | 0.03518 | 0.03518 | 0.0 | 1.68 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.05 Other | | 0.1825 | | | 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: 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 = 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 : 199976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199976 -521.2604 -521.2604 -55.330994 -181.80068 -15.01877 30.826465 -521.2604 0 200000 -521.2605 -521.2605 -17.508514 -23.47394 -27.725205 -1.326396 -521.2605 0 200100 -521.26051 -521.26051 -0.25258696 -0.47158257 -0.17527306 -0.11090524 -521.26051 0 200200 -521.26051 -521.26051 -0.55770428 -0.55350176 -0.75949546 -0.36011564 -521.26051 0 200300 -521.26051 -521.26051 -0.031853708 0.016734611 -0.029136405 -0.083159329 -521.26051 0 200400 -521.26051 -521.26051 0.0042684041 0.009568252 -0.02222183 0.02545879 -521.26051 0 200500 -521.26051 -521.26051 0.0013108277 -6.5999331e-05 0.012935344 -0.0089368621 -521.26051 0 200600 -521.26051 -521.26051 0.00044421165 0.00043028596 0.00068462741 0.00021772159 -521.26051 0 200700 -521.26051 -521.26051 0.0010731831 0.00098690249 0.0011766871 0.0010559596 -521.26051 0 200798 -521.26051 -521.26051 7.298149e-09 4.709835e-09 8.9887478e-09 8.1958642e-09 -521.26051 0 Loop time of 1.18951 on 1 procs for 822 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 = -521.260402595 -521.260505681 -521.260505681 Force two-norm initial, final = 0.145792 1.66277e-11 Force max component initial, final = 0.135904 6.71918e-12 Final line search alpha, max atom move = 1 6.71918e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 86.47 Neigh | 0.036469 | 0.036469 | 0.036469 | 0.0 | 3.07 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 2.46 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.08 Other | | 0.09404 | | | 7.91 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 = 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 : 200798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200798 -521.24968 -521.24968 21.976716 -58.779779 7.1206127 117.58931 -521.24968 0 200800 -521.24969 -521.24969 24.045112 82.502154 32.961567 -43.328386 -521.24969 0 200900 -521.2499 -521.2499 0.39725309 2.5708455 0.73771773 -2.116804 -521.2499 0 201000 -521.2499 -521.2499 -0.041979181 -0.070494749 -0.34679999 0.2913572 -521.2499 0 201100 -521.2499 -521.2499 0.5564291 1.0011888 0.74394706 -0.075848565 -521.2499 0 201200 -521.2499 -521.2499 -0.080150581 -0.026828414 -0.12276319 -0.090860139 -521.2499 0 201300 -521.2499 -521.2499 0.00055350609 -0.0030619237 0.0043926293 0.00032981265 -521.2499 0 201369 -521.2499 -521.2499 0.0021180386 0.0036437604 0.0012069406 0.0015034147 -521.2499 0 Loop time of 1.00178 on 1 procs for 571 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 = -521.249683483 -521.249900825 -521.249900825 Force two-norm initial, final = 0.120214 3.09197e-06 Force max component initial, final = 0.0879003 2.72384e-06 Final line search alpha, max atom move = 1 2.72384e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87336 | 0.87336 | 0.87336 | 0.0 | 87.18 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 1.15 Comm | 0.032149 | 0.032149 | 0.032149 | 0.0 | 3.21 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.08396 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 201369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201369 -521.25041 -521.25041 137.62211 123.68202 88.799059 200.38524 -521.25041 0 201400 -521.2507 -521.2507 2.1342108 2.4070566 2.03388 1.9616957 -521.2507 0 201500 -521.25071 -521.25071 0.73934777 0.60703659 0.27111552 1.3398912 -521.25071 0 201600 -521.25071 -521.25071 0.53822265 0.58819571 0.99448936 0.031982869 -521.25071 0 201700 -521.25071 -521.25071 0.30426598 0.14016613 0.068065692 0.70456612 -521.25071 0 201800 -521.25071 -521.25071 0.38980555 0.31255848 -0.092689449 0.94954763 -521.25071 0 201900 -521.25071 -521.25071 0.048034676 -0.056238079 0.15274659 0.047595522 -521.25071 0 202000 -521.25071 -521.25071 0.082991297 -0.01549848 0.17386988 0.090602491 -521.25071 0 202100 -521.25071 -521.25071 0.28143533 0.16143819 0.35056982 0.33229798 -521.25071 0 202200 -521.25071 -521.25071 5.2312907e-06 0.00013672859 2.0081509e-05 -0.00014111623 -521.25071 0 202300 -521.25071 -521.25071 -2.3438426e-08 -2.5202017e-08 -9.513479e-09 -3.5599782e-08 -521.25071 0 202307 -521.25071 -521.25071 -3.5986837e-08 -4.1982746e-08 -2.1744599e-08 -4.4233164e-08 -521.25071 0 Loop time of 1.29359 on 1 procs for 938 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 = -521.250405424 -521.250705895 -521.250705895 Force two-norm initial, final = 0.205648 6.10355e-11 Force max component initial, final = 0.149789 3.30643e-11 Final line search alpha, max atom move = 1 3.30643e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 87.53 Neigh | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 0.59 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 3.31 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1097 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 202307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202307 -521.26011 -521.26011 181.66639 202.26532 173.00602 169.72782 -521.26011 0 202400 -521.2605 -521.2605 -1.8784804 -2.1508766 -0.24531243 -3.239252 -521.2605 0 202500 -521.2605 -521.2605 -0.79268863 -0.56896514 -1.1618387 -0.64726205 -521.2605 0 202600 -521.2605 -521.2605 -0.47936092 -0.87562137 -0.27354714 -0.28891424 -521.2605 0 202700 -521.2605 -521.2605 -0.099084537 -0.41458865 -0.43007787 0.54741291 -521.2605 0 202800 -521.2605 -521.2605 -0.001879952 -0.0017757333 -0.0020193641 -0.0018447586 -521.2605 0 202900 -521.2605 -521.2605 6.690035e-07 -2.6258138e-07 8.5806897e-06 -6.3110978e-06 -521.2605 0 203000 -521.2605 -521.2605 2.2836411e-06 2.2190141e-06 1.4583696e-06 3.1735395e-06 -521.2605 0 203081 -521.2605 -521.2605 8.607593e-08 8.6620862e-08 8.3687323e-08 8.7919605e-08 -521.2605 0 Loop time of 1.26154 on 1 procs for 774 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 = -521.260111968 -521.260504477 -521.260504477 Force two-norm initial, final = 0.25345 1.14696e-10 Force max component initial, final = 0.151196 6.57229e-11 Final line search alpha, max atom move = 1 6.57229e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 86.91 Neigh | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 0.57 Comm | 0.02459 | 0.02459 | 0.02459 | 0.0 | 1.95 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.1323 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 203081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203081 -521.27338 -521.27338 99.04801 100.80676 179.36883 16.968445 -521.27338 0 203100 -521.27392 -521.27392 -44.428115 9.1851566 -66.409317 -76.060185 -521.27392 0 203200 -521.27395 -521.27395 -0.97564172 4.0300233 -1.7452352 -5.2117132 -521.27395 0 203300 -521.27395 -521.27395 -3.6790496 -5.2931102 -2.3184209 -3.4256178 -521.27395 0 203400 -521.27395 -521.27395 -0.008980801 -0.014380984 -0.0078282249 -0.0047331937 -521.27395 0 203500 -521.27395 -521.27395 4.2539129e-06 2.9800711e-06 5.1143298e-06 4.6673379e-06 -521.27395 0 203528 -521.27395 -521.27395 9.8285973e-10 -1.7459748e-09 4.1822198e-09 5.1233418e-10 -521.27395 0 Loop time of 0.827332 on 1 procs for 447 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 = -521.273376313 -521.273950598 -521.273950598 Force two-norm initial, final = 0.184765 1.14973e-11 Force max component initial, final = 0.134082 3.12606e-12 Final line search alpha, max atom move = 1 3.12606e-12 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64388 | 0.64388 | 0.64388 | 0.0 | 77.83 Neigh | 0.051505 | 0.051505 | 0.051505 | 0.0 | 6.23 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 4.21 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.09651 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 203528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203528 -521.28458 -521.28458 -54.630689 -73.431439 81.839527 -172.30016 -521.28458 0 203600 -521.28538 -521.28538 -30.024032 -8.0092467 3.2193408 -85.282189 -521.28538 0 203700 -521.28539 -521.28539 -1.1740155 -0.11870692 -1.3375073 -2.0658322 -521.28539 0 203800 -521.28539 -521.28539 -0.53078474 0.24608779 -1.8957567 0.057314734 -521.28539 0 203900 -521.28539 -521.28539 -1.1741126 0.6358019 -0.46155443 -3.6965852 -521.28539 0 204000 -521.28539 -521.28539 -0.12694466 -0.13002366 -0.21716559 -0.03364473 -521.28539 0 204100 -521.28539 -521.28539 0.0052217314 0.012162075 0.0027127031 0.00079041633 -521.28539 0 204200 -521.28539 -521.28539 -0.0011622524 -0.00022735107 0.0005908605 -0.0038502665 -521.28539 0 204300 -521.28539 -521.28539 5.7008577e-07 -2.1097475e-05 -3.0174819e-05 5.2982551e-05 -521.28539 0 204400 -521.28539 -521.28539 -7.541785e-08 -1.2826661e-07 -7.5283597e-08 -2.2703344e-08 -521.28539 0 204454 -521.28539 -521.28539 -1.3740522e-08 -1.4795162e-08 -1.5695184e-08 -1.073122e-08 -521.28539 0 Loop time of 1.05406 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 = -521.284581834 -521.285388274 -521.285388274 Force two-norm initial, final = 0.186602 2.13575e-11 Force max component initial, final = 0.128793 1.17303e-11 Final line search alpha, max atom move = 1 1.17303e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89316 | 0.89316 | 0.89316 | 0.0 | 84.74 Neigh | 0.038814 | 0.038814 | 0.038814 | 0.0 | 3.68 Comm | 0.030489 | 0.030489 | 0.030489 | 0.0 | 2.89 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.09 Other | | 0.0905 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 204454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204454 -521.29015 -521.29015 -157.1984 -112.75629 -72.736077 -286.10284 -521.29015 0 204500 -521.29091 -521.29091 -63.935513 -111.41583 -71.568411 -8.8222968 -521.29091 0 204600 -521.29094 -521.29094 -0.45912691 -1.6582443 0.22475231 0.056111279 -521.29094 0 204700 -521.29094 -521.29094 -0.0031702634 -0.050006956 0.015936603 0.024559563 -521.29094 0 204800 -521.29094 -521.29094 0.0079945509 -0.014709592 -0.025770825 0.06446407 -521.29094 0 204900 -521.29094 -521.29094 -2.3158979e-06 7.248156e-05 -4.4281978e-05 -3.5147276e-05 -521.29094 0 205000 -521.29094 -521.29094 8.839443e-08 8.600638e-08 9.4261891e-08 8.4915018e-08 -521.29094 0 205063 -521.29094 -521.29094 1.0005741e-08 1.0945024e-08 -1.3009022e-08 3.208122e-08 -521.29094 0 Loop time of 0.684506 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 = -521.290146693 -521.290936084 -521.290936084 Force two-norm initial, final = 0.255336 3.26933e-11 Force max component initial, final = 0.213836 2.39782e-11 Final line search alpha, max atom move = 1 2.39782e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57427 | 0.57427 | 0.57427 | 0.0 | 83.90 Neigh | 0.032084 | 0.032084 | 0.032084 | 0.0 | 4.69 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 2.93 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05735 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 205063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205063 -521.28905 -521.28905 -134.46787 80.095327 -203.41139 -280.08756 -521.28905 0 205100 -521.28941 -521.28941 -25.240235 -21.61208 -24.233365 -29.875259 -521.28941 0 205200 -521.28945 -521.28945 5.9142321 4.4095255 4.4698609 8.86331 -521.28945 0 205300 -521.28946 -521.28946 -0.0059315604 -0.071382564 0.032451205 0.021136678 -521.28946 0 205400 -521.28946 -521.28946 -0.0110255 -0.013865601 -0.01841631 -0.0007945892 -521.28946 0 205494 -521.28946 -521.28946 -0.0015259412 -0.00015121893 -0.0014194698 -0.0030071349 -521.28946 0 Loop time of 0.508337 on 1 procs for 431 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 = -521.289049562 -521.289455715 -521.289455715 Force two-norm initial, final = 0.272745 2.49071e-06 Force max component initial, final = 0.209311 2.24731e-06 Final line search alpha, max atom move = 1 2.24731e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40793 | 0.40793 | 0.40793 | 0.0 | 80.25 Neigh | 0.043659 | 0.043659 | 0.043659 | 0.0 | 8.59 Comm | 0.015549 | 0.015549 | 0.015549 | 0.0 | 3.06 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.08 Other | | 0.04071 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 205494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205494 -521.2827 -521.2827 -24.831239 370.28392 -254.67016 -190.10747 -521.2827 0 205500 -521.28276 -521.28276 75.581163 140.46398 121.13947 -34.859968 -521.28276 0 205600 -521.28279 -521.28279 0.18313331 -1.4256733 0.51798457 1.4570886 -521.28279 0 205700 -521.28279 -521.28279 0.62170875 2.002793 -0.1576532 0.019986424 -521.28279 0 205800 -521.28279 -521.28279 -0.072981711 -0.52857167 0.22902499 0.080601543 -521.28279 0 205900 -521.28279 -521.28279 0.0019903204 -0.0029192026 0.0072883019 0.0016018618 -521.28279 0 206000 -521.28279 -521.28279 -0.00029592889 -0.00030529415 -0.00027233324 -0.00031015929 -521.28279 0 206077 -521.28279 -521.28279 -1.2152778e-08 5.3812904e-09 -4.0887355e-08 -9.522699e-10 -521.28279 0 Loop time of 0.691864 on 1 procs for 583 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 = -521.282701949 -521.282790134 -521.282790134 Force two-norm initial, final = 0.365265 5.71578e-11 Force max component initial, final = 0.276684 3.05535e-11 Final line search alpha, max atom move = 1 3.05535e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5865 | 0.5865 | 0.5865 | 0.0 | 84.77 Neigh | 0.025378 | 0.025378 | 0.025378 | 0.0 | 3.67 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 2.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.06023 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 206077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206077 -521.27456 -521.27456 40.587163 430.92648 -232.48901 -76.675981 -521.27456 0 206100 -521.27481 -521.27481 -7.650585 -40.078603 28.176735 -11.049887 -521.27481 0 206200 -521.27481 -521.27481 0.097685091 0.058619081 0.14484169 0.089594499 -521.27481 0 206256 -521.27481 -521.27481 0.25284631 0.10619682 0.46371695 0.18862517 -521.27481 0 Loop time of 0.259693 on 1 procs for 179 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 = -521.274555393 -521.274810536 -521.274810536 Force two-norm initial, final = 0.376529 0.000404518 Force max component initial, final = 0.321987 0.000346534 Final line search alpha, max atom move = 1 0.000346534 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22355 | 0.22355 | 0.22355 | 0.0 | 86.08 Neigh | 0.010119 | 0.010119 | 0.010119 | 0.0 | 3.90 Comm | 0.0064893 | 0.0064893 | 0.0064893 | 0.0 | 2.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.07 Other | | 0.01929 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 206256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206256 -521.26775 -521.26775 -4.7219912 118.75408 -175.65517 42.73512 -521.26775 0 206300 -521.26853 -521.26853 -31.273657 -24.001706 -46.317553 -23.501712 -521.26853 0 206400 -521.26854 -521.26854 0.31602818 0.33923076 0.33631054 0.27254323 -521.26854 0 206500 -521.26854 -521.26854 0.049772766 0.08665389 0.0075989775 0.055065431 -521.26854 0 206600 -521.26854 -521.26854 0.0021509082 0.0016781517 0.0038176579 0.00095691517 -521.26854 0 206700 -521.26854 -521.26854 1.2915866e-07 1.2987278e-07 1.293793e-07 1.2822391e-07 -521.26854 0 206773 -521.26854 -521.26854 -1.3448716e-09 -1.3019072e-09 -1.3936305e-09 -1.339077e-09 -521.26854 0 Loop time of 0.676433 on 1 procs for 517 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 = -521.267746471 -521.268540016 -521.268540016 Force two-norm initial, final = 0.202353 1.4814e-11 Force max component initial, final = 0.131255 4.963e-12 Final line search alpha, max atom move = 1 4.963e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56501 | 0.56501 | 0.56501 | 0.0 | 83.53 Neigh | 0.03201 | 0.03201 | 0.03201 | 0.0 | 4.73 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 2.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.08 Other | | 0.06063 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 206773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206773 -521.26212 -521.26212 -50.127105 -268.2079 -109.95407 227.78065 -521.26212 0 206800 -521.26367 -521.26367 14.236134 11.10138 26.005367 5.6016543 -521.26367 0 206900 -521.26376 -521.26376 -4.6967683 -10.813886 -2.005138 -1.2712809 -521.26376 0 207000 -521.26376 -521.26376 -0.19967426 -0.19795818 -0.19912516 -0.20193943 -521.26376 0 207100 -521.26376 -521.26376 -0.058325152 -0.066356314 -0.025514627 -0.083104514 -521.26376 0 207200 -521.26376 -521.26376 -6.1415872e-06 0.00014063435 -4.0890859e-05 -0.00011816825 -521.26376 0 207300 -521.26376 -521.26376 9.9682678e-08 2.3908382e-07 1.236488e-07 -6.3684589e-08 -521.26376 0 207326 -521.26376 -521.26376 1.3334806e-07 4.1552479e-07 -5.5073504e-07 5.3525443e-07 -521.26376 0 Loop time of 0.780917 on 1 procs for 553 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 = -521.262117749 -521.263758527 -521.263758527 Force two-norm initial, final = 0.324124 6.55226e-10 Force max component initial, final = 0.200428 4.11596e-10 Final line search alpha, max atom move = 1 4.11596e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63898 | 0.63898 | 0.63898 | 0.0 | 81.82 Neigh | 0.031617 | 0.031617 | 0.031617 | 0.0 | 4.05 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 3.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.07879 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 207326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207326 -521.25496 -521.25496 61.519329 -290.91244 -50.444586 525.91501 -521.25496 0 207400 -521.2579 -521.2579 -59.301869 -45.344475 -43.935123 -88.626009 -521.2579 0 207500 -521.25793 -521.25793 -0.019883324 1.1543691 -1.3313083 0.11728928 -521.25793 0 207600 -521.25793 -521.25793 -0.027517505 0.12275089 0.021027349 -0.22633075 -521.25793 0 207700 -521.25793 -521.25793 0.09859872 0.096461157 0.10833404 0.091000965 -521.25793 0 207800 -521.25793 -521.25793 0.0051598973 0.0036129199 0.0024183767 0.0094483955 -521.25793 0 207900 -521.25793 -521.25793 0.013186028 0.014926698 0.013638524 0.010992862 -521.25793 0 208000 -521.25793 -521.25793 0.0032826022 -0.0033215272 0.0020466757 0.011122658 -521.25793 0 208100 -521.25793 -521.25793 8.9005772e-06 8.9780052e-06 9.8965869e-06 7.8271394e-06 -521.25793 0 208149 -521.25793 -521.25793 6.3035977e-08 2.4905093e-08 9.3954948e-08 7.0247891e-08 -521.25793 0 Loop time of 1.05613 on 1 procs for 823 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.254963688 -521.257929179 -521.257929179 Force two-norm initial, final = 0.503528 1.02468e-10 Force max component initial, final = 0.393047 7.02278e-11 Final line search alpha, max atom move = 1 7.02278e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90245 | 0.90245 | 0.90245 | 0.0 | 85.45 Neigh | 0.042258 | 0.042258 | 0.042258 | 0.0 | 4.00 Comm | 0.028141 | 0.028141 | 0.028141 | 0.0 | 2.66 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.08 Other | | 0.08224 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 208149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208149 -521.24364 -521.24364 285.3209 15.814402 -11.225705 851.37399 -521.24364 0 208200 -521.24804 -521.24804 -111.09057 -41.371598 -185.37277 -106.52734 -521.24804 0 208300 -521.24813 -521.24813 -47.722375 -78.017955 -38.132775 -27.016395 -521.24813 0 208400 -521.24814 -521.24814 0.23837721 0.67408901 -0.05563664 0.096679268 -521.24814 0 208500 -521.24814 -521.24814 -0.035324818 -0.038693232 -0.042467285 -0.024813938 -521.24814 0 208600 -521.24814 -521.24814 -8.4223471e-08 -1.7392693e-06 1.9031962e-06 -4.1659726e-07 -521.24814 0 208675 -521.24814 -521.24814 1.1379623e-06 1.7000665e-06 7.8859212e-07 9.2522812e-07 -521.24814 0 Loop time of 1.04508 on 1 procs for 526 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 = -521.24363747 -521.248139926 -521.248139926 Force two-norm initial, final = 0.692921 1.56371e-09 Force max component initial, final = 0.636379 1.27116e-09 Final line search alpha, max atom move = 1 1.27116e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90144 | 0.90144 | 0.90144 | 0.0 | 86.26 Neigh | 0.057037 | 0.057037 | 0.057037 | 0.0 | 5.46 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 1.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Other | | 0.06695 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 208675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208675 -521.22741 -521.22741 422.97828 243.78703 -10.869331 1036.0171 -521.22741 0 208700 -521.23233 -521.23233 -179.42787 -145.29558 -157.0342 -235.95383 -521.23233 0 208800 -521.23271 -521.23271 -1.1196718 -1.4912701 -1.3161289 -0.55161628 -521.23271 0 208900 -521.23271 -521.23271 1.1394224 0.72694993 1.6655538 1.0257636 -521.23271 0 209000 -521.23271 -521.23271 0.0018691636 -0.00017342238 0.011460567 -0.0056796537 -521.23271 0 209100 -521.23271 -521.23271 -1.1250043e-06 -2.195806e-07 -1.1302557e-06 -2.0251767e-06 -521.23271 0 209194 -521.23271 -521.23271 5.390609e-08 -1.9447684e-08 1.1431139e-07 6.685456e-08 -521.23271 0 Loop time of 0.63822 on 1 procs for 519 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 = -521.227414647 -521.232712488 -521.232712488 Force two-norm initial, final = 0.849345 1.00544e-10 Force max component initial, final = 0.774573 8.54896e-11 Final line search alpha, max atom move = 1 8.54896e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52149 | 0.52149 | 0.52149 | 0.0 | 81.71 Neigh | 0.042803 | 0.042803 | 0.042803 | 0.0 | 6.71 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.05387 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 209194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209194 -521.20659 -521.20659 369.1138 163.73128 -54.17186 997.78198 -521.20659 0 209200 -521.20989 -521.20989 -1600.0347 -1988.0632 -2241.9742 -570.0666 -521.20989 0 209300 -521.21137 -521.21137 -6.0170931 -1.5978926 -7.5255843 -8.9278026 -521.21137 0 209400 -521.21138 -521.21138 -0.19106568 -0.26994474 -0.096133859 -0.20711845 -521.21138 0 209500 -521.21138 -521.21138 -0.0092825932 -0.011253352 -0.003661701 -0.012932727 -521.21138 0 209600 -521.21138 -521.21138 -7.6658451e-07 -7.4805477e-07 -6.9881155e-07 -8.5288721e-07 -521.21138 0 209700 -521.21138 -521.21138 -6.6414862e-08 -3.5249525e-08 -1.6380415e-07 -1.9091368e-10 -521.21138 0 209711 -521.21138 -521.21138 6.3985024e-09 1.0609482e-08 -5.2383602e-09 1.3824386e-08 -521.21138 0 Loop time of 1.10474 on 1 procs for 517 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 = -521.206588715 -521.211375573 -521.211375573 Force two-norm initial, final = 0.809211 3.43529e-11 Force max component initial, final = 0.746187 1.03378e-11 Final line search alpha, max atom move = 1 1.03378e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89726 | 0.89726 | 0.89726 | 0.0 | 81.22 Neigh | 0.062803 | 0.062803 | 0.062803 | 0.0 | 5.68 Comm | 0.041108 | 0.041108 | 0.041108 | 0.0 | 3.72 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.1029 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209711 -521.18141 -521.18141 179.9863 -120.84976 -121.90072 782.70937 -521.18141 0 209800 -521.18487 -521.18487 15.233595 17.209102 23.842851 4.6488326 -521.18487 0 209900 -521.18488 -521.18488 -0.027892188 0.028947463 0.0096761475 -0.12230017 -521.18488 0 210000 -521.18488 -521.18488 0.048658731 0.203848 -0.051649374 -0.0062224354 -521.18488 0 210100 -521.18488 -521.18488 0.0039187798 0.0028907395 0.004912678 0.0039529218 -521.18488 0 210180 -521.18488 -521.18488 5.792042e-06 -1.6480329e-05 6.1666152e-05 -2.7809697e-05 -521.18488 0 Loop time of 0.823064 on 1 procs for 469 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 = -521.181405337 -521.184879122 -521.184879122 Force two-norm initial, final = 0.649244 5.48751e-08 Force max component initial, final = 0.585489 4.61366e-08 Final line search alpha, max atom move = 1 4.61366e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71756 | 0.71756 | 0.71756 | 0.0 | 87.18 Neigh | 0.014444 | 0.014444 | 0.014444 | 0.0 | 1.75 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.07 Other | | 0.07276 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 210180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210180 -521.15246 -521.15246 -38.749837 -419.08156 -187.19192 490.02396 -521.15246 0 210200 -521.1545 -521.1545 25.615976 14.717243 39.045665 23.085021 -521.1545 0 210300 -521.15461 -521.15461 -1.2090552 -1.4768144 -1.3846145 -0.76573683 -521.15461 0 210400 -521.15461 -521.15461 -0.37745101 -0.41316329 -0.34002551 -0.37916423 -521.15461 0 210434 -521.15461 -521.15461 -0.16865325 -0.16319844 -0.2555911 -0.087170212 -521.15461 0 Loop time of 0.584963 on 1 procs for 254 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 = -521.152460057 -521.154613931 -521.154613931 Force two-norm initial, final = 0.542576 0.000243858 Force max component initial, final = 0.366616 0.000191239 Final line search alpha, max atom move = 1 0.000191239 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45372 | 0.45372 | 0.45372 | 0.0 | 77.56 Neigh | 0.063423 | 0.063423 | 0.063423 | 0.0 | 10.84 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 5.72 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.04 Other | | 0.03406 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 210434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210434 -521.12091 -521.12091 -199.16833 -593.43889 -232.78149 228.71539 -521.12091 0 210500 -521.12214 -521.12214 2.7757553 2.3260097 6.6133557 -0.61209951 -521.12214 0 210600 -521.12215 -521.12215 -0.046847021 -0.14479118 0.10093773 -0.096687613 -521.12215 0 210700 -521.12215 -521.12215 -0.00052532811 -0.00059117847 -0.00019615003 -0.00078865583 -521.12215 0 210762 -521.12215 -521.12215 -2.4494569e-05 -5.7212178e-05 -2.5530956e-05 9.2594268e-06 -521.12215 0 Loop time of 0.811966 on 1 procs for 328 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 = -521.120907315 -521.122148497 -521.122148497 Force two-norm initial, final = 0.532604 2.15806e-07 Force max component initial, final = 0.444027 4.30263e-08 Final line search alpha, max atom move = 1 4.30263e-08 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60698 | 0.60698 | 0.60698 | 0.0 | 74.75 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 13.13 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.53 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.04 Other | | 0.06928 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 210762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210762 -521.0884 -521.0884 -260.70548 -611.99612 -254.03437 83.914058 -521.0884 0 210800 -521.08911 -521.08911 4.7838161 4.7400626 4.2853698 5.326016 -521.08911 0 210900 -521.08912 -521.08912 0.024341575 -0.99825543 1.0173368 0.053943353 -521.08912 0 211000 -521.08912 -521.08912 1.0266825 1.0609164 1.2526924 0.76643867 -521.08912 0 211100 -521.08912 -521.08912 0.051104877 0.18503579 -0.18126935 0.14954819 -521.08912 0 211200 -521.08912 -521.08912 -0.00069355139 0.0011491173 -0.0013914632 -0.0018383082 -521.08912 0 211300 -521.08912 -521.08912 -0.00014330908 -0.00013682794 -0.00016432207 -0.00012877723 -521.08912 0 211400 -521.08912 -521.08912 -3.4653929e-05 -3.5857261e-05 -3.333551e-05 -3.4769017e-05 -521.08912 0 211500 -521.08912 -521.08912 -1.045576e-07 -1.7599937e-07 -6.9784655e-07 5.601731e-07 -521.08912 0 211515 -521.08912 -521.08912 2.2420414e-08 4.3116821e-08 -1.6241881e-07 1.8656323e-07 -521.08912 0 Loop time of 0.911746 on 1 procs for 753 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 = -521.088400085 -521.089118767 -521.089118767 Force two-norm initial, final = 0.516258 2.01692e-10 Force max component initial, final = 0.457923 1.39578e-10 Final line search alpha, max atom move = 1 1.39578e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76257 | 0.76257 | 0.76257 | 0.0 | 83.64 Neigh | 0.047803 | 0.047803 | 0.047803 | 0.0 | 5.24 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 2.43 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.07837 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 211515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211515 -521.0574 -521.0574 -237.99388 -532.8325 -261.41383 80.264696 -521.0574 0 211600 -521.05782 -521.05782 -3.8761264 1.1425418 -9.0030225 -3.7678985 -521.05782 0 211700 -521.05782 -521.05782 0.5877606 0.76992357 0.18447655 0.80888166 -521.05782 0 211800 -521.05782 -521.05782 0.10764541 0.019963612 0.18594552 0.11702709 -521.05782 0 211900 -521.05782 -521.05782 0.006333234 0.039290092 0.027994817 -0.048285206 -521.05782 0 212000 -521.05782 -521.05782 -0.035613094 -0.036899528 -0.034435734 -0.03550402 -521.05782 0 212018 -521.05782 -521.05782 -0.0017341278 0.10071308 -0.097736295 -0.0081791656 -521.05782 0 Loop time of 0.623833 on 1 procs for 503 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 = -521.057403086 -521.057824359 -521.057824359 Force two-norm initial, final = 0.458653 0.000106502 Force max component initial, final = 0.398686 7.53648e-05 Final line search alpha, max atom move = 1 7.53648e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54153 | 0.54153 | 0.54153 | 0.0 | 86.81 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 1.98 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 4.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.07 Other | | 0.04433 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 212018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212018 -521.03144 -521.03144 -136.49779 -360.15986 -245.52924 196.19572 -521.03144 0 212100 -521.03172 -521.03172 -0.95673295 -1.0430761 -0.91130679 -0.91581602 -521.03172 0 212200 -521.03172 -521.03172 1.0736681 2.3398648 0.96366157 -0.082522015 -521.03172 0 212300 -521.03172 -521.03172 0.66778248 0.3000497 1.2903142 0.41298356 -521.03172 0 212400 -521.03172 -521.03172 0.0093815382 0.13744387 0.083084188 -0.19238344 -521.03172 0 212500 -521.03172 -521.03172 0.0011190037 0.018598945 -0.01797989 0.0027379562 -521.03172 0 212600 -521.03172 -521.03172 9.9029414e-05 9.3207461e-05 0.00015728497 4.6595809e-05 -521.03172 0 212700 -521.03172 -521.03172 -1.4097269e-07 -2.3541777e-07 1.0721182e-07 -2.9471212e-07 -521.03172 0 212724 -521.03172 -521.03172 -2.2968081e-10 1.1104848e-10 -8.590079e-09 7.7899881e-09 -521.03172 0 Loop time of 0.774047 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.031440489 -521.031718381 -521.031718381 Force two-norm initial, final = 0.364278 2.29169e-11 Force max component initial, final = 0.269482 6.42766e-12 Final line search alpha, max atom move = 1 6.42766e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66673 | 0.66673 | 0.66673 | 0.0 | 86.14 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 2.39 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 2.80 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06635 | | | 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: 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 = 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 : 212724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212724 -521.01426 -521.01426 51.122377 -41.590471 -177.38645 372.34405 -521.01426 0 212800 -521.01452 -521.01452 -2.0445112 -1.5053886 -0.51121636 -4.1169286 -521.01452 0 212900 -521.01453 -521.01453 3.1974993 -1.3586475 3.8483289 7.1028166 -521.01453 0 213000 -521.01453 -521.01453 2.350825 7.4931627 -1.2544418 0.81375408 -521.01453 0 213100 -521.01453 -521.01453 -1.4217299 -1.112847 -1.1889538 -1.963389 -521.01453 0 213200 -521.01453 -521.01453 -0.37133475 -0.41095448 -0.68634138 -0.016708391 -521.01453 0 213260 -521.01453 -521.01453 -0.23756745 -0.21895745 -0.012668935 -0.48107597 -521.01453 0 Loop time of 0.654502 on 1 procs for 536 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.014256752 -521.014529835 -521.014529835 Force two-norm initial, final = 0.314449 0.000484437 Force max component initial, final = 0.278602 0.000359932 Final line search alpha, max atom move = 1 0.000359932 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56068 | 0.56068 | 0.56068 | 0.0 | 85.66 Neigh | 0.030689 | 0.030689 | 0.030689 | 0.0 | 4.69 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 2.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.0457 | | | 6.98 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: 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 = 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 : 213260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213260 -521.00866 -521.00866 266.18967 368.72296 -62.947922 492.79397 -521.00866 0 213300 -521.00894 -521.00894 19.536709 27.533068 21.582351 9.4947092 -521.00894 0 213400 -521.00896 -521.00896 -9.4471704 -14.765131 -7.1625206 -6.4138595 -521.00896 0 213500 -521.00896 -521.00896 0.043871592 0.3166505 -0.017863581 -0.16717214 -521.00896 0 213526 -521.00896 -521.00896 -0.013984838 0.028973816 0.044028803 -0.11495713 -521.00896 0 Loop time of 0.305529 on 1 procs for 266 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 = -521.00865972 -521.008961663 -521.008961663 Force two-norm initial, final = 0.465074 0.000184595 Force max component initial, final = 0.36875 8.60198e-05 Final line search alpha, max atom move = 1 8.60198e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25129 | 0.25129 | 0.25129 | 0.0 | 82.25 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 6.40 Comm | 0.0091879 | 0.0091879 | 0.0091879 | 0.0 | 3.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.07 Other | | 0.02521 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 213526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213526 -521.01573 -521.01573 378.56464 673.27768 36.466972 425.94927 -521.01573 0 213600 -521.01593 -521.01593 -1.2088473 -0.76827486 -1.2549821 -1.6032848 -521.01593 0 213700 -521.01594 -521.01594 0.28426969 0.2754014 0.30209698 0.2753107 -521.01594 0 213800 -521.01594 -521.01594 -0.00049025707 1.4202925e-05 0.0051153217 -0.0066002958 -521.01594 0 213900 -521.01594 -521.01594 1.1276327e-08 -2.3084106e-06 1.981945e-07 2.1440451e-06 -521.01594 0 213975 -521.01594 -521.01594 -4.599912e-10 -4.8416991e-08 3.9360442e-09 4.3100973e-08 -521.01594 0 Loop time of 0.525701 on 1 procs for 449 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 = -521.015729426 -521.015937742 -521.015937742 Force two-norm initial, final = 0.597893 6.83166e-11 Force max component initial, final = 0.503861 3.62329e-11 Final line search alpha, max atom move = 1 3.62329e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45545 | 0.45545 | 0.45545 | 0.0 | 86.64 Neigh | 0.017446 | 0.017446 | 0.017446 | 0.0 | 3.32 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 2.58 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.03876 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 213975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213975 -521.03414 -521.03414 306.73968 718.28026 61.701555 140.23721 -521.03414 0 214000 -521.03428 -521.03428 -2.3521439 -4.2068622 -3.8981211 1.0485515 -521.03428 0 214100 -521.03429 -521.03429 -4.6151012 -5.681673 -5.4489451 -2.7146856 -521.03429 0 214200 -521.03429 -521.03429 -3.1474241 -4.3632506 -1.8293572 -3.2496645 -521.03429 0 214300 -521.03429 -521.03429 -2.0429774 -2.921988 -1.7073091 -1.4996351 -521.03429 0 214400 -521.03429 -521.03429 -0.072254183 -0.17606414 -0.20005584 0.15935743 -521.03429 0 214500 -521.03429 -521.03429 -0.031219927 0.044727214 -0.069517631 -0.068869364 -521.03429 0 214600 -521.03429 -521.03429 -0.15431267 -0.28434476 -0.34413343 0.16554018 -521.03429 0 214700 -521.03429 -521.03429 0.0051491694 -0.23716977 0.30534721 -0.052729927 -521.03429 0 214800 -521.03429 -521.03429 -0.00075900925 -0.0031667404 -0.0001712998 0.0010610124 -521.03429 0 214845 -521.03429 -521.03429 0.0088390781 0.010907271 0.006088526 0.0095214372 -521.03429 0 Loop time of 1.15522 on 1 procs for 870 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 = -521.034142487 -521.034291104 -521.034291104 Force two-norm initial, final = 0.551638 1.17684e-05 Force max component initial, final = 0.537608 8.16285e-06 Final line search alpha, max atom move = 1 8.16285e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99328 | 0.99328 | 0.99328 | 0.0 | 85.98 Neigh | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.02 Comm | 0.041739 | 0.041739 | 0.041739 | 0.0 | 3.61 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.09576 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 214845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214845 -521.06127 -521.06127 119.66212 579.9644 24.693656 -245.67169 -521.06127 0 214900 -521.06177 -521.06177 19.784608 17.625847 16.138743 25.589234 -521.06177 0 215000 -521.0618 -521.0618 0.67960438 0.3762937 0.49971048 1.162809 -521.0618 0 215100 -521.0618 -521.0618 -0.028944896 0.27842264 -0.071384945 -0.29387239 -521.0618 0 215200 -521.0618 -521.0618 -0.0065962813 -0.0067010334 -0.006631493 -0.0064563175 -521.0618 0 215300 -521.0618 -521.0618 -1.833658e-08 -2.5443166e-08 -2.2690689e-08 -6.8758845e-09 -521.0618 0 215325 -521.0618 -521.0618 8.7673486e-09 5.9011269e-09 8.457103e-09 1.1943816e-08 -521.0618 0 Loop time of 0.634174 on 1 procs for 480 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 = -521.061273234 -521.06179691 -521.06179691 Force two-norm initial, final = 0.480181 1.71095e-11 Force max component initial, final = 0.434112 8.94114e-12 Final line search alpha, max atom move = 1 8.94114e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 84.35 Neigh | 0.039266 | 0.039266 | 0.039266 | 0.0 | 6.19 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 2.60 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.07 Other | | 0.04292 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 215325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215325 -521.09574 -521.09574 -47.621902 451.65938 -14.180648 -580.34444 -521.09574 0 215400 -521.09705 -521.09705 -31.480894 -25.952546 -22.360081 -46.130053 -521.09705 0 215500 -521.09707 -521.09707 -0.34148745 -0.45917194 -0.19831217 -0.36697824 -521.09707 0 215600 -521.09707 -521.09707 0.27572953 0.40379985 0.383669 0.039719727 -521.09707 0 215700 -521.09707 -521.09707 -0.016254855 -0.061645777 -0.031542656 0.044423869 -521.09707 0 215800 -521.09707 -521.09707 -1.7874658e-05 -1.4865374e-05 -1.7663319e-05 -2.1095279e-05 -521.09707 0 215864 -521.09707 -521.09707 3.9272546e-09 -1.2219513e-09 8.9056108e-09 4.0981044e-09 -521.09707 0 Loop time of 0.83847 on 1 procs for 539 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 = -521.095741152 -521.097071269 -521.097071269 Force two-norm initial, final = 0.566905 1.34566e-11 Force max component initial, final = 0.434384 6.66522e-12 Final line search alpha, max atom move = 1 6.66522e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71335 | 0.71335 | 0.71335 | 0.0 | 85.08 Neigh | 0.04432 | 0.04432 | 0.04432 | 0.0 | 5.29 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 2.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.06078 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 215864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215864 -521.13747 -521.13747 -149.44933 383.01057 -23.947809 -807.41074 -521.13747 0 215900 -521.13963 -521.13963 0.29837457 -2.1345908 7.2539311 -4.2242166 -521.13963 0 216000 -521.13973 -521.13973 -4.7637753 -3.7653072 -2.7991366 -7.7268821 -521.13973 0 216100 -521.13973 -521.13973 -0.67082682 -0.8374171 -0.58441759 -0.59064578 -521.13973 0 216200 -521.13973 -521.13973 -0.76143399 -0.90654907 -0.29572276 -1.0820301 -521.13973 0 216300 -521.13973 -521.13973 0.13147685 0.12999018 0.13971983 0.12472053 -521.13973 0 216400 -521.13973 -521.13973 0.00045652194 -0.0039988924 0.0024725459 0.0028959124 -521.13973 0 216500 -521.13973 -521.13973 -6.3245705e-07 -5.9751777e-07 -5.8269142e-07 -7.1716198e-07 -521.13973 0 216600 -521.13973 -521.13973 3.225418e-08 1.2916867e-07 -6.5617356e-09 -2.5844396e-08 -521.13973 0 216625 -521.13973 -521.13973 -1.0001452e-07 -1.1122863e-07 -5.8467517e-08 -1.3034741e-07 -521.13973 0 Loop time of 1.10549 on 1 procs for 761 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.137468955 -521.139726791 -521.139726791 Force two-norm initial, final = 0.691532 1.35681e-10 Force max component initial, final = 0.604276 9.75663e-11 Final line search alpha, max atom move = 1 9.75663e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89406 | 0.89406 | 0.89406 | 0.0 | 80.87 Neigh | 0.073143 | 0.073143 | 0.073143 | 0.0 | 6.62 Comm | 0.024805 | 0.024805 | 0.024805 | 0.0 | 2.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.1125 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 216625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216625 -521.18557 -521.18557 -229.99422 281.44184 -18.960839 -952.46366 -521.18557 0 216700 -521.18874 -521.18874 -73.027504 -73.041231 -92.219295 -53.821987 -521.18874 0 216800 -521.18876 -521.18876 1.9876615 2.1337361 2.1060441 1.7232042 -521.18876 0 216900 -521.18876 -521.18876 0.18795957 -0.0037698814 0.026544485 0.54110411 -521.18876 0 217000 -521.18876 -521.18876 -0.035851885 -0.005641693 -0.050306793 -0.051607169 -521.18876 0 217100 -521.18876 -521.18876 0.12251758 0.18761004 0.14168151 0.038261176 -521.18876 0 217200 -521.18876 -521.18876 -0.0024854718 -0.016198955 0.0011793364 0.0075632029 -521.18876 0 217300 -521.18876 -521.18876 -0.0067931849 -0.0053301182 0.0035470614 -0.018596498 -521.18876 0 217383 -521.18876 -521.18876 1.5374278e-05 -7.0524771e-06 5.1338793e-05 1.8365187e-06 -521.18876 0 Loop time of 0.874747 on 1 procs for 758 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 = -521.185570364 -521.188757853 -521.188757853 Force two-norm initial, final = 0.77258 4.83006e-08 Force max component initial, final = 0.712723 3.84091e-08 Final line search alpha, max atom move = 1 3.84091e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73263 | 0.73263 | 0.73263 | 0.0 | 83.75 Neigh | 0.04248 | 0.04248 | 0.04248 | 0.0 | 4.86 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.07307 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 217383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217383 -521.23736 -521.23736 -331.87812 88.197719 -22.577908 -1061.2542 -521.23736 0 217400 -521.24107 -521.24107 -53.530356 -52.974624 -59.057067 -48.559377 -521.24107 0 217500 -521.24152 -521.24152 -4.8929052 -8.9789086 -8.4685029 2.7686959 -521.24152 0 217600 -521.24152 -521.24152 -3.8333302 -3.0510272 -4.5134889 -3.9354744 -521.24152 0 217700 -521.24152 -521.24152 -0.28260137 -0.32516005 -0.092160057 -0.430484 -521.24152 0 217800 -521.24152 -521.24152 -1.0449538e-05 -4.6153519e-05 4.7648061e-05 -3.2843156e-05 -521.24152 0 217900 -521.24152 -521.24152 1.5003507e-06 1.5022502e-06 1.7623054e-06 1.2364965e-06 -521.24152 0 217928 -521.24152 -521.24152 2.2961307e-09 1.1462564e-08 -1.7562937e-09 -2.8178784e-09 -521.24152 0 Loop time of 0.893435 on 1 procs for 545 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 = -521.237356074 -521.241522047 -521.241522047 Force two-norm initial, final = 0.833544 1.5943e-11 Force max component initial, final = 0.79398 8.57302e-12 Final line search alpha, max atom move = 1 8.57302e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72431 | 0.72431 | 0.72431 | 0.0 | 81.07 Neigh | 0.056171 | 0.056171 | 0.056171 | 0.0 | 6.29 Comm | 0.044661 | 0.044661 | 0.044661 | 0.0 | 5.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.06 Other | | 0.0676 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 217928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217928 -521.28905 -521.28905 -450.08968 -146.31068 -44.858483 -1159.0999 -521.28905 0 218000 -521.29418 -521.29418 -5.8287288 12.608777 -18.805857 -11.289107 -521.29418 0 218100 -521.2942 -521.2942 1.8364649 3.6301633 3.4584969 -1.5792654 -521.2942 0 218200 -521.2942 -521.2942 -0.44450789 -0.3642792 -0.44554483 -0.52369964 -521.2942 0 218300 -521.2942 -521.2942 0.00013675817 0.00058261967 -0.00036433584 0.00019199067 -521.2942 0 218400 -521.2942 -521.2942 -2.9160602e-08 -2.4962804e-08 -3.7339688e-08 -2.5179314e-08 -521.2942 0 218406 -521.2942 -521.2942 -3.6391615e-08 -5.0684345e-08 -6.3716223e-08 5.2257239e-09 -521.2942 0 Loop time of 0.890722 on 1 procs for 478 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 = -521.289053116 -521.294201186 -521.294201186 Force two-norm initial, final = 0.916158 6.7448e-11 Force max component initial, final = 0.86699 4.76446e-11 Final line search alpha, max atom move = 1 4.76446e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73039 | 0.73039 | 0.73039 | 0.0 | 82.00 Neigh | 0.037572 | 0.037572 | 0.037572 | 0.0 | 4.22 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 3.43 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.09157 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 218406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218406 -521.33724 -521.33724 -524.42107 -274.73835 -71.170954 -1227.3539 -521.33724 0 218500 -521.34301 -521.34301 -46.077941 -89.493165 -57.91089 9.1702316 -521.34301 0 218600 -521.34305 -521.34305 -0.55805912 -1.3156938 -0.032592136 -0.32589141 -521.34305 0 218700 -521.34305 -521.34305 0.87578593 0.90266077 0.62077007 1.1039269 -521.34305 0 218800 -521.34305 -521.34305 -0.00011027641 -0.00010379303 -9.0543332e-05 -0.00013649285 -521.34305 0 218900 -521.34305 -521.34305 -4.1199551e-06 5.1137325e-05 -3.4875207e-05 -2.8621984e-05 -521.34305 0 219000 -521.34305 -521.34305 -4.8712843e-08 -4.8031411e-08 -4.2174511e-08 -5.5932607e-08 -521.34305 0 219051 -521.34305 -521.34305 -3.4901175e-08 -3.029365e-08 -3.4985231e-08 -3.9424644e-08 -521.34305 0 Loop time of 0.751386 on 1 procs for 645 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 = -521.337243717 -521.343054792 -521.343054792 Force two-norm initial, final = 0.985041 4.67728e-11 Force max component initial, final = 0.917804 2.94839e-11 Final line search alpha, max atom move = 1 2.94839e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61195 | 0.61195 | 0.61195 | 0.0 | 81.44 Neigh | 0.059561 | 0.059561 | 0.059561 | 0.0 | 7.93 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 3.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.08 Other | | 0.05549 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 219051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219051 -521.38007 -521.38007 -524.42798 -226.53115 -81.472157 -1265.2806 -521.38007 0 219100 -521.38553 -521.38553 95.182995 151.92038 -109.24289 242.87149 -521.38553 0 219200 -521.386 -521.386 9.7311825 1.911179 18.747132 8.5352362 -521.386 0 219300 -521.38601 -521.38601 1.3555339 1.092691 0.94760241 2.0263084 -521.38601 0 219400 -521.38601 -521.38601 -0.008780305 0.049489604 -0.041814161 -0.034016358 -521.38601 0 219500 -521.38601 -521.38601 1.0848621e-06 7.7394815e-05 -7.303627e-05 -1.1039585e-06 -521.38601 0 219600 -521.38601 -521.38601 1.075296e-08 2.975446e-08 2.2317222e-08 -1.9812802e-08 -521.38601 0 219611 -521.38601 -521.38601 -9.1561503e-08 -9.1391049e-08 -1.2115069e-07 -6.214277e-08 -521.38601 0 Loop time of 0.597112 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.380073599 -521.386007652 -521.386007652 Force two-norm initial, final = 1.00385 1.23189e-10 Force max component initial, final = 0.945893 9.05379e-11 Final line search alpha, max atom move = 1 9.05379e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47988 | 0.47988 | 0.47988 | 0.0 | 80.37 Neigh | 0.050367 | 0.050367 | 0.050367 | 0.0 | 8.44 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04715 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 116 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 : 219611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219611 -521.41842 -521.41842 -531.20213 -198.11796 -66.122501 -1329.3659 -521.41842 0 219700 -521.4242 -521.4242 -12.822024 -15.234369 -9.8456037 -13.386099 -521.4242 0 219800 -521.42425 -521.42425 -3.8005687 1.9752757 -2.4458149 -10.931167 -521.42425 0 219900 -521.42425 -521.42425 0.033987359 0.10489149 -0.14359244 0.14066303 -521.42425 0 220000 -521.42425 -521.42425 0.00012407094 0.0002622479 5.4883934e-05 5.5080994e-05 -521.42425 0 220100 -521.42425 -521.42425 -8.1149749e-08 -1.143532e-07 -4.7055605e-08 -8.2040438e-08 -521.42425 0 220106 -521.42425 -521.42425 -5.950317e-08 -1.8516114e-08 3.4483197e-08 -1.9447659e-07 -521.42425 0 Loop time of 0.527774 on 1 procs for 495 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 = -521.418421285 -521.424250792 -521.424250792 Force two-norm initial, final = 1.04084 1.48972e-10 Force max component initial, final = 0.993506 1.45362e-10 Final line search alpha, max atom move = 1 1.45362e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43258 | 0.43258 | 0.43258 | 0.0 | 81.96 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 6.69 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 3.06 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04318 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220106 -521.45659 -521.45659 -666.24035 -514.88739 -29.180397 -1454.6533 -521.45659 0 220200 -521.46242 -521.46242 -73.761341 -22.456787 -42.454469 -156.37277 -521.46242 0 220300 -521.46248 -521.46248 1.6682731 2.7009175 1.0101784 1.2937233 -521.46248 0 220400 -521.46248 -521.46248 0.40478219 0.53300783 0.09780618 0.58353256 -521.46248 0 220500 -521.46248 -521.46248 -0.29198179 -0.28471454 -0.29814076 -0.29309007 -521.46248 0 220600 -521.46248 -521.46248 -0.10862948 0.16208611 -0.16461244 -0.32336211 -521.46248 0 220700 -521.46248 -521.46248 -0.029371619 -0.088994366 -0.023873162 0.024752671 -521.46248 0 220800 -521.46248 -521.46248 -0.088598112 -0.13102689 0.023730329 -0.15849777 -521.46248 0 220900 -521.46248 -521.46248 -2.1670858e-05 -7.3040444e-05 0.00010834988 -0.00010032201 -521.46248 0 221000 -521.46248 -521.46248 4.5970542e-06 4.1584439e-06 5.5552831e-06 4.0774357e-06 -521.46248 0 221100 -521.46248 -521.46248 4.3559297e-08 6.5785323e-08 3.8048484e-08 2.6844085e-08 -521.46248 0 221138 -521.46248 -521.46248 5.4176797e-08 -2.1590055e-09 1.0547187e-07 5.9217528e-08 -521.46248 0 Loop time of 1.0551 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 = -521.456590767 -521.462480967 -521.462480967 Force two-norm initial, final = 1.18062 9.17492e-11 Force max component initial, final = 1.08679 7.8759e-11 Final line search alpha, max atom move = 1 7.8759e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.886 | 0.886 | 0.886 | 0.0 | 83.97 Neigh | 0.047013 | 0.047013 | 0.047013 | 0.0 | 4.46 Comm | 0.031327 | 0.031327 | 0.031327 | 0.0 | 2.97 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.09 Other | | 0.08963 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 93 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 : 221138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221138 -521.49981 -521.49981 -846.83149 -1073.271 28.231259 -1495.4547 -521.49981 0 221200 -521.50502 -521.50502 2.1569246 82.421845 -118.60369 42.652617 -521.50502 0 221300 -521.50511 -521.50511 2.1639651 3.0551396 1.1588925 2.2778631 -521.50511 0 221400 -521.50511 -521.50511 -0.054678563 -0.2700859 0.26339734 -0.15734713 -521.50511 0 221500 -521.50511 -521.50511 0.047614726 -0.12012086 0.73065352 -0.46768848 -521.50511 0 221600 -521.50511 -521.50511 0.0082357019 -0.035247581 0.0038508694 0.056103817 -521.50511 0 221700 -521.50511 -521.50511 0.0011512437 0.0024214561 0.0041122425 -0.0030799674 -521.50511 0 221800 -521.50511 -521.50511 2.8751818e-06 6.8340289e-06 -8.9769632e-07 2.6892127e-06 -521.50511 0 221900 -521.50511 -521.50511 -7.8102945e-08 -8.6975799e-08 -2.273666e-07 8.0033559e-08 -521.50511 0 221973 -521.50511 -521.50511 5.9774534e-10 1.9031447e-08 -1.7013535e-08 -2.2467656e-10 -521.50511 0 Loop time of 0.83838 on 1 procs for 835 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 = -521.499812361 -521.505114871 -521.505114871 Force two-norm initial, final = 1.39417 1.91361e-11 Force max component initial, final = 1.11686 1.42102e-11 Final line search alpha, max atom move = 1 1.42102e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72775 | 0.72775 | 0.72775 | 0.0 | 86.80 Neigh | 0.013191 | 0.013191 | 0.013191 | 0.0 | 1.57 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 2.86 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.0726 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 221973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221973 -521.54639 -521.54639 -772.81796 -1263.1277 117.62584 -1172.952 -521.54639 0 222000 -521.549 -521.549 -12.272754 -15.427634 -1.1988562 -20.191771 -521.549 0 222100 -521.54932 -521.54932 2.7120652 2.2998039 3.1937647 2.642627 -521.54932 0 222200 -521.54933 -521.54933 0.43112337 0.79554323 0.46405431 0.03377257 -521.54933 0 222300 -521.54933 -521.54933 -0.00013702487 -0.00022009366 -5.682594e-05 -0.00013415501 -521.54933 0 222400 -521.54933 -521.54933 -6.7680246e-09 2.4876162e-08 1.9830015e-09 -4.7163237e-08 -521.54933 0 222450 -521.54933 -521.54933 6.180932e-09 5.2919908e-09 4.1717443e-09 9.0790608e-09 -521.54933 0 Loop time of 0.507442 on 1 procs for 477 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 = -521.546388444 -521.549327456 -521.549327456 Force two-norm initial, final = 1.30091 1.27048e-11 Force max component initial, final = 0.942963 6.77767e-12 Final line search alpha, max atom move = 1 6.77767e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42377 | 0.42377 | 0.42377 | 0.0 | 83.51 Neigh | 0.024937 | 0.024937 | 0.024937 | 0.0 | 4.91 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.99 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04299 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 222450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222450 -521.5834 -521.5834 -335.1416 -796.06712 250.39329 -459.75098 -521.5834 0 222500 -521.58394 -521.58394 38.42843 84.779445 81.617862 -51.112018 -521.58394 0 222600 -521.58397 -521.58397 -1.9127081 -1.0610555 -0.93266704 -3.7444019 -521.58397 0 222700 -521.58397 -521.58397 0.44459127 0.44476978 0.48991212 0.39909191 -521.58397 0 222800 -521.58397 -521.58397 -0.0010154309 -0.0049996446 -0.00026978959 0.0022231415 -521.58397 0 222900 -521.58397 -521.58397 2.0568172e-06 9.1850122e-07 5.3218388e-06 -6.9888439e-08 -521.58397 0 222979 -521.58397 -521.58397 7.508049e-10 -1.4064783e-08 5.6740385e-10 1.5749793e-08 -521.58397 0 Loop time of 0.536529 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.58339861 -521.583972668 -521.583972668 Force two-norm initial, final = 0.714435 2.5153e-11 Force max component initial, final = 0.594098 1.17537e-11 Final line search alpha, max atom move = 1 1.17537e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44093 | 0.44093 | 0.44093 | 0.0 | 82.18 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 6.56 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 3.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.08 Other | | 0.043 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 222979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222979 -521.59849 -521.59849 222.61642 -51.318304 373.9867 345.18087 -521.59849 0 223000 -521.59891 -521.59891 -16.873489 -9.0717059 -33.803956 -7.744805 -521.59891 0 223100 -521.59898 -521.59898 7.5152474 2.0247578 11.784342 8.7366424 -521.59898 0 223200 -521.59898 -521.59898 -1.0980431 0.65741685 -2.7823405 -1.1692057 -521.59898 0 223300 -521.59898 -521.59898 -0.034799821 -0.068984197 0.010744231 -0.046159495 -521.59898 0 Loop time of 0.341149 on 1 procs for 321 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 = -521.59848821 -521.598981564 -521.598981564 Force two-norm initial, final = 0.391082 0.000100041 Force max component initial, final = 0.279069 5.14848e-05 Final line search alpha, max atom move = 1 5.14848e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28468 | 0.28468 | 0.28468 | 0.0 | 83.45 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 5.09 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 2.99 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.0285 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 223300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223300 -521.54847 -521.54847 816.72 416.98739 679.32476 1353.8478 -521.54847 0 223400 -521.55182 -521.55182 -1.1506513 -0.57372744 -1.273888 -1.6043385 -521.55182 0 223500 -521.55182 -521.55182 2.1208859 -0.99038475 3.0040067 4.3490358 -521.55182 0 223600 -521.55182 -521.55182 0.37176386 0.19282609 -0.042794456 0.96525994 -521.55182 0 223700 -521.55182 -521.55182 -0.13764073 1.0729487 -0.87635329 -0.60951763 -521.55182 0 223800 -521.55182 -521.55182 -0.4644046 -0.61740864 -0.49745385 -0.27835131 -521.55182 0 223900 -521.55182 -521.55182 -0.51850461 -0.62181436 -0.23389401 -0.69980544 -521.55182 0 224000 -521.55182 -521.55182 -0.071554155 0.050354651 -0.062344773 -0.20267234 -521.55182 0 224100 -521.55182 -521.55182 -0.056412244 -0.053957941 -0.041411646 -0.073867145 -521.55182 0 224200 -521.55182 -521.55182 -7.9016919e-05 -8.5249255e-05 -7.6639672e-05 -7.5161829e-05 -521.55182 0 224300 -521.55182 -521.55182 1.2341188e-07 3.1914335e-07 -6.1295012e-10 5.1705236e-08 -521.55182 0 224354 -521.55182 -521.55182 2.2261405e-08 1.6093132e-08 1.4202704e-08 3.6488379e-08 -521.55182 0 Loop time of 1.12681 on 1 procs for 1054 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.548470877 -521.551818468 -521.551818468 Force two-norm initial, final = 1.1904 3.68183e-11 Force max component initial, final = 1.01033 2.72294e-11 Final line search alpha, max atom move = 1 2.72294e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96817 | 0.96817 | 0.96817 | 0.0 | 85.92 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 2.41 Comm | 0.032329 | 0.032329 | 0.032329 | 0.0 | 2.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.09 Other | | 0.09794 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 224354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224354 -521.5484 -521.5484 487.94225 326.29539 271.43131 866.10006 -521.5484 0 224400 -521.55018 -521.55018 -20.884826 -26.537651 -17.518556 -18.59827 -521.55018 0 224500 -521.55025 -521.55025 2.581894 0.27879036 4.8174919 2.6493996 -521.55025 0 224600 -521.55025 -521.55025 1.2998199 1.1197995 2.7487461 0.030914028 -521.55025 0 224700 -521.55025 -521.55025 1.5245792 2.7252641 2.0517154 -0.20324175 -521.55025 0 224800 -521.55025 -521.55025 0.24196826 0.77993721 -0.052482925 -0.0015495135 -521.55025 0 224900 -521.55025 -521.55025 0.29006482 0.40901097 0.45674452 0.0044389739 -521.55025 0 225000 -521.55025 -521.55025 0.44003617 -0.071514531 0.67460264 0.71702041 -521.55025 0 225100 -521.55025 -521.55025 -0.10578094 0.068131688 0.086673631 -0.47214813 -521.55025 0 225200 -521.55025 -521.55025 0.00070269363 0.00070675644 0.00058723941 0.00081408506 -521.55025 0 225223 -521.55025 -521.55025 -7.6383392e-05 0.00014683881 -1.271815e-05 -0.00036327083 -521.55025 0 Loop time of 0.960504 on 1 procs for 869 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 = -521.548398262 -521.550250822 -521.550250822 Force two-norm initial, final = 0.739678 2.95503e-07 Force max component initial, final = 0.64654 2.71173e-07 Final line search alpha, max atom move = 1 2.71173e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80833 | 0.80833 | 0.80833 | 0.0 | 84.16 Neigh | 0.037281 | 0.037281 | 0.037281 | 0.0 | 3.88 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 3.62 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.14 Other | | 0.07863 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 76 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 : 225223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225223 -521.52894 -521.52894 582.11306 478.0552 167.27877 1101.0052 -521.52894 0 225300 -521.53157 -521.53157 -10.476082 -8.6052879 -7.1884929 -15.634467 -521.53157 0 225400 -521.53161 -521.53161 -1.0705303 -2.1403846 0.80860403 -1.8798103 -521.53161 0 225500 -521.53161 -521.53161 -1.3758554 -2.2609748 -0.728796 -1.1377953 -521.53161 0 225600 -521.53161 -521.53161 0.8240922 0.88813896 0.78367214 0.80046549 -521.53161 0 225700 -521.53161 -521.53161 0.00061058396 0.04861677 -0.020229624 -0.026555394 -521.53161 0 225800 -521.53161 -521.53161 0.0080424373 -0.038767344 -0.0016195594 0.064514215 -521.53161 0 225900 -521.53161 -521.53161 -0.0092550914 -0.004514372 -0.0096580314 -0.013592871 -521.53161 0 226000 -521.53161 -521.53161 -0.00011844774 -8.289484e-05 -0.00013110438 -0.00014134401 -521.53161 0 226100 -521.53161 -521.53161 7.1654015e-09 2.7088713e-08 7.0132492e-09 -1.2605758e-08 -521.53161 0 226132 -521.53161 -521.53161 -3.0621171e-09 1.3972067e-09 2.7911394e-09 -1.3374697e-08 -521.53161 0 Loop time of 1.49471 on 1 procs for 909 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.528936085 -521.531606486 -521.531606486 Force two-norm initial, final = 0.927302 1.40405e-11 Force max component initial, final = 0.82205 9.98549e-12 Final line search alpha, max atom move = 1 9.98549e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 88.42 Neigh | 0.042288 | 0.042288 | 0.042288 | 0.0 | 2.83 Comm | 0.03073 | 0.03073 | 0.03073 | 0.0 | 2.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.09888 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 226132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226132 -521.49512 -521.49512 572.81945 448.16406 77.27341 1193.0209 -521.49512 0 226200 -521.498 -521.498 93.47132 78.927231 48.341168 153.14556 -521.498 0 226300 -521.49803 -521.49803 16.699858 14.978897 14.699694 20.420982 -521.49803 0 226400 -521.49803 -521.49803 0.33283884 0.90763596 0.82679396 -0.73591341 -521.49803 0 226500 -521.49803 -521.49803 -1.2978121 -1.2482714 -1.4794043 -1.1657607 -521.49803 0 226600 -521.49803 -521.49803 2.4062699e-05 0.00045717248 -3.2869842e-05 -0.00035211454 -521.49803 0 226700 -521.49803 -521.49803 5.2030718e-07 9.4333974e-07 4.0212683e-07 2.1545498e-07 -521.49803 0 226754 -521.49803 -521.49803 -1.7617478e-07 -1.8767895e-07 -1.2795908e-07 -2.1288629e-07 -521.49803 0 Loop time of 0.756776 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.495120078 -521.498029012 -521.498029012 Force two-norm initial, final = 0.97586 2.40025e-10 Force max component initial, final = 0.890945 1.58969e-10 Final line search alpha, max atom move = 1 1.58969e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62519 | 0.62519 | 0.62519 | 0.0 | 82.61 Neigh | 0.042365 | 0.042365 | 0.042365 | 0.0 | 5.60 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 3.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.06569 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 226754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226754 -521.4517 -521.4517 577.12879 426.26333 77.193041 1227.93 -521.4517 0 226800 -521.45447 -521.45447 34.749538 34.799572 48.208031 21.24101 -521.45447 0 226900 -521.45458 -521.45458 -0.36167798 0.090401631 -0.76389789 -0.41153767 -521.45458 0 227000 -521.45458 -521.45458 0.32451787 1.4246561 -0.95566922 0.50456669 -521.45458 0 227100 -521.45458 -521.45458 0.28654026 0.14323263 0.38545975 0.3309284 -521.45458 0 227200 -521.45458 -521.45458 0.0021107746 0.13494699 -0.027264025 -0.10135064 -521.45458 0 227231 -521.45458 -521.45458 -0.11447194 -0.11545239 -0.10923639 -0.11872704 -521.45458 0 Loop time of 0.88121 on 1 procs for 477 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 = -521.451701655 -521.45457665 -521.45457665 Force two-norm initial, final = 0.992834 0.000162444 Force max component initial, final = 0.917215 8.86762e-05 Final line search alpha, max atom move = 1 8.86762e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70343 | 0.70343 | 0.70343 | 0.0 | 79.83 Neigh | 0.076627 | 0.076627 | 0.076627 | 0.0 | 8.70 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 2.09 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.08212 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 227231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227231 -521.40567 -521.40567 611.64743 480.84969 164.32248 1189.7701 -521.40567 0 227300 -521.40819 -521.40819 -22.480295 20.103849 -73.730833 -13.8139 -521.40819 0 227400 -521.40825 -521.40825 -28.527949 -26.911699 -11.186868 -47.48528 -521.40825 0 227500 -521.40825 -521.40825 0.0053425131 0.010158879 0.0035124847 0.0023561759 -521.40825 0 227600 -521.40825 -521.40825 0.0017776376 0.0077103784 0.0033608334 -0.0057382989 -521.40825 0 227618 -521.40825 -521.40825 0.011735897 0.053418293 -0.0010179259 -0.017192676 -521.40825 0 Loop time of 0.715793 on 1 procs for 387 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 = -521.405669413 -521.408254796 -521.408254796 Force two-norm initial, final = 0.983593 4.21315e-05 Force max component initial, final = 0.888911 3.99179e-05 Final line search alpha, max atom move = 1 3.99179e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59801 | 0.59801 | 0.59801 | 0.0 | 83.54 Neigh | 0.048239 | 0.048239 | 0.048239 | 0.0 | 6.74 Comm | 0.02842 | 0.02842 | 0.02842 | 0.0 | 3.97 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.06 Other | | 0.04062 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 227618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227618 -521.36311 -521.36311 586.19457 507.76688 246.45827 1004.3585 -521.36311 0 227700 -521.36494 -521.36494 -34.427154 -35.615255 -50.639881 -17.026328 -521.36494 0 227800 -521.36496 -521.36496 0.92749437 0.56542519 0.91015881 1.3068991 -521.36496 0 227900 -521.36497 -521.36497 -0.0086906786 0.024327315 0.0077292343 -0.058128585 -521.36497 0 228000 -521.36497 -521.36497 0.0035304547 0.0075015197 -0.0033967184 0.0064865627 -521.36497 0 228100 -521.36497 -521.36497 4.5416873e-07 4.3663072e-07 -1.771674e-07 1.1030429e-06 -521.36497 0 228167 -521.36497 -521.36497 3.0529023e-07 2.7330859e-07 1.7592885e-07 4.6663326e-07 -521.36497 0 Loop time of 1.10015 on 1 procs for 549 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 = -521.363108845 -521.364965008 -521.364965008 Force two-norm initial, final = 0.873992 4.26122e-10 Force max component initial, final = 0.750565 3.48716e-10 Final line search alpha, max atom move = 1 3.48716e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95115 | 0.95115 | 0.95115 | 0.0 | 86.46 Neigh | 0.041845 | 0.041845 | 0.041845 | 0.0 | 3.80 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 2.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.07363 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 228167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228167 -521.3262 -521.3262 427.9707 378.53586 233.01733 672.35891 -521.3262 0 228200 -521.327 -521.327 -28.492795 152.24285 -134.28555 -103.43569 -521.327 0 228300 -521.32708 -521.32708 -0.81479264 -6.8119439 0.48246641 3.8850996 -521.32708 0 228400 -521.32708 -521.32708 -0.022502632 -0.01177532 -0.052407561 -0.0033250139 -521.32708 0 228500 -521.32708 -521.32708 2.3575979e-05 6.5901917e-05 -3.0236916e-05 3.5062937e-05 -521.32708 0 228600 -521.32708 -521.32708 -2.602932e-08 1.8383784e-07 -3.3578211e-07 7.3856308e-08 -521.32708 0 228647 -521.32708 -521.32708 2.9366312e-08 2.6968019e-08 3.0020373e-08 3.1110543e-08 -521.32708 0 Loop time of 0.757157 on 1 procs for 480 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 = -521.326198409 -521.327078203 -521.327078203 Force two-norm initial, final = 0.61101 4.31296e-11 Force max component initial, final = 0.502572 2.32547e-11 Final line search alpha, max atom move = 1 2.32547e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61876 | 0.61876 | 0.61876 | 0.0 | 81.72 Neigh | 0.072709 | 0.072709 | 0.072709 | 0.0 | 9.60 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.27 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.04784 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 228647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228647 -521.29435 -521.29435 191.99649 125.69738 126.90755 323.38453 -521.29435 0 228700 -521.29454 -521.29454 -6.5237018 -3.6980377 -4.7391859 -11.133882 -521.29454 0 228800 -521.29455 -521.29455 -0.19922516 -0.40418008 -0.26257043 0.069075025 -521.29455 0 228900 -521.29455 -521.29455 -0.413824 -0.56768101 -0.50672239 -0.16706861 -521.29455 0 228905 -521.29455 -521.29455 0.29070053 0.27301279 0.12444282 0.47464599 -521.29455 0 Loop time of 0.312609 on 1 procs for 258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294345763 -521.294546038 -521.294546038 Force two-norm initial, final = 0.280063 0.000469986 Force max component initial, final = 0.241761 0.000354843 Final line search alpha, max atom move = 1 0.000354843 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25189 | 0.25189 | 0.25189 | 0.0 | 80.58 Neigh | 0.024998 | 0.024998 | 0.024998 | 0.0 | 8.00 Comm | 0.0095742 | 0.0095742 | 0.0095742 | 0.0 | 3.06 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.09 Other | | 0.02581 | | | 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 = 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 : 228905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228905 -521.26772 -521.26772 3.636408 -91.875108 0.44994782 102.33438 -521.26772 0 229000 -521.26774 -521.26774 -0.010248212 -0.019155696 0.014614292 -0.026203231 -521.26774 0 229100 -521.26774 -521.26774 0.0055740921 0.020107412 -0.0031194938 -0.00026564151 -521.26774 0 229200 -521.26774 -521.26774 0.011342813 0.009704456 0.017325363 0.006998619 -521.26774 0 229300 -521.26774 -521.26774 1.0879249e-05 9.4535293e-05 0.00023944883 -0.00030134638 -521.26774 0 229400 -521.26774 -521.26774 2.5210996e-07 1.2952726e-07 -1.5335718e-07 7.801598e-07 -521.26774 0 229441 -521.26774 -521.26774 2.9551423e-08 7.2872701e-08 -1.7626344e-08 3.3407912e-08 -521.26774 0 Loop time of 1.1322 on 1 procs for 536 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 = -521.267720783 -521.267739694 -521.267739694 Force two-norm initial, final = 0.104336 7.47235e-11 Force max component initial, final = 0.0765106 5.44855e-11 Final line search alpha, max atom move = 1 5.44855e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 89.24 Neigh | 0.0038662 | 0.0038662 | 0.0038662 | 0.0 | 0.34 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 1.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.1001 | | | 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: 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 = 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 : 229441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229441 -521.24853 -521.24853 -56.594427 -149.47757 -76.169085 55.863371 -521.24853 0 229500 -521.24864 -521.24864 0.0099089715 0.26956429 0.055106966 -0.29494434 -521.24864 0 229600 -521.24864 -521.24864 -0.6461199 -0.42375703 -1.0974685 -0.41713418 -521.24864 0 229700 -521.24864 -521.24864 -0.37501299 -0.30245585 -0.27456003 -0.5480231 -521.24864 0 229800 -521.24864 -521.24864 -0.075085484 -0.13992172 -0.13830369 0.05296896 -521.24864 0 229900 -521.24864 -521.24864 -0.042315081 -0.085314456 -0.026963657 -0.014667131 -521.24864 0 230000 -521.24864 -521.24864 -0.00020032385 -0.00019680554 -0.00016865743 -0.0002355086 -521.24864 0 230100 -521.24864 -521.24864 -1.6738264e-06 -2.0138224e-06 -1.6561482e-06 -1.3515087e-06 -521.24864 0 230200 -521.24864 -521.24864 -1.8875802e-08 4.2414974e-08 -1.4340923e-07 4.4366855e-08 -521.24864 0 230243 -521.24864 -521.24864 4.7127478e-09 2.6005714e-09 4.4398509e-09 7.0978211e-09 -521.24864 0 Loop time of 1.59507 on 1 procs for 802 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.248532633 -521.248642729 -521.248642729 Force two-norm initial, final = 0.141 9.86912e-12 Force max component initial, final = 0.111758 5.30641e-12 Final line search alpha, max atom move = 1 5.30641e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 84.15 Neigh | 0.043617 | 0.043617 | 0.043617 | 0.0 | 2.73 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 2.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.1723 | | | 10.80 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: 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 = 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 : 230243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230243 -521.2394 -521.2394 11.989915 -29.696115 -55.569307 121.23517 -521.2394 0 230300 -521.23963 -521.23963 13.833213 1.7640275 19.364493 20.371119 -521.23963 0 230400 -521.23963 -521.23963 0.87458676 0.59496487 1.1547898 0.87400566 -521.23963 0 230500 -521.23963 -521.23963 0.18466582 0.016294378 0.30848825 0.22921482 -521.23963 0 230600 -521.23963 -521.23963 0.13224526 0.21410054 0.54022391 -0.35758867 -521.23963 0 230700 -521.23963 -521.23963 -0.0025982735 -0.0027087621 -0.0026300949 -0.0024559636 -521.23963 0 230800 -521.23963 -521.23963 -4.0584447e-07 -6.95696e-08 -2.0889657e-07 -9.3906723e-07 -521.23963 0 230900 -521.23963 -521.23963 2.5496855e-08 2.0644839e-08 -3.1981103e-08 8.7826829e-08 -521.23963 0 230926 -521.23963 -521.23963 1.1592902e-10 -1.1719135e-09 1.878944e-09 -3.5924346e-10 -521.23963 0 Loop time of 1.17833 on 1 procs for 683 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.239398674 -521.239634429 -521.239634429 Force two-norm initial, final = 0.125442 8.88904e-12 Force max component initial, final = 0.0906392 2.35298e-12 Final line search alpha, max atom move = 1 2.35298e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 88.88 Neigh | 0.016475 | 0.016475 | 0.016475 | 0.0 | 1.40 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 3.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.07723 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 230926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230926 -521.24082 -521.24082 118.95093 141.67608 48.656034 166.52067 -521.24082 0 231000 -521.24115 -521.24115 0.27213566 0.31172748 0.24682418 0.25785532 -521.24115 0 231100 -521.24115 -521.24115 0.2448854 0.37141736 0.33229744 0.030941404 -521.24115 0 231200 -521.24115 -521.24115 0.26288843 0.3216063 0.31891054 0.14814844 -521.24115 0 231300 -521.24115 -521.24115 -0.082945239 -0.11121815 -0.080585244 -0.057032324 -521.24115 0 231400 -521.24115 -521.24115 0.0022283111 0.0048306312 0.0014338624 0.00042043963 -521.24115 0 231413 -521.24115 -521.24115 -0.00013014862 -0.00023192123 0.0003583143 -0.00051683894 -521.24115 0 Loop time of 1.1495 on 1 procs for 487 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.240817028 -521.241147822 -521.241147822 Force two-norm initial, final = 0.188703 8.42001e-07 Force max component initial, final = 0.124493 3.86394e-07 Final line search alpha, max atom move = 1 3.86394e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 90.30 Neigh | 0.023832 | 0.023832 | 0.023832 | 0.0 | 2.07 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 1.95 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.006001 | 0.006001 | 0.006001 | 0.0 | 0.52 Other | | 0.05913 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 231413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231413 -521.24983 -521.24983 151.35247 195.73158 161.1843 97.141541 -521.24983 0 231500 -521.25029 -521.25029 2.4943252 2.3012933 2.2073286 2.9743537 -521.25029 0 231600 -521.2503 -521.2503 -1.6754717 -1.6889359 -1.7746225 -1.5628567 -521.2503 0 231700 -521.2503 -521.2503 -0.49701499 -0.59174872 -0.27148198 -0.62781427 -521.2503 0 231800 -521.2503 -521.2503 -0.089996217 -0.086985278 -0.10068297 -0.082320403 -521.2503 0 231900 -521.2503 -521.2503 -0.0019899567 -0.0015785694 -0.0028913317 -0.0014999691 -521.2503 0 232000 -521.2503 -521.2503 3.8704221e-07 6.3709596e-07 2.8037869e-07 2.4365199e-07 -521.2503 0 232100 -521.2503 -521.2503 4.5441079e-09 -3.8010993e-10 3.829527e-09 1.0182907e-08 -521.2503 0 232109 -521.2503 -521.2503 -1.6170545e-08 -1.7792508e-08 -1.4191446e-08 -1.6527682e-08 -521.2503 0 Loop time of 1.24706 on 1 procs for 696 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 = -521.249832241 -521.250295388 -521.250295388 Force two-norm initial, final = 0.225267 2.4202e-11 Force max component initial, final = 0.146332 1.33015e-11 Final line search alpha, max atom move = 1 1.33015e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 82.99 Neigh | 0.052203 | 0.052203 | 0.052203 | 0.0 | 4.19 Comm | 0.023176 | 0.023176 | 0.023176 | 0.0 | 1.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.1357 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 232109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232109 -521.26134 -521.26134 74.46468 93.578617 203.47056 -73.655134 -521.26134 0 232200 -521.26205 -521.26205 12.843436 15.392338 7.3468391 15.79113 -521.26205 0 232300 -521.26205 -521.26205 -0.24979923 -0.73238247 0.30603325 -0.32304848 -521.26205 0 232400 -521.26205 -521.26205 -0.091767638 -0.066162601 -0.14215582 -0.066984488 -521.26205 0 232500 -521.26205 -521.26205 0.0069214865 0.009556073 -0.019218511 0.030426898 -521.26205 0 232511 -521.26205 -521.26205 -0.0022129677 0.010516444 0.033504579 -0.050659926 -521.26205 0 Loop time of 0.631471 on 1 procs for 402 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 = -521.261336901 -521.262054413 -521.262054413 Force two-norm initial, final = 0.206918 4.6518e-05 Force max component initial, final = 0.152116 3.7876e-05 Final line search alpha, max atom move = 1 3.7876e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50126 | 0.50126 | 0.50126 | 0.0 | 79.38 Neigh | 0.053927 | 0.053927 | 0.053927 | 0.0 | 8.54 Comm | 0.031735 | 0.031735 | 0.031735 | 0.0 | 5.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.04392 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 232511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232511 -521.27086 -521.27086 -52.718252 -44.218112 143.26271 -257.19936 -521.27086 0 232600 -521.27186 -521.27186 33.071421 28.332614 46.034749 24.846899 -521.27186 0 232700 -521.27187 -521.27187 0.88345284 -1.2985915 1.5099228 2.4390272 -521.27187 0 232800 -521.27187 -521.27187 0.091643474 0.11109934 0.21615256 -0.052321473 -521.27187 0 232900 -521.27187 -521.27187 0.11963451 0.1097657 0.13936657 0.10977128 -521.27187 0 232903 -521.27187 -521.27187 -0.063318979 -0.065016163 -0.07015949 -0.054781283 -521.27187 0 Loop time of 0.612898 on 1 procs for 392 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 = -521.270859663 -521.271869863 -521.271869863 Force two-norm initial, final = 0.250516 8.26782e-05 Force max component initial, final = 0.192272 5.24389e-05 Final line search alpha, max atom move = 1 5.24389e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53449 | 0.53449 | 0.53449 | 0.0 | 87.21 Neigh | 0.020986 | 0.020986 | 0.020986 | 0.0 | 3.42 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.07 Other | | 0.04269 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 232903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232903 -521.27618 -521.27618 -124.50308 -40.761852 19.159243 -351.90662 -521.27618 0 233000 -521.27718 -521.27718 -7.7505607 6.7466296 -27.108941 -2.889371 -521.27718 0 233100 -521.27718 -521.27718 -0.01418271 -0.23429535 0.18657309 0.0051741282 -521.27718 0 233200 -521.27718 -521.27718 -0.020753025 -0.048002722 -0.001257143 -0.01299921 -521.27718 0 233300 -521.27718 -521.27718 -0.00026273356 0.078686218 -0.042692028 -0.036782391 -521.27718 0 233391 -521.27718 -521.27718 -5.3256186e-05 -5.3910138e-05 -4.9393024e-05 -5.6465397e-05 -521.27718 0 Loop time of 0.918321 on 1 procs for 488 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 = -521.276179099 -521.277179267 -521.277179267 Force two-norm initial, final = 0.285636 6.94231e-08 Force max component initial, final = 0.263038 4.22083e-08 Final line search alpha, max atom move = 1 4.22083e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75028 | 0.75028 | 0.75028 | 0.0 | 81.70 Neigh | 0.059176 | 0.059176 | 0.059176 | 0.0 | 6.44 Comm | 0.029411 | 0.029411 | 0.029411 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.07883 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 233391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233391 -521.27701 -521.27701 -97.966958 139.66273 -105.66917 -327.89444 -521.27701 0 233400 -521.27738 -521.27738 -4.9582456 -210.38345 73.363587 122.14513 -521.27738 0 233500 -521.27759 -521.27759 -8.6317308 -4.3579497 -4.196342 -17.340901 -521.27759 0 233600 -521.27759 -521.27759 -0.13823454 1.5911762 -2.2641829 0.25830317 -521.27759 0 233700 -521.27759 -521.27759 -0.15361985 -0.090121018 -0.28962218 -0.081116359 -521.27759 0 233728 -521.27759 -521.27759 -0.15538271 -0.20354859 -0.12007448 -0.14252508 -521.27759 0 Loop time of 0.909903 on 1 procs for 337 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 = -521.27700673 -521.277590767 -521.277590767 Force two-norm initial, final = 0.287799 0.000228631 Force max component initial, final = 0.245053 0.000152091 Final line search alpha, max atom move = 1 0.000152091 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6653 | 0.6653 | 0.6653 | 0.0 | 73.12 Neigh | 0.1449 | 0.1449 | 0.1449 | 0.0 | 15.92 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 1.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.04 Other | | 0.08522 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233728 -521.27453 -521.27453 -18.918347 355.40078 -180.92254 -231.23328 -521.27453 0 233800 -521.27468 -521.27468 -40.846322 -40.22903 -35.199969 -47.109967 -521.27468 0 233900 -521.27468 -521.27468 -0.91616743 0.015430703 -1.3534114 -1.4105216 -521.27468 0 234000 -521.27468 -521.27468 0.21000698 0.37176342 0.10147785 0.15677968 -521.27468 0 234100 -521.27468 -521.27468 -0.052611794 -0.066638211 -0.029598375 -0.061598795 -521.27468 0 234200 -521.27468 -521.27468 -0.11245665 -0.14693074 -0.10068313 -0.089756083 -521.27468 0 234300 -521.27468 -521.27468 -0.0090418059 -0.0079911453 -0.0079242395 -0.011210033 -521.27468 0 234400 -521.27468 -521.27468 -0.0073061035 -0.0040048134 0.002109222 -0.020022719 -521.27468 0 234500 -521.27468 -521.27468 -0.0002705256 -0.00027420028 -0.00027246733 -0.00026490918 -521.27468 0 234600 -521.27468 -521.27468 1.3726645e-09 -2.3327979e-08 1.4817979e-08 1.2627994e-08 -521.27468 0 234602 -521.27468 -521.27468 -5.647385e-10 1.046259e-08 -8.6015305e-09 -3.555275e-09 -521.27468 0 Loop time of 2.1148 on 1 procs for 874 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 = -521.274529746 -521.274681981 -521.274681981 Force two-norm initial, final = 0.34572 1.23578e-11 Force max component initial, final = 0.265577 7.81681e-12 Final line search alpha, max atom move = 1 7.81681e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7992 | 1.7992 | 1.7992 | 0.0 | 85.08 Neigh | 0.065906 | 0.065906 | 0.065906 | 0.0 | 3.12 Comm | 0.042243 | 0.042243 | 0.042243 | 0.0 | 2.00 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.05 Other | | 0.2062 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 234602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234602 -521.27132 -521.27132 18.780412 359.91824 -189.39077 -114.18623 -521.27132 0 234700 -521.27143 -521.27143 0.3168393 0.59103479 0.3143316 0.045151501 -521.27143 0 234800 -521.27143 -521.27143 0.09269831 -0.0092542881 0.24333515 0.044014071 -521.27143 0 234805 -521.27143 -521.27143 -0.092826149 -0.16472688 0.077011661 -0.19076323 -521.27143 0 Loop time of 0.47257 on 1 procs for 203 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 = -521.271318302 -521.271429092 -521.271429092 Force two-norm initial, final = 0.318714 0.000289138 Force max component initial, final = 0.268939 0.000142551 Final line search alpha, max atom move = 1 0.000142551 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42769 | 0.42769 | 0.42769 | 0.0 | 90.50 Neigh | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.30 Comm | 0.0066223 | 0.0066223 | 0.0066223 | 0.0 | 1.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Other | | 0.03659 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 234805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234805 -521.26976 -521.26976 -24.795172 57.64043 -148.74386 16.71791 -521.26976 0 234900 -521.27025 -521.27025 -6.0313856 -8.8120001 1.7313377 -11.013494 -521.27025 0 235000 -521.27025 -521.27025 0.2091929 0.25710502 0.10849646 0.26197723 -521.27025 0 235100 -521.27025 -521.27025 -2.5424845e-05 -5.382993e-05 -0.00017986937 0.00015742476 -521.27025 0 235200 -521.27025 -521.27025 8.0645132e-06 1.0614978e-05 5.353171e-06 8.2253902e-06 -521.27025 0 235272 -521.27025 -521.27025 -4.3703475e-08 8.8014148e-09 -1.2252462e-07 -1.7387219e-08 -521.27025 0 Loop time of 1.08532 on 1 procs for 467 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 = -521.269762402 -521.270250175 -521.270250175 Force two-norm initial, final = 0.153882 9.28996e-11 Force max component initial, final = 0.111147 9.15629e-11 Final line search alpha, max atom move = 1 9.15629e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85484 | 0.85484 | 0.85484 | 0.0 | 78.76 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 2.15 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 2.52 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.1792 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 235272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235272 -521.2694 -521.2694 -51.685469 -289.53647 -83.667949 218.14801 -521.2694 0 235300 -521.27061 -521.27061 -120.07882 -34.280638 -217.68673 -108.26909 -521.27061 0 235400 -521.27066 -521.27066 -45.08312 -35.222109 -38.722264 -61.304988 -521.27066 0 235500 -521.27067 -521.27067 -0.68656042 -0.61463658 -0.88718155 -0.55786314 -521.27067 0 235600 -521.27067 -521.27067 0.066375289 0.075240733 0.071181416 0.052703716 -521.27067 0 235645 -521.27067 -521.27067 0.01618967 0.014778326 0.015850282 0.017940403 -521.27067 0 Loop time of 0.882207 on 1 procs for 373 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 = -521.269402533 -521.270666984 -521.270666984 Force two-norm initial, final = 0.315472 2.12365e-05 Force max component initial, final = 0.216363 1.34053e-05 Final line search alpha, max atom move = 1 1.34053e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70653 | 0.70653 | 0.70653 | 0.0 | 80.09 Neigh | 0.097483 | 0.097483 | 0.097483 | 0.0 | 11.05 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 1.54 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Other | | 0.06412 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 235645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235645 -521.26715 -521.26715 74.708722 -290.1262 -13.590193 527.84255 -521.26715 0 235700 -521.26969 -521.26969 -3.8800183 0.16182795 -1.2388258 -10.563057 -521.26969 0 235800 -521.26971 -521.26971 8.8511023 12.508891 11.483555 2.5608605 -521.26971 0 235900 -521.26971 -521.26971 -0.011319178 -0.012026751 -0.0015211642 -0.02040962 -521.26971 0 236000 -521.26971 -521.26971 -3.7004322e-05 -3.7047455e-05 -3.7465802e-05 -3.6499709e-05 -521.26971 0 236003 -521.26971 -521.26971 -0.0001145958 -9.1020819e-05 -0.00012035068 -0.00013241592 -521.26971 0 Loop time of 0.8392 on 1 procs for 358 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267146415 -521.269714754 -521.269714754 Force two-norm initial, final = 0.495823 1.50082e-07 Force max component initial, final = 0.394475 9.89479e-08 Final line search alpha, max atom move = 1 9.89479e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69516 | 0.69516 | 0.69516 | 0.0 | 82.84 Neigh | 0.046472 | 0.046472 | 0.046472 | 0.0 | 5.54 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 4.71 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.04 Other | | 0.0576 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 236003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236003 -521.25975 -521.25975 292.9916 -1.846374 29.618447 851.20272 -521.25975 0 236100 -521.26383 -521.26383 5.8570103 6.544313 6.1990906 4.8276274 -521.26383 0 236200 -521.26384 -521.26384 0.2548731 0.8450166 0.79238625 -0.87278355 -521.26384 0 236300 -521.26384 -521.26384 -0.081611822 -0.45460542 0.11749774 0.092272216 -521.26384 0 236400 -521.26384 -521.26384 0.002787132 0.14512174 -0.0025711628 -0.13418918 -521.26384 0 236443 -521.26384 -521.26384 -0.0061324544 -0.013254264 -0.0039695708 -0.0011735285 -521.26384 0 Loop time of 0.729298 on 1 procs for 440 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 = -521.259750623 -521.263842398 -521.263842398 Force two-norm initial, final = 0.687915 1.03943e-05 Force max component initial, final = 0.636224 9.90981e-06 Final line search alpha, max atom move = 1 9.90981e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50815 | 0.50815 | 0.50815 | 0.0 | 69.68 Neigh | 0.14219 | 0.14219 | 0.14219 | 0.0 | 19.50 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.52 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.06004 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 134 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 : 236443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236443 -521.24634 -521.24634 419.08126 195.45773 29.475635 1032.3104 -521.24634 0 236500 -521.25115 -521.25115 -158.88157 -150.91591 -290.75956 -34.969237 -521.25115 0 236600 -521.25126 -521.25126 2.589722 3.7512754 1.943314 2.0745766 -521.25126 0 236700 -521.25126 -521.25126 -0.31419808 -0.33729749 -0.4949798 -0.11031697 -521.25126 0 236800 -521.25126 -521.25126 0.034446384 1.7430794 -0.86029211 -0.77944815 -521.25126 0 236900 -521.25126 -521.25126 -0.07073795 -0.067812741 -0.079224364 -0.065176744 -521.25126 0 237000 -521.25126 -521.25126 3.2817578e-06 2.2338423e-06 4.2075282e-06 3.4039028e-06 -521.25126 0 237019 -521.25126 -521.25126 -8.3119298e-08 -8.0281877e-08 -8.368384e-08 -8.5392175e-08 -521.25126 0 Loop time of 0.866968 on 1 procs for 576 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 = -521.246335427 -521.251263465 -521.251263465 Force two-norm initial, final = 0.836505 1.24012e-10 Force max component initial, final = 0.771758 6.38349e-11 Final line search alpha, max atom move = 1 6.38349e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69251 | 0.69251 | 0.69251 | 0.0 | 79.88 Neigh | 0.062707 | 0.062707 | 0.062707 | 0.0 | 7.23 Comm | 0.06049 | 0.06049 | 0.06049 | 0.0 | 6.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.05058 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 237019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237019 -521.2277 -521.2277 357.63775 94.85744 -14.422393 992.4782 -521.2277 0 237100 -521.23219 -521.23219 -5.1031187 0.46104874 -0.74750768 -15.022897 -521.23219 0 237200 -521.23221 -521.23221 -1.0794332 -2.5082346 -2.7720432 2.0419783 -521.23221 0 237300 -521.23221 -521.23221 0.33214078 0.74498973 0.44089237 -0.18945977 -521.23221 0 237400 -521.23221 -521.23221 0.012759293 0.18136511 -0.13968508 -0.0034021525 -521.23221 0 237500 -521.23221 -521.23221 -0.0072818879 -0.0066335118 -0.007427793 -0.0077843588 -521.23221 0 237600 -521.23221 -521.23221 1.5760724e-07 -1.0674274e-06 1.7616974e-06 -2.2144832e-07 -521.23221 0 237672 -521.23221 -521.23221 -1.5595547e-07 -2.4199011e-07 -1.0248052e-07 -1.2339579e-07 -521.23221 0 Loop time of 1.08641 on 1 procs for 653 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 = -521.227695094 -521.232205431 -521.232205431 Force two-norm initial, final = 0.79576 2.27304e-10 Force max component initial, final = 0.742167 1.81009e-10 Final line search alpha, max atom move = 1 1.81009e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94122 | 0.94122 | 0.94122 | 0.0 | 86.64 Neigh | 0.034399 | 0.034399 | 0.034399 | 0.0 | 3.17 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 3.41 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.07297 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 237672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237672 -521.20463 -521.20463 173.93916 -179.62316 -80.465895 781.90654 -521.20463 0 237700 -521.20785 -521.20785 -338.98099 -277.44875 -443.1841 -296.31013 -521.20785 0 237800 -521.20795 -521.20795 -6.7374268 -7.6251696 -7.4450816 -5.1420292 -521.20795 0 237900 -521.20795 -521.20795 0.0039376153 0.0042485357 0.0085323803 -0.0009680702 -521.20795 0 238000 -521.20795 -521.20795 3.3411219e-06 1.1673625e-05 4.4700793e-05 -4.6351053e-05 -521.20795 0 238040 -521.20795 -521.20795 1.3147371e-05 1.3033151e-05 1.3300637e-05 1.3108326e-05 -521.20795 0 Loop time of 0.95027 on 1 procs for 368 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.204625602 -521.207950817 -521.207950817 Force two-norm initial, final = 0.651025 1.70529e-08 Force max component initial, final = 0.584837 9.95004e-09 Final line search alpha, max atom move = 1 9.95004e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74252 | 0.74252 | 0.74252 | 0.0 | 78.14 Neigh | 0.087907 | 0.087907 | 0.087907 | 0.0 | 9.25 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 1.55 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.1046 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 238040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238040 -521.17788 -521.17788 -14.711878 -417.97188 -135.88637 509.72262 -521.17788 0 238100 -521.18 -521.18 -10.615252 24.265779 -45.767481 -10.344054 -521.18 0 238200 -521.18003 -521.18003 -0.032610324 0.015339118 -0.15432812 0.04115803 -521.18003 0 238300 -521.18003 -521.18003 0.012254734 -0.043834672 0.062558811 0.018040062 -521.18003 0 238339 -521.18003 -521.18003 -0.081665995 -0.074300685 -0.099478911 -0.07121839 -521.18003 0 Loop time of 0.701479 on 1 procs for 299 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 = -521.177879058 -521.180026369 -521.180026369 Force two-norm initial, final = 0.543798 0.000110166 Force max component initial, final = 0.381315 7.44245e-05 Final line search alpha, max atom move = 1 7.44245e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.577 | 0.577 | 0.577 | 0.0 | 82.25 Neigh | 0.041888 | 0.041888 | 0.041888 | 0.0 | 5.97 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.79 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.04 Other | | 0.06268 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 238339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238339 -521.14817 -521.14817 -129.74941 -507.8133 -165.86658 284.43165 -521.14817 0 238400 -521.14949 -521.14949 4.4286878 25.380877 -21.972048 9.8772342 -521.14949 0 238500 -521.1495 -521.1495 -0.22715162 -0.014543801 0.30527548 -0.97218655 -521.1495 0 238600 -521.1495 -521.1495 -0.16527915 -0.24293813 -0.94426289 0.69136357 -521.1495 0 238631 -521.1495 -521.1495 0.0061174914 0.0094386269 0.00733308 0.0015807674 -521.1495 0 Loop time of 0.631191 on 1 procs for 292 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 = -521.148168343 -521.149502589 -521.149502589 Force two-norm initial, final = 0.483501 2.02876e-05 Force max component initial, final = 0.379921 7.0627e-06 Final line search alpha, max atom move = 1 7.0627e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55356 | 0.55356 | 0.55356 | 0.0 | 87.70 Neigh | 0.015018 | 0.015018 | 0.015018 | 0.0 | 2.38 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 1.45 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.05 Other | | 0.05308 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 238631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238631 -521.11653 -521.11653 -163.98956 -486.13149 -180.12013 174.28294 -521.11653 0 238700 -521.11737 -521.11737 0.83656929 -1.0397052 -1.0284163 4.5778294 -521.11737 0 238800 -521.11737 -521.11737 -0.23918879 -0.2984033 -0.055250059 -0.36391302 -521.11737 0 238900 -521.11737 -521.11737 0.44154859 0.37333949 0.43651215 0.51479411 -521.11737 0 239000 -521.11737 -521.11737 -0.0026695347 -0.0071603443 0.0028984139 -0.0037466736 -521.11737 0 239100 -521.11737 -521.11737 0.0040301929 0.0057909301 0.0039115778 0.0023880707 -521.11737 0 239200 -521.11737 -521.11737 1.204853e-07 -6.1372272e-07 3.4252232e-06 -2.4500446e-06 -521.11737 0 239257 -521.11737 -521.11737 5.1241548e-10 -5.8415598e-10 1.3340266e-08 -1.1218864e-08 -521.11737 0 Loop time of 1.31405 on 1 procs for 626 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 = -521.116533184 -521.117368286 -521.117368286 Force two-norm initial, final = 0.431687 1.79524e-11 Force max component initial, final = 0.363715 9.98105e-12 Final line search alpha, max atom move = 1 9.98105e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 89.81 Neigh | 0.017669 | 0.017669 | 0.017669 | 0.0 | 1.34 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 1.45 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.09644 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 239257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239257 -521.08518 -521.08518 -142.15498 -426.38038 -191.18969 191.10512 -521.08518 0 239300 -521.0857 -521.0857 -9.1116467 -8.7386535 -8.74477 -9.8515166 -521.0857 0 239400 -521.08571 -521.08571 1.2534819 1.2419538 1.045834 1.4726579 -521.08571 0 239500 -521.08571 -521.08571 0.0077347273 0.0092603297 0.0065754058 0.0073684463 -521.08571 0 239600 -521.08571 -521.08571 -4.7643646e-08 -4.2977228e-07 1.2549396e-07 1.6134739e-07 -521.08571 0 239647 -521.08571 -521.08571 2.2676109e-08 2.0573021e-08 1.1596387e-07 -6.8508565e-08 -521.08571 0 Loop time of 0.479001 on 1 procs for 390 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 = -521.085183563 -521.085707561 -521.085707561 Force two-norm initial, final = 0.392109 2.24693e-10 Force max component initial, final = 0.319017 8.6766e-11 Final line search alpha, max atom move = 1 8.6766e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39091 | 0.39091 | 0.39091 | 0.0 | 81.61 Neigh | 0.035279 | 0.035279 | 0.035279 | 0.0 | 7.37 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 2.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.08 Other | | 0.03901 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 239647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239647 -521.05784 -521.05784 -60.279783 -302.27918 -184.70353 306.14336 -521.05784 0 239700 -521.0582 -521.0582 1.6923245 1.936186 1.7430546 1.3977327 -521.0582 0 239800 -521.05821 -521.05821 0.011736145 -0.21474789 -0.84812651 1.0980828 -521.05821 0 239900 -521.05821 -521.05821 0.19596639 0.02640068 -0.27254308 0.83404157 -521.05821 0 240000 -521.05821 -521.05821 -4.8031025e-07 -0.00046373779 0.0013471875 -0.00088489065 -521.05821 0 240100 -521.05821 -521.05821 -1.9383208e-08 -3.2752445e-08 -2.682207e-08 1.42489e-09 -521.05821 0 240104 -521.05821 -521.05821 -2.3075157e-09 -1.4174832e-08 -3.2729784e-08 3.9982069e-08 -521.05821 0 Loop time of 0.72419 on 1 procs for 457 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 = -521.057840324 -521.058206138 -521.058206138 Force two-norm initial, final = 0.358354 5.00675e-11 Force max component initial, final = 0.229059 2.99118e-11 Final line search alpha, max atom move = 1 2.99118e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6246 | 0.6246 | 0.6246 | 0.0 | 86.25 Neigh | 0.026797 | 0.026797 | 0.026797 | 0.0 | 3.70 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 2.06 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.06 Other | | 0.05725 | | | 7.91 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 = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240104 -521.03881 -521.03881 106.30344 -22.106665 -125.32987 466.34686 -521.03881 0 240200 -521.03916 -521.03916 0.93323296 0.73294042 0.16334476 1.9034137 -521.03916 0 240300 -521.03916 -521.03916 -0.41190313 -0.85415769 0.065662317 -0.44721401 -521.03916 0 240400 -521.03916 -521.03916 -0.6137681 -0.31812029 -0.82599288 -0.69719112 -521.03916 0 240500 -521.03916 -521.03916 0.38947318 -0.44079032 1.0170163 0.59219359 -521.03916 0 240600 -521.03916 -521.03916 0.40475364 0.076523033 0.60889059 0.5288473 -521.03916 0 240700 -521.03916 -521.03916 0.28935817 0.6879115 0.019045018 0.16111799 -521.03916 0 240800 -521.03916 -521.03916 0.13732318 0.091564425 0.16497123 0.15543389 -521.03916 0 240900 -521.03916 -521.03916 -0.00017713644 0.00014081299 -0.00030415224 -0.00036807006 -521.03916 0 240902 -521.03916 -521.03916 0.034689595 0.025720522 0.040986868 0.037361395 -521.03916 0 Loop time of 1.18867 on 1 procs for 798 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 = -521.038808026 -521.039162136 -521.039162136 Force two-norm initial, final = 0.366318 4.57849e-05 Force max component initial, final = 0.348937 3.06721e-05 Final line search alpha, max atom move = 1 3.06721e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 87.24 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.17 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.11 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.09977 | | | 8.39 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: 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 = 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 : 240902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240902 -521.03158 -521.03158 315.20083 383.49924 -14.952257 577.05551 -521.03158 0 241000 -521.03196 -521.03196 0.71929477 0.77416635 2.9866468 -1.6029289 -521.03196 0 241100 -521.03196 -521.03196 0.025707211 0.029028944 0.021850298 0.026242392 -521.03196 0 241200 -521.03196 -521.03196 0.00074382832 0.016650022 0.0025758548 -0.016994392 -521.03196 0 241300 -521.03196 -521.03196 -4.6226932e-07 -2.1522311e-05 6.594502e-05 -4.5809517e-05 -521.03196 0 241400 -521.03196 -521.03196 -3.7581913e-08 -5.4297271e-08 -2.004671e-08 -3.8401758e-08 -521.03196 0 241407 -521.03196 -521.03196 1.4547839e-09 1.060172e-08 -3.4599453e-08 2.8362085e-08 -521.03196 0 Loop time of 0.880254 on 1 procs for 505 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.031578811 -521.031961976 -521.031961976 Force two-norm initial, final = 0.52112 3.56761e-11 Force max component initial, final = 0.431806 2.58961e-11 Final line search alpha, max atom move = 1 2.58961e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72384 | 0.72384 | 0.72384 | 0.0 | 82.23 Neigh | 0.037779 | 0.037779 | 0.037779 | 0.0 | 4.29 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 3.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.085 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 241407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241407 -521.03745 -521.03745 424.00337 689.38696 74.478856 508.14429 -521.03745 0 241500 -521.03772 -521.03772 -0.88454044 -1.7558375 -4.1423799 3.244596 -521.03772 0 241600 -521.03772 -521.03772 0.061807121 0.22469835 0.39787505 -0.43715204 -521.03772 0 241693 -521.03772 -521.03772 -0.00018041861 0.00067960929 -0.0002963926 -0.00092447251 -521.03772 0 Loop time of 0.483603 on 1 procs for 286 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 = -521.037451905 -521.0377249 -521.0377249 Force two-norm initial, final = 0.644677 3.08205e-06 Force max component initial, final = 0.51593 7.40456e-07 Final line search alpha, max atom move = 1 7.40456e-07 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42599 | 0.42599 | 0.42599 | 0.0 | 88.09 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 4.11 Comm | 0.0099747 | 0.0099747 | 0.0099747 | 0.0 | 2.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.06 Other | | 0.02741 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 241693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241693 -521.05447 -521.05447 329.58452 703.48799 74.938157 210.3274 -521.05447 0 241700 -521.0546 -521.0546 -38.096127 3.5665492 -68.090949 -49.763981 -521.0546 0 241800 -521.05463 -521.05463 -3.4415108 -7.858145 -0.94327572 -1.5231118 -521.05463 0 241900 -521.05463 -521.05463 5.8726028 7.4148872 -0.11573991 10.318661 -521.05463 0 242000 -521.05463 -521.05463 -0.50453262 -0.42858024 -0.51634829 -0.56866933 -521.05463 0 242100 -521.05463 -521.05463 0.00021113304 0.00036076864 2.9476109e-05 0.00024315438 -521.05463 0 242135 -521.05463 -521.05463 2.9508262e-06 -1.5701809e-05 8.5949444e-06 1.5959343e-05 -521.05463 0 Loop time of 0.966258 on 1 procs for 442 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 = -521.054474541 -521.054630293 -521.054630293 Force two-norm initial, final = 0.554414 5.9709e-08 Force max component initial, final = 0.526557 1.2691e-08 Final line search alpha, max atom move = 1 1.2691e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 85.78 Neigh | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.59 Comm | 0.041785 | 0.041785 | 0.041785 | 0.0 | 4.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.06996 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 242135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242135 -521.07901 -521.07901 103.05351 510.46258 5.348292 -206.65036 -521.07901 0 242200 -521.07951 -521.07951 -4.3673273 0.54637193 -9.4514922 -4.1968617 -521.07951 0 242300 -521.07952 -521.07952 9.9237874 9.8644502 8.1965898 11.710322 -521.07952 0 242400 -521.07952 -521.07952 0.61554703 0.56382231 0.50862059 0.7741982 -521.07952 0 242500 -521.07952 -521.07952 0.15243517 0.12228403 0.15086011 0.18416136 -521.07952 0 242600 -521.07952 -521.07952 5.0585146e-08 2.5294783e-06 6.0857374e-07 -2.9862966e-06 -521.07952 0 242700 -521.07952 -521.07952 3.8979948e-10 6.6527055e-09 -1.1488078e-10 -5.3684262e-09 -521.07952 0 242707 -521.07952 -521.07952 4.1842604e-09 4.1196935e-09 -9.1778294e-11 8.524866e-09 -521.07952 0 Loop time of 1.1672 on 1 procs for 572 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.079012959 -521.079520074 -521.079520074 Force two-norm initial, final = 0.421845 7.79594e-12 Force max component initial, final = 0.382108 6.38192e-12 Final line search alpha, max atom move = 1 6.38192e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 86.96 Neigh | 0.044125 | 0.044125 | 0.044125 | 0.0 | 3.78 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 2.84 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.05 Other | | 0.07431 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 242707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242707 -521.10928 -521.10928 -102.48415 339.17282 -62.527575 -584.0977 -521.10928 0 242800 -521.11067 -521.11067 -4.6436947 -5.3197606 -3.6328903 -4.9784331 -521.11067 0 242900 -521.11067 -521.11067 1.3568861 3.0071621 1.0565032 0.0069928121 -521.11067 0 243000 -521.11067 -521.11067 0.83546036 -0.052895317 1.8561585 0.7031179 -521.11067 0 243100 -521.11067 -521.11067 6.3643721 9.57225 4.6035229 4.9173433 -521.11067 0 243200 -521.11067 -521.11067 0.0079349289 0.22265187 -0.25903745 0.060190374 -521.11067 0 243300 -521.11067 -521.11067 0.0106087 0.046123991 -0.016104829 0.0018069381 -521.11067 0 243400 -521.11067 -521.11067 -0.0019006379 -0.0021462723 -0.0018364711 -0.0017191704 -521.11067 0 243500 -521.11067 -521.11067 -1.4908595e-07 4.561596e-08 -4.4113787e-07 -5.1735945e-08 -521.11067 0 243600 -521.11067 -521.11067 -9.0688696e-09 -1.4569559e-08 -2.2513653e-09 -1.0385685e-08 -521.11067 0 243605 -521.11067 -521.11067 3.048314e-09 8.392005e-10 3.8684033e-09 4.4373381e-09 -521.11067 0 Loop time of 1.61984 on 1 procs for 898 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 = -521.109279675 -521.110671073 -521.110671073 Force two-norm initial, final = 0.526015 5.67711e-12 Force max component initial, final = 0.437215 3.3218e-12 Final line search alpha, max atom move = 1 3.3218e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 85.19 Neigh | 0.061698 | 0.061698 | 0.061698 | 0.0 | 3.81 Comm | 0.048386 | 0.048386 | 0.048386 | 0.0 | 2.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.06 Other | | 0.1287 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 243605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243605 -521.14578 -521.14578 -218.27295 275.20209 -86.255029 -843.76592 -521.14578 0 243700 -521.1482 -521.1482 -5.9463339 -7.0625723 -6.7712699 -4.0051594 -521.1482 0 243800 -521.1482 -521.1482 -1.4148424 -1.1960705 -1.991644 -1.0568126 -521.1482 0 243900 -521.1482 -521.1482 -0.57217479 -0.56730486 -0.81106395 -0.33815557 -521.1482 0 244000 -521.1482 -521.1482 0.49015688 0.35323764 0.76949129 0.34774172 -521.1482 0 244100 -521.1482 -521.1482 0.014516451 0.20822844 -0.19790286 0.033223772 -521.1482 0 244200 -521.1482 -521.1482 -0.035932629 -0.035223777 -0.032081201 -0.040492909 -521.1482 0 244205 -521.1482 -521.1482 0.024202266 0.10104915 0.055630921 -0.08407327 -521.1482 0 Loop time of 0.838241 on 1 procs for 600 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 = -521.14578305 -521.148200351 -521.148200351 Force two-norm initial, final = 0.690497 0.000108642 Force max component initial, final = 0.631506 7.56061e-05 Final line search alpha, max atom move = 1 7.56061e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74344 | 0.74344 | 0.74344 | 0.0 | 88.69 Neigh | 0.022656 | 0.022656 | 0.022656 | 0.0 | 2.70 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 2.19 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.05309 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 244205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244205 -521.18872 -521.18872 -278.21232 229.55662 -73.698833 -990.49473 -521.18872 0 244300 -521.19204 -521.19204 28.490674 74.149809 12.221581 -0.89936896 -521.19204 0 244400 -521.19205 -521.19205 0.43697889 0.33913955 0.20127486 0.77052228 -521.19205 0 244500 -521.19205 -521.19205 0.99717573 1.1486237 0.45096676 1.3919367 -521.19205 0 244600 -521.19205 -521.19205 -0.0091928012 -0.0052654006 -0.041998103 0.0196851 -521.19205 0 244700 -521.19205 -521.19205 0.025063014 0.02297256 0.028780702 0.023435781 -521.19205 0 244705 -521.19205 -521.19205 -0.044084558 -0.11986127 -0.038209553 0.025817145 -521.19205 0 Loop time of 0.59025 on 1 procs for 500 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 = -521.18872184 -521.192051984 -521.192051984 Force two-norm initial, final = 0.79117 0.000102185 Force max component initial, final = 0.741188 8.96626e-05 Final line search alpha, max atom move = 1 8.96626e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46896 | 0.46896 | 0.46896 | 0.0 | 79.45 Neigh | 0.056027 | 0.056027 | 0.056027 | 0.0 | 9.49 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.14 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.04611 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 110 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 : 244705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244705 -521.2361 -521.2361 -344.13096 95.117085 -57.971508 -1069.5384 -521.2361 0 244800 -521.24025 -521.24025 -0.27277183 -1.1919758 0.33482504 0.038835269 -521.24025 0 244900 -521.24025 -521.24025 -0.00026184838 -0.87851433 0.71178194 0.16594684 -521.24025 0 245000 -521.24025 -521.24025 -0.53413907 -0.19755612 0.054990454 -1.4598515 -521.24025 0 245100 -521.24025 -521.24025 -0.077560529 -0.07821763 -0.075415675 -0.079048281 -521.24025 0 245200 -521.24025 -521.24025 -0.059221537 -0.097989213 -0.025700878 -0.053974519 -521.24025 0 245300 -521.24025 -521.24025 0.0021485541 -0.0086418448 0.01198383 0.0031036775 -521.24025 0 245400 -521.24025 -521.24025 0.017343395 0.02018767 0.01027767 0.021564844 -521.24025 0 245500 -521.24025 -521.24025 -2.7783501e-08 -1.7473226e-07 1.1475191e-07 -2.3370156e-08 -521.24025 0 245560 -521.24025 -521.24025 -4.3226699e-08 -1.308062e-07 3.5490041e-08 -3.4363942e-08 -521.24025 0 Loop time of 1.32027 on 1 procs for 855 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 = -521.236102194 -521.240252111 -521.240252111 Force two-norm initial, final = 0.839262 1.09679e-10 Force max component initial, final = 0.800169 9.78295e-11 Final line search alpha, max atom move = 1 9.78295e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 85.30 Neigh | 0.036705 | 0.036705 | 0.036705 | 0.0 | 2.78 Comm | 0.04349 | 0.04349 | 0.04349 | 0.0 | 3.29 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.07 Other | | 0.1127 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 245560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245560 -521.28402 -521.28402 -427.23652 -104.83694 -57.211589 -1119.661 -521.28402 0 245600 -521.28864 -521.28864 39.824018 46.076469 -6.9387129 80.334299 -521.28864 0 245700 -521.28889 -521.28889 7.6565433 11.152308 10.974221 0.8431015 -521.28889 0 245800 -521.28889 -521.28889 -0.40764219 0.73040158 -1.2346579 -0.71867026 -521.28889 0 245900 -521.28889 -521.28889 -0.2102134 -0.49931881 -0.14315659 0.011835201 -521.28889 0 246000 -521.28889 -521.28889 0.012681487 0.023550373 0.0059521873 0.0085419012 -521.28889 0 246100 -521.28889 -521.28889 0.0054044498 0.0045557785 0.0050273168 0.006630254 -521.28889 0 246200 -521.28889 -521.28889 0.0004626686 -0.00024759143 0.0024001397 -0.00076454246 -521.28889 0 246300 -521.28889 -521.28889 -1.1534323e-05 -1.4050217e-05 2.9987003e-06 -2.3551453e-05 -521.28889 0 246400 -521.28889 -521.28889 -7.3859837e-08 -6.658539e-08 -3.1536352e-08 -1.2345777e-07 -521.28889 0 246473 -521.28889 -521.28889 3.0861889e-08 4.9005259e-08 8.7151308e-09 3.4865276e-08 -521.28889 0 Loop time of 1.88178 on 1 procs for 913 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 = -521.284016252 -521.288887552 -521.288887552 Force two-norm initial, final = 0.882194 4.72942e-11 Force max component initial, final = 0.837474 3.66428e-11 Final line search alpha, max atom move = 1 3.66428e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6661 | 1.6661 | 1.6661 | 0.0 | 88.54 Neigh | 0.045157 | 0.045157 | 0.045157 | 0.0 | 2.40 Comm | 0.056767 | 0.056767 | 0.056767 | 0.0 | 3.02 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.05 Other | | 0.1126 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 246473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246473 -521.32841 -521.32841 -472.37182 -220.1461 -59.708768 -1137.2606 -521.32841 0 246500 -521.33288 -521.33288 -67.304122 -235.96247 2.6876745 31.362427 -521.33288 0 246600 -521.33359 -521.33359 -25.608049 -72.79225 -19.399528 15.367631 -521.33359 0 246700 -521.33364 -521.33364 -0.24723519 -0.00096889833 0.054957874 -0.79569455 -521.33364 0 246800 -521.33364 -521.33364 0.028223336 0.036965786 -0.0055161855 0.053220408 -521.33364 0 246900 -521.33364 -521.33364 -2.9601168e-05 6.3863889e-05 -0.00015299347 3.2607558e-07 -521.33364 0 247000 -521.33364 -521.33364 -7.0619113e-07 -6.2661853e-07 -8.9483183e-07 -5.9712303e-07 -521.33364 0 247041 -521.33364 -521.33364 1.2747271e-07 1.4841494e-07 3.0286186e-07 -6.8858687e-08 -521.33364 0 Loop time of 0.987785 on 1 procs for 568 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 = -521.328412305 -521.333644984 -521.333644984 Force two-norm initial, final = 0.908921 2.78021e-10 Force max component initial, final = 0.850421 2.26402e-10 Final line search alpha, max atom move = 1 2.26402e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80678 | 0.80678 | 0.80678 | 0.0 | 81.68 Neigh | 0.083966 | 0.083966 | 0.083966 | 0.0 | 8.50 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 2.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.07454 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 247041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247041 -521.36688 -521.36688 -451.90413 -175.63652 -45.505082 -1134.5708 -521.36688 0 247100 -521.37177 -521.37177 60.876623 -29.909347 109.1512 103.38801 -521.37177 0 247200 -521.37197 -521.37197 1.1986926 0.66072062 0.80653781 2.1288195 -521.37197 0 247300 -521.37197 -521.37197 -0.28847332 0.0038493617 -1.2610702 0.39180083 -521.37197 0 247400 -521.37197 -521.37197 0.32355427 0.1833926 0.57400035 0.21326987 -521.37197 0 247500 -521.37197 -521.37197 0.00015426465 0.00059094117 -0.00015661975 2.8472525e-05 -521.37197 0 247600 -521.37197 -521.37197 -1.3371957e-08 -4.4947755e-07 3.7795775e-07 3.1403932e-08 -521.37197 0 247670 -521.37197 -521.37197 2.0146704e-09 6.8600003e-09 -3.5179188e-09 2.7019298e-09 -521.37197 0 Loop time of 0.862639 on 1 procs for 629 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 = -521.366883798 -521.371968126 -521.371968126 Force two-norm initial, final = 0.897928 9.59102e-12 Force max component initial, final = 0.84818 5.1267e-12 Final line search alpha, max atom move = 1 5.1267e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70735 | 0.70735 | 0.70735 | 0.0 | 82.00 Neigh | 0.063223 | 0.063223 | 0.063223 | 0.0 | 7.33 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 3.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.06075 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 126 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 : 247670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247670 -521.40025 -521.40025 -437.11031 -152.55316 -1.2409035 -1157.5369 -521.40025 0 247700 -521.40436 -521.40436 114.8479 -76.430804 224.57468 196.39983 -521.40436 0 247800 -521.40494 -521.40494 12.486708 70.872669 -31.541956 -1.8705878 -521.40494 0 247900 -521.40494 -521.40494 -0.25044308 2.6201214 1.2611834 -4.632634 -521.40494 0 248000 -521.40495 -521.40495 0.0088211849 0.0061950469 0.048384768 -0.02811626 -521.40495 0 248092 -521.40495 -521.40495 -4.3726366e-05 0.0023219585 -8.2486788e-05 -0.0023706508 -521.40495 0 Loop time of 0.601574 on 1 procs for 422 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 = -521.400252826 -521.404945212 -521.404945212 Force two-norm initial, final = 0.904737 2.4864e-06 Force max component initial, final = 0.865112 1.77199e-06 Final line search alpha, max atom move = 1 1.77199e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46017 | 0.46017 | 0.46017 | 0.0 | 76.49 Neigh | 0.08498 | 0.08498 | 0.08498 | 0.0 | 14.13 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 2.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.07 Other | | 0.04042 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 248092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248092 -521.43273 -521.43273 -528.25374 -432.66307 65.998502 -1218.0966 -521.43273 0 248100 -521.43547 -521.43547 -951.53557 -707.7518 -1141.2387 -1005.6162 -521.43547 0 248200 -521.43699 -521.43699 36.0508 20.579036 29.461948 58.111416 -521.43699 0 248300 -521.43706 -521.43706 4.029794 3.5249843 4.4805864 4.0838112 -521.43706 0 248400 -521.43706 -521.43706 1.4556873 2.1872621 1.9355694 0.24423041 -521.43706 0 248500 -521.43706 -521.43706 0.21909824 0.18376991 0.22469146 0.24883335 -521.43706 0 248600 -521.43706 -521.43706 6.9254815e-06 2.0227099e-05 3.5096223e-05 -3.4546878e-05 -521.43706 0 248700 -521.43706 -521.43706 8.6396455e-08 8.8620984e-08 6.3969226e-08 1.0659915e-07 -521.43706 0 248735 -521.43706 -521.43706 -2.5065109e-08 -1.4023891e-08 -2.8539291e-08 -3.2632145e-08 -521.43706 0 Loop time of 0.806327 on 1 procs for 643 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 = -521.432726937 -521.43705558 -521.43705558 Force two-norm initial, final = 0.990683 3.94055e-11 Force max component initial, final = 0.910114 2.43841e-11 Final line search alpha, max atom move = 1 2.43841e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67302 | 0.67302 | 0.67302 | 0.0 | 83.47 Neigh | 0.050034 | 0.050034 | 0.050034 | 0.0 | 6.21 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 2.77 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.0601 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 110 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 : 248735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248735 -521.46864 -521.46864 -657.35383 -915.36458 132.09145 -1188.7884 -521.46864 0 248800 -521.47206 -521.47206 -2.5369817 -0.50477853 1.1494676 -8.2556342 -521.47206 0 248900 -521.47211 -521.47211 -2.1947818 -2.1601754 -1.4660336 -2.9581364 -521.47211 0 249000 -521.47211 -521.47211 -0.94290679 -0.97548084 -0.93560905 -0.91763047 -521.47211 0 249100 -521.47211 -521.47211 -4.7540659 -8.2421224 -1.5896145 -4.4304608 -521.47211 0 249200 -521.47211 -521.47211 -0.00030682531 0.001487593 -0.0020100641 -0.00039800483 -521.47211 0 249300 -521.47211 -521.47211 -1.1107801e-06 3.2790192e-05 9.3640556e-06 -4.5486588e-05 -521.47211 0 249400 -521.47211 -521.47211 -1.2786524e-06 -1.5652482e-06 -1.0552061e-06 -1.2155029e-06 -521.47211 0 249445 -521.47211 -521.47211 1.4446517e-08 -1.4557425e-08 9.3166045e-09 4.8580371e-08 -521.47211 0 Loop time of 1.53118 on 1 procs for 710 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 = -521.468636374 -521.472108867 -521.472108867 Force two-norm initial, final = 1.13976 3.89611e-11 Force max component initial, final = 0.887931 3.6287e-11 Final line search alpha, max atom move = 1 3.6287e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 89.19 Neigh | 0.038298 | 0.038298 | 0.038298 | 0.0 | 2.50 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 1.62 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.1014 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 249445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249445 -521.50643 -521.50643 -578.78468 -1078.0084 199.92033 -858.26591 -521.50643 0 249500 -521.50797 -521.50797 -132.81753 -102.90603 -102.19351 -193.35305 -521.50797 0 249600 -521.50805 -521.50805 -4.8372409 -2.3721165 -6.6801851 -5.4594211 -521.50805 0 249700 -521.50805 -521.50805 -1.6861623 -1.679081 -0.89613747 -2.4832686 -521.50805 0 249800 -521.50805 -521.50805 -1.0559581 -3.4601763 0.15116698 0.14113494 -521.50805 0 249900 -521.50805 -521.50805 -1.3447845 -1.4488424 -2.2303011 -0.35520994 -521.50805 0 250000 -521.50805 -521.50805 -0.54613482 -0.31012173 -0.23590468 -1.0923781 -521.50805 0 250100 -521.50805 -521.50805 -1.8179454 -3.480618 -2.1831316 0.20991335 -521.50805 0 250200 -521.50805 -521.50805 -0.50762534 -0.39713231 -0.58773065 -0.53801308 -521.50805 0 250300 -521.50805 -521.50805 -0.39402623 -1.0171789 0.29741966 -0.46231942 -521.50805 0 250400 -521.50805 -521.50805 -0.16656639 0.02527561 -0.49891261 -0.026062166 -521.50805 0 250500 -521.50805 -521.50805 0.44589128 0.17244687 0.56380203 0.60142494 -521.50805 0 250600 -521.50805 -521.50805 0.10029984 0.2112733 -0.064623573 0.15424979 -521.50805 0 250631 -521.50805 -521.50805 -0.016689473 -0.013829541 0.051186345 -0.087425223 -521.50805 0 Loop time of 1.83999 on 1 procs for 1186 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 = -521.506425383 -521.5080525 -521.5080525 Force two-norm initial, final = 1.04647 8.82063e-05 Force max component initial, final = 0.804917 6.52763e-05 Final line search alpha, max atom move = 1 6.52763e-05 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5003 | 1.5003 | 1.5003 | 0.0 | 81.54 Neigh | 0.076344 | 0.076344 | 0.076344 | 0.0 | 4.15 Comm | 0.072487 | 0.072487 | 0.072487 | 0.0 | 3.94 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.07 Other | | 0.1893 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 250631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250631 -521.53672 -521.53672 -228.16431 -713.27677 271.84205 -243.0582 -521.53672 0 250700 -521.53697 -521.53697 -13.028378 -28.792783 22.266618 -32.558969 -521.53697 0 250800 -521.53699 -521.53699 -0.90623262 -1.8370428 -2.1512976 1.2696425 -521.53699 0 250897 -521.53699 -521.53699 0.00032948229 -0.0021946043 0.00059259217 0.002590459 -521.53699 0 Loop time of 0.533963 on 1 procs for 266 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 = -521.536720772 -521.536986411 -521.536986411 Force two-norm initial, final = 0.599495 1.06509e-05 Force max component initial, final = 0.53245 2.31444e-06 Final line search alpha, max atom move = 1 2.31444e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46194 | 0.46194 | 0.46194 | 0.0 | 86.51 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.97 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 1.88 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.06 Other | | 0.04578 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 250897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250897 -521.55129 -521.55129 200.96486 -115.19065 310.32408 407.76115 -521.55129 0 250900 -521.55133 -521.55133 110.37819 128.68446 103.75628 98.693843 -521.55133 0 251000 -521.55194 -521.55194 -15.438982 -42.540887 -3.1337316 -0.64232639 -521.55194 0 251100 -521.55194 -521.55194 -0.066715534 -0.48568874 0.038091016 0.24745112 -521.55194 0 251200 -521.55195 -521.55195 0.0015032467 0.00059006228 0.0041788966 -0.00025921868 -521.55195 0 251300 -521.55195 -521.55195 -8.035105e-09 2.1993513e-07 4.6499398e-08 -2.9053984e-07 -521.55195 0 251318 -521.55195 -521.55195 5.2094358e-09 2.1360744e-08 -9.0010889e-09 3.2686522e-09 -521.55195 0 Loop time of 0.523931 on 1 procs for 421 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 = -521.551291993 -521.551945007 -521.551945007 Force two-norm initial, final = 0.404713 2.14515e-10 Force max component initial, final = 0.304365 4.55118e-11 Final line search alpha, max atom move = 1 4.55118e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44092 | 0.44092 | 0.44092 | 0.0 | 84.16 Neigh | 0.021619 | 0.021619 | 0.021619 | 0.0 | 4.13 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.89 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04564 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 251318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251318 -521.50714 -521.50714 739.01866 417.38895 493.84212 1305.8249 -521.50714 0 251400 -521.51035 -521.51035 -3.2815649 -3.4031881 -4.2956334 -2.1458732 -521.51035 0 251500 -521.51037 -521.51037 -3.3211649 -3.1700029 -3.5711387 -3.222353 -521.51037 0 251600 -521.51037 -521.51037 -0.23129124 -0.21714062 -0.1859489 -0.29078421 -521.51037 0 251700 -521.51037 -521.51037 2.2184121e-05 2.4809883e-05 3.1340802e-05 1.0401678e-05 -521.51037 0 251800 -521.51037 -521.51037 -2.7641626e-07 -2.5379465e-07 -1.6444674e-07 -4.1100739e-07 -521.51037 0 251840 -521.51037 -521.51037 -2.1414932e-08 -1.4423516e-08 -1.4706732e-08 -3.5114547e-08 -521.51037 0 Loop time of 1.12803 on 1 procs for 522 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 = -521.507140363 -521.510374704 -521.510374704 Force two-norm initial, final = 1.10606 4.30252e-11 Force max component initial, final = 0.974795 2.62119e-11 Final line search alpha, max atom move = 1 2.62119e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9491 | 0.9491 | 0.9491 | 0.0 | 84.14 Neigh | 0.074132 | 0.074132 | 0.074132 | 0.0 | 6.57 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 3.48 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.06489 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 251840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251840 -521.51051 -521.51051 339.57992 153.75328 121.14502 743.84147 -521.51051 0 251900 -521.51219 -521.51219 -70.971786 -82.205028 -28.110176 -102.60015 -521.51219 0 252000 -521.51221 -521.51221 0.05748611 0.40589884 0.2800049 -0.51344541 -521.51221 0 252100 -521.51221 -521.51221 0.39744935 0.81055354 0.86455084 -0.48275632 -521.51221 0 252200 -521.51221 -521.51221 0.013421852 -0.61266017 -0.10776532 0.76069104 -521.51221 0 252300 -521.51221 -521.51221 0.00015799497 -0.0052832013 0.0014158931 0.0043412931 -521.51221 0 252400 -521.51221 -521.51221 3.9330841e-07 7.7790415e-06 -1.2870649e-07 -6.4704098e-06 -521.51221 0 252484 -521.51221 -521.51221 -4.6299599e-08 -3.9491302e-08 -7.3014684e-08 -2.639281e-08 -521.51221 0 Loop time of 0.870179 on 1 procs for 644 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 = -521.510510246 -521.51221156 -521.51221156 Force two-norm initial, final = 0.598393 9.49199e-11 Force max component initial, final = 0.555441 5.45309e-11 Final line search alpha, max atom move = 1 5.45309e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71843 | 0.71843 | 0.71843 | 0.0 | 82.56 Neigh | 0.037273 | 0.037273 | 0.037273 | 0.0 | 4.28 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 2.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.07 Other | | 0.09206 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 252484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252484 -521.49665 -521.49665 433.9537 330.60219 41.436067 929.82285 -521.49665 0 252500 -521.49867 -521.49867 29.667214 -7.8639926 -1.2253979 98.091032 -521.49867 0 252600 -521.49896 -521.49896 -1.3143621 -3.7475434 -4.6688398 4.4732968 -521.49896 0 252700 -521.49896 -521.49896 0.38328247 0.52331528 0.2310763 0.39545583 -521.49896 0 252779 -521.49896 -521.49896 0.010892919 0.011884491 0.010236076 0.010558189 -521.49896 0 Loop time of 0.325731 on 1 procs for 295 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.496651572 -521.498964762 -521.498964762 Force two-norm initial, final = 0.763304 1.84862e-05 Force max component initial, final = 0.694421 8.87716e-06 Final line search alpha, max atom move = 1 8.87716e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25988 | 0.25988 | 0.25988 | 0.0 | 79.78 Neigh | 0.029391 | 0.029391 | 0.029391 | 0.0 | 9.02 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 3.15 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.10 Other | | 0.02583 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 252779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252779 -521.46835 -521.46835 467.23089 358.93502 4.2825996 1038.475 -521.46835 0 252800 -521.47071 -521.47071 -227.82342 -201.0139 -194.27161 -288.18475 -521.47071 0 252900 -521.4709 -521.4709 2.5204967 -0.52438235 5.9708996 2.114973 -521.4709 0 253000 -521.4709 -521.4709 1.8806143 4.1517976 0.89208444 0.59796094 -521.4709 0 253100 -521.4709 -521.4709 1.4831485 3.3422169 0.79657563 0.31065304 -521.4709 0 253200 -521.4709 -521.4709 0.018665863 0.031622163 -0.0082935675 0.032668993 -521.4709 0 253289 -521.4709 -521.4709 -0.0081483191 -0.013224978 -0.012036973 0.00081699312 -521.4709 0 Loop time of 0.546549 on 1 procs for 510 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 = -521.468353169 -521.470898932 -521.470898932 Force two-norm initial, final = 0.845265 1.53009e-05 Force max component initial, final = 0.7757 9.88013e-06 Final line search alpha, max atom move = 1 9.88013e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4564 | 0.4564 | 0.4564 | 0.0 | 83.51 Neigh | 0.027533 | 0.027533 | 0.027533 | 0.0 | 5.04 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 2.99 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.04569 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 253289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253289 -521.42922 -521.42922 515.14337 374.94304 50.991632 1119.4954 -521.42922 0 253300 -521.43114 -521.43114 -927.94989 -770.8814 -912.12777 -1100.8405 -521.43114 0 253400 -521.43181 -521.43181 -1.1838194 -1.9225719 -2.2737596 0.6448733 -521.43181 0 253500 -521.43181 -521.43181 1.722671 0.61456472 3.9052365 0.64821195 -521.43181 0 253600 -521.43181 -521.43181 0.22161291 0.3095636 0.21041797 0.14485717 -521.43181 0 253700 -521.43181 -521.43181 -0.10137884 0.045144909 -0.36816328 0.018881859 -521.43181 0 253800 -521.43181 -521.43181 -0.11630073 -0.95500465 0.20388434 0.40221811 -521.43181 0 253840 -521.43181 -521.43181 0.1970302 0.17133453 0.25627531 0.16348077 -521.43181 0 Loop time of 0.888557 on 1 procs for 551 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 = -521.429215767 -521.43181375 -521.43181375 Force two-norm initial, final = 0.904375 0.0002827 Force max component initial, final = 0.836372 0.000191523 Final line search alpha, max atom move = 1 0.000191523 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73167 | 0.73167 | 0.73167 | 0.0 | 82.34 Neigh | 0.060426 | 0.060426 | 0.060426 | 0.0 | 6.80 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.07 Other | | 0.07579 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253840 -521.38569 -521.38569 580.0113 444.34547 160.95459 1134.7338 -521.38569 0 253900 -521.38805 -521.38805 -8.3223827 33.081974 -23.01933 -35.029792 -521.38805 0 254000 -521.38812 -521.38812 1.4612517 3.1162309 -0.32360205 1.5911262 -521.38812 0 254100 -521.38812 -521.38812 -0.54354903 -0.39762036 -1.0920446 -0.14098207 -521.38812 0 254200 -521.38812 -521.38812 -0.027722875 -0.38944521 0.32921876 -0.022942171 -521.38812 0 254300 -521.38812 -521.38812 -0.10926535 0.16281784 -0.18395551 -0.30665838 -521.38812 0 254400 -521.38812 -521.38812 -0.17979077 -0.20038743 -0.097960788 -0.24102408 -521.38812 0 254500 -521.38812 -521.38812 -0.06889622 -0.1552942 -0.017324254 -0.034070205 -521.38812 0 254600 -521.38812 -521.38812 -0.0034326683 0.033673646 -0.037800529 -0.0061711222 -521.38812 0 254700 -521.38812 -521.38812 4.1250147e-05 0.00047128582 0.00014188703 -0.00048942242 -521.38812 0 254800 -521.38812 -521.38812 8.8427056e-07 4.8073309e-07 -2.1245403e-07 2.3845326e-06 -521.38812 0 254869 -521.38812 -521.38812 1.2610094e-08 2.7269355e-09 1.0552187e-08 2.455116e-08 -521.38812 0 Loop time of 1.45757 on 1 procs for 1029 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 = -521.385689774 -521.388115633 -521.388115633 Force two-norm initial, final = 0.936184 2.26171e-11 Force max component initial, final = 0.847928 1.83449e-11 Final line search alpha, max atom move = 1 1.83449e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 84.55 Neigh | 0.043279 | 0.043279 | 0.043279 | 0.0 | 2.97 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 2.57 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.07 Other | | 0.1431 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 254869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254869 -521.34403 -521.34403 580.46639 491.53814 255.00946 994.85156 -521.34403 0 254900 -521.34569 -521.34569 15.307479 79.852436 -13.186429 -20.74357 -521.34569 0 255000 -521.34585 -521.34585 4.9799788 5.9375825 4.6146367 4.3877173 -521.34585 0 255100 -521.34585 -521.34585 -0.057353772 0.18084338 -0.16565246 -0.18725224 -521.34585 0 255200 -521.34585 -521.34585 -0.036444069 0.066569113 -0.20464928 0.028747956 -521.34585 0 255300 -521.34585 -521.34585 -0.065012925 -0.065678549 -0.072518687 -0.056841538 -521.34585 0 255400 -521.34585 -521.34585 1.3869396e-07 1.6807476e-05 7.5465237e-05 -9.1856631e-05 -521.34585 0 255500 -521.34585 -521.34585 -1.4817743e-08 -2.5035806e-08 -7.3499642e-09 -1.206746e-08 -521.34585 0 255511 -521.34585 -521.34585 -1.5100413e-09 2.7705819e-09 -4.683376e-09 -2.6173297e-09 -521.34585 0 Loop time of 0.902722 on 1 procs for 642 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 = -521.344028835 -521.345848863 -521.345848863 Force two-norm initial, final = 0.864377 8.90245e-12 Force max component initial, final = 0.743568 3.50143e-12 Final line search alpha, max atom move = 1 3.50143e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71416 | 0.71416 | 0.71416 | 0.0 | 79.11 Neigh | 0.068674 | 0.068674 | 0.068674 | 0.0 | 7.61 Comm | 0.020793 | 0.020793 | 0.020793 | 0.0 | 2.30 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.09824 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 255511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255511 -521.30738 -521.30738 443.87854 390.53852 246.0285 695.06859 -521.30738 0 255600 -521.30828 -521.30828 10.914216 0.22969518 -6.0716042 38.584558 -521.30828 0 255700 -521.30829 -521.30829 -3.1752628 -3.6296529 -6.2179706 0.321835 -521.30829 0 255800 -521.30829 -521.30829 -7.4035141e-05 -0.0010450479 0.00032255795 0.00050038456 -521.30829 0 255900 -521.30829 -521.30829 -8.1888171e-07 3.1034119e-06 3.9063821e-06 -9.4664392e-06 -521.30829 0 256000 -521.30829 -521.30829 -2.6383715e-08 -1.4985193e-08 -5.2747429e-08 -1.1418523e-08 -521.30829 0 256043 -521.30829 -521.30829 -4.5489381e-08 -4.2645965e-08 -2.1981387e-08 -7.1840791e-08 -521.30829 0 Loop time of 0.867137 on 1 procs for 532 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.307381493 -521.308294917 -521.308294917 Force two-norm initial, final = 0.63247 6.5084e-11 Force max component initial, final = 0.51962 5.37078e-11 Final line search alpha, max atom move = 1 5.37078e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76057 | 0.76057 | 0.76057 | 0.0 | 87.71 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 4.30 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 2.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.05027 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 256043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256043 -521.27622 -521.27622 219.8319 162.99209 129.4291 367.0745 -521.27622 0 256100 -521.27645 -521.27645 -1.2138299 -2.8503211 -3.1011312 2.3099627 -521.27645 0 256200 -521.27645 -521.27645 -0.098629823 -0.73594381 0.37578031 0.064274034 -521.27645 0 256300 -521.27645 -521.27645 -0.1228474 -0.16246024 -0.10015257 -0.10592939 -521.27645 0 256400 -521.27645 -521.27645 -4.6015163e-05 0.00027655758 0.00034917515 -0.00076377823 -521.27645 0 256493 -521.27645 -521.27645 -5.8154939e-08 5.8136027e-10 5.1185588e-08 -2.2623177e-07 -521.27645 0 Loop time of 0.484488 on 1 procs for 450 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 = -521.276218642 -521.276452887 -521.276452887 Force two-norm initial, final = 0.319415 1.78936e-10 Force max component initial, final = 0.274463 1.69155e-10 Final line search alpha, max atom move = 1 1.69155e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 82.15 Neigh | 0.03463 | 0.03463 | 0.03463 | 0.0 | 7.15 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 2.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.08 Other | | 0.03686 | | | 7.61 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: 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 = 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 : 256493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256493 -521.25122 -521.25122 30.332193 -41.143173 -21.644368 153.78412 -521.25122 0 256500 -521.25124 -521.25124 -57.245316 -79.686707 -76.072346 -15.976895 -521.25124 0 256600 -521.25125 -521.25125 -0.37845623 -0.99537326 -0.75014633 0.61015088 -521.25125 0 256700 -521.25125 -521.25125 -0.1561003 -0.11076758 -0.21988474 -0.13764859 -521.25125 0 256800 -521.25125 -521.25125 -0.26572654 0.35243038 -0.50708789 -0.64252212 -521.25125 0 256900 -521.25125 -521.25125 0.012573152 0.0044694726 0.012127318 0.021122665 -521.25125 0 257000 -521.25125 -521.25125 0.0049500716 0.0049791986 0.012458998 -0.0025879821 -521.25125 0 257100 -521.25125 -521.25125 0.0092078712 -0.0039553471 0.019025623 0.012553338 -521.25125 0 257200 -521.25125 -521.25125 -1.443931e-05 0.00013267804 0.00013533731 -0.00031133328 -521.25125 0 257241 -521.25125 -521.25125 1.5244866e-05 1.4402238e-05 1.5258916e-05 1.6073445e-05 -521.25125 0 Loop time of 1.00065 on 1 procs for 748 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 = -521.251223311 -521.251251287 -521.251251287 Force two-norm initial, final = 0.121758 3.97716e-08 Force max component initial, final = 0.114995 1.20187e-08 Final line search alpha, max atom move = 1 1.20187e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85329 | 0.85329 | 0.85329 | 0.0 | 85.27 Neigh | 0.04095 | 0.04095 | 0.04095 | 0.0 | 4.09 Comm | 0.037801 | 0.037801 | 0.037801 | 0.0 | 3.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.06775 | | | 6.77 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: 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 = 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 : 257241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257241 -521.23442 -521.23442 -37.960601 -93.076227 -119.22409 98.418511 -521.23442 0 257300 -521.23453 -521.23453 -1.2824257 0.61690654 -2.835932 -1.6282516 -521.23453 0 257400 -521.23453 -521.23453 -1.491123 -2.7465731 -0.88082541 -0.84597045 -521.23453 0 257500 -521.23453 -521.23453 -0.79433918 -0.57545426 0.28640532 -2.0939686 -521.23453 0 257600 -521.23453 -521.23453 -0.48467 -0.37459303 -0.60777695 -0.47164001 -521.23453 0 257700 -521.23453 -521.23453 -0.34848173 -0.33819611 -0.30726852 -0.39998058 -521.23453 0 257800 -521.23453 -521.23453 0.0020830795 0.004334592 0.0014018071 0.00051283932 -521.23453 0 257900 -521.23453 -521.23453 -6.6038387e-05 -4.1551394e-05 -7.0788884e-05 -8.5774882e-05 -521.23453 0 258000 -521.23453 -521.23453 1.3205591e-08 2.0956326e-07 5.5656602e-08 -2.2560309e-07 -521.23453 0 258006 -521.23453 -521.23453 1.5964111e-08 1.0614137e-07 -9.7033698e-08 3.8784661e-08 -521.23453 0 Loop time of 1.01176 on 1 procs for 765 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.234418647 -521.23453047 -521.23453047 Force two-norm initial, final = 0.144139 1.14695e-10 Force max component initial, final = 0.089153 7.93707e-11 Final line search alpha, max atom move = 1 7.93707e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88302 | 0.88302 | 0.88302 | 0.0 | 87.28 Neigh | 0.0071986 | 0.0071986 | 0.0071986 | 0.0 | 0.71 Comm | 0.037375 | 0.037375 | 0.037375 | 0.0 | 3.69 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.08327 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 258006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258006 -521.22759 -521.22759 11.35155 15.055543 -109.60568 128.60479 -521.22759 0 258100 -521.22783 -521.22783 -0.42205321 -0.22626479 -0.2266884 -0.81320644 -521.22783 0 258200 -521.22783 -521.22783 -0.78628207 -0.12440193 -1.2753389 -0.95910533 -521.22783 0 258300 -521.22783 -521.22783 -0.6746424 -0.35656863 -0.53941366 -1.1279449 -521.22783 0 258400 -521.22783 -521.22783 0.52348349 0.4798978 0.67743258 0.41312009 -521.22783 0 258500 -521.22783 -521.22783 0.095805682 0.081685418 0.096848846 0.10888278 -521.22783 0 258600 -521.22783 -521.22783 0.061653356 0.12401546 0.1305216 -0.06957699 -521.22783 0 258700 -521.22783 -521.22783 0.015668701 0.015045715 0.013470581 0.018489808 -521.22783 0 258800 -521.22783 -521.22783 4.2348661e-06 6.9315933e-06 5.2827811e-06 4.9022397e-07 -521.22783 0 258855 -521.22783 -521.22783 1.8511619e-08 9.7721734e-08 -2.105265e-08 -2.1134228e-08 -521.22783 0 Loop time of 1.2585 on 1 procs for 849 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 = -521.227585324 -521.227834984 -521.227834984 Force two-norm initial, final = 0.147725 7.93717e-11 Force max component initial, final = 0.0961654 7.30714e-11 Final line search alpha, max atom move = 1 7.30714e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 90.24 Neigh | 0.0025632 | 0.0025632 | 0.0025632 | 0.0 | 0.20 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 2.06 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.09332 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 258855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258855 -521.23021 -521.23021 87.350956 152.81547 -10.303261 119.54066 -521.23021 0 258900 -521.23059 -521.23059 -0.46135979 -0.15932105 -0.74187677 -0.48288154 -521.23059 0 259000 -521.23059 -521.23059 1.6582831 1.8519907 1.7042832 1.4185755 -521.23059 0 259100 -521.23059 -521.23059 -0.19161524 -0.21321231 -0.44474533 0.083111908 -521.23059 0 259200 -521.23059 -521.23059 -0.22431753 -0.52354097 -0.16306964 0.01365802 -521.23059 0 259300 -521.23059 -521.23059 -1.5186767e-05 0.00022377211 -0.00012985512 -0.00013947728 -521.23059 0 259400 -521.23059 -521.23059 -3.20571e-07 -1.5208898e-07 -8.096365e-07 1.2490828e-11 -521.23059 0 259499 -521.23059 -521.23059 7.0288223e-09 -7.2614864e-09 1.4630917e-08 1.3717036e-08 -521.23059 0 Loop time of 1.40546 on 1 procs for 644 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 = -521.230210607 -521.230590604 -521.230590604 Force two-norm initial, final = 0.171865 2.5339e-11 Force max component initial, final = 0.114267 1.09402e-11 Final line search alpha, max atom move = 1 1.09402e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 88.62 Neigh | 0.0036204 | 0.0036204 | 0.0036204 | 0.0 | 0.26 Comm | 0.01916 | 0.01916 | 0.01916 | 0.0 | 1.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.05 Other | | 0.1363 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 259499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259499 -521.239 -521.239 88.114471 164.80191 100.11306 -0.57156056 -521.239 0 259500 -521.23901 -521.23901 -115.16315 -78.808975 -110.19046 -156.49 -521.23901 0 259600 -521.2396 -521.2396 -3.6173111 12.987065 -17.113223 -6.7257752 -521.2396 0 259700 -521.2396 -521.2396 -0.3215544 -0.33772112 0.021631093 -0.64857317 -521.2396 0 259800 -521.2396 -521.2396 -0.2197881 -0.2489373 -0.083171924 -0.32725508 -521.2396 0 259900 -521.2396 -521.2396 -0.012262303 0.026900293 -0.048968675 -0.014718525 -521.2396 0 260000 -521.2396 -521.2396 0.00060758568 0.00067643923 0.00052664975 0.00061966806 -521.2396 0 260068 -521.2396 -521.2396 -4.159299e-05 -1.8518337e-05 -6.4838e-05 -4.1422634e-05 -521.2396 0 Loop time of 1.35123 on 1 procs for 569 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 = -521.239001488 -521.239600698 -521.239600698 Force two-norm initial, final = 0.178916 1.50035e-07 Force max component initial, final = 0.123227 4.84785e-08 Final line search alpha, max atom move = 1 4.84785e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 85.41 Neigh | 0.049039 | 0.049039 | 0.049039 | 0.0 | 3.63 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 1.44 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1279 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 260068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260068 -521.24955 -521.24955 9.723342 60.305369 162.13331 -193.26865 -521.24955 0 260100 -521.25044 -521.25044 -50.984872 -87.415409 -18.946931 -46.592277 -521.25044 0 260200 -521.25051 -521.25051 -1.0488831 -0.66149336 -1.7162737 -0.76888229 -521.25051 0 260300 -521.25052 -521.25052 -0.29885394 -0.44576888 -0.36905496 -0.081737972 -521.25052 0 260400 -521.25052 -521.25052 -0.24586724 -0.1126379 -0.62737429 0.0024104715 -521.25052 0 260500 -521.25052 -521.25052 0.027250235 0.032304129 0.027718169 0.021728408 -521.25052 0 260600 -521.25052 -521.25052 -0.00042246057 -0.0049152803 -0.0082007015 0.0118486 -521.25052 0 260700 -521.25052 -521.25052 -0.010224141 -0.010325905 -0.01213663 -0.0082098882 -521.25052 0 260800 -521.25052 -521.25052 -0.00020823078 -0.0047460196 0.0019414741 0.0021798532 -521.25052 0 260900 -521.25052 -521.25052 -1.4323326e-07 -1.5390291e-07 -1.2357807e-07 -1.5221879e-07 -521.25052 0 261000 -521.25052 -521.25052 -8.5527006e-08 -1.7272048e-08 -1.1576435e-07 -1.2354462e-07 -521.25052 0 261013 -521.25052 -521.25052 -2.6559434e-08 -6.1432957e-09 -9.8239106e-10 -7.2552617e-08 -521.25052 0 Loop time of 1.67348 on 1 procs for 945 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 = -521.249545195 -521.250516314 -521.250516314 Force two-norm initial, final = 0.227821 5.64669e-11 Force max component initial, final = 0.144506 5.4251e-11 Final line search alpha, max atom move = 1 5.4251e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 82.73 Neigh | 0.10746 | 0.10746 | 0.10746 | 0.0 | 6.42 Comm | 0.034489 | 0.034489 | 0.034489 | 0.0 | 2.06 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.07 Other | | 0.1457 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 261013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261013 -521.25863 -521.25863 -80.377678 -25.859617 150.15638 -365.4298 -521.25863 0 261100 -521.25995 -521.25995 11.921905 13.908702 3.2650579 18.591953 -521.25995 0 261200 -521.25996 -521.25996 -0.32716993 -0.16387506 -0.20873502 -0.60889971 -521.25996 0 261300 -521.25996 -521.25996 -0.35427666 -0.45066277 -0.36563814 -0.24652906 -521.25996 0 261400 -521.25996 -521.25996 -0.0032583697 -0.004664297 -0.0014683076 -0.0036425045 -521.25996 0 261500 -521.25996 -521.25996 1.4671873e-06 1.7626788e-06 2.55939e-05 -2.2955017e-05 -521.25996 0 261593 -521.25996 -521.25996 -1.5386466e-08 -3.7714682e-08 1.9216916e-10 -8.6368837e-09 -521.25996 0 Loop time of 1.23962 on 1 procs for 580 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.258633539 -521.25995609 -521.25995609 Force two-norm initial, final = 0.321949 4.65483e-11 Force max component initial, final = 0.273203 2.81914e-11 Final line search alpha, max atom move = 1 2.81914e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 82.17 Neigh | 0.071995 | 0.071995 | 0.071995 | 0.0 | 5.81 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 2.69 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1149 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 261593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261593 -521.26509 -521.26509 -106.05382 29.534728 83.248409 -430.9446 -521.26509 0 261600 -521.26591 -521.26591 50.045191 50.822876 48.765318 50.54738 -521.26591 0 261700 -521.26635 -521.26635 -0.66804943 37.499994 -16.550738 -22.953404 -521.26635 0 261800 -521.26637 -521.26637 -0.0027904011 -0.063074177 0.017592644 0.03711033 -521.26637 0 261900 -521.26637 -521.26637 0.0099830074 -0.073359415 0.053684105 0.049624332 -521.26637 0 262000 -521.26637 -521.26637 -0.00031612872 -0.00015651682 -0.00044542823 -0.00034644111 -521.26637 0 262100 -521.26637 -521.26637 1.8012486e-08 1.1250373e-07 1.9046445e-07 -2.4893071e-07 -521.26637 0 262200 -521.26637 -521.26637 -1.3368768e-09 5.2153875e-09 -4.8273054e-09 -4.3987126e-09 -521.26637 0 262225 -521.26637 -521.26637 -8.3943051e-10 4.7792598e-09 -1.7335618e-08 1.0038067e-08 -521.26637 0 Loop time of 0.69301 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.265085173 -521.266365911 -521.266365911 Force two-norm initial, final = 0.349278 1.92033e-11 Force max component initial, final = 0.322135 1.29559e-11 Final line search alpha, max atom move = 1 1.29559e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57651 | 0.57651 | 0.57651 | 0.0 | 83.19 Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 5.58 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 3.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05626 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 262225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262225 -521.26877 -521.26877 -58.451564 201.5942 -0.79904457 -376.14985 -521.26877 0 262300 -521.26956 -521.26956 2.6112061 9.3967431 12.839272 -14.402396 -521.26956 0 262400 -521.26957 -521.26957 -0.62891309 -1.1130245 -1.3519955 0.57828076 -521.26957 0 262500 -521.26957 -521.26957 0.00071662523 -0.013052712 0.065396028 -0.050193441 -521.26957 0 262502 -521.26957 -521.26957 -0.0079680083 0.035061696 -0.050174115 -0.0087916063 -521.26957 0 Loop time of 0.341507 on 1 procs for 277 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 = -521.268770575 -521.269565507 -521.269565507 Force two-norm initial, final = 0.331105 5.84403e-05 Force max component initial, final = 0.281129 3.74948e-05 Final line search alpha, max atom move = 1 3.74948e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2748 | 0.2748 | 0.2748 | 0.0 | 80.47 Neigh | 0.030861 | 0.030861 | 0.030861 | 0.0 | 9.04 Comm | 0.010087 | 0.010087 | 0.010087 | 0.0 | 2.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.08 Other | | 0.02542 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 262502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262502 -521.27026 -521.27026 7.3483356 353.259 -70.902823 -260.31117 -521.27026 0 262600 -521.27052 -521.27052 4.6395667 -1.2260324 9.2626183 5.8821141 -521.27052 0 262700 -521.27052 -521.27052 1.5082537 -0.33961709 1.9167951 2.9475831 -521.27052 0 262800 -521.27052 -521.27052 1.7209959 0.2103398 1.5896547 3.3629932 -521.27052 0 262900 -521.27052 -521.27052 -0.010255022 -0.14756872 0.10156091 0.015242744 -521.27052 0 262901 -521.27052 -521.27052 0.056232322 0.12483449 -0.0052322015 0.049094679 -521.27052 0 Loop time of 0.605151 on 1 procs for 399 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 = -521.270262037 -521.270520242 -521.270520242 Force two-norm initial, final = 0.335137 0.000142128 Force max component initial, final = 0.263987 9.327e-05 Final line search alpha, max atom move = 1 9.327e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52685 | 0.52685 | 0.52685 | 0.0 | 87.06 Neigh | 0.029276 | 0.029276 | 0.029276 | 0.0 | 4.84 Comm | 0.013113 | 0.013113 | 0.013113 | 0.0 | 2.17 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.06 Other | | 0.03543 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 262901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262901 -521.27143 -521.27143 23.251658 308.17242 -102.62507 -135.79237 -521.27143 0 263000 -521.27148 -521.27148 -3.247577 -3.423308 -4.8377977 -1.4816251 -521.27148 0 263100 -521.27148 -521.27148 -1.4994402 -1.7990497 -0.85238046 -1.8468904 -521.27148 0 263200 -521.27148 -521.27148 -1.6729209 -2.7129688 -0.21358791 -2.0922059 -521.27148 0 263300 -521.27148 -521.27148 -0.33844416 -0.53706816 -0.14838744 -0.32987688 -521.27148 0 263400 -521.27148 -521.27148 -0.59205637 -0.84015465 -0.22522297 -0.71079148 -521.27148 0 263500 -521.27148 -521.27148 -0.35151864 -0.17610334 -0.18229194 -0.69616065 -521.27148 0 263600 -521.27148 -521.27148 -0.25282209 -0.1783257 -0.19715819 -0.38298239 -521.27148 0 263700 -521.27148 -521.27148 -0.0091086754 -0.015814436 0.0016868376 -0.013198428 -521.27148 0 263800 -521.27148 -521.27148 -0.0086868184 -0.0093993454 -0.0082117445 -0.0084493652 -521.27148 0 263834 -521.27148 -521.27148 -0.00065561334 -0.00026131127 -0.00037018843 -0.0013353403 -521.27148 0 Loop time of 1.31235 on 1 procs for 933 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 = -521.271433002 -521.271481842 -521.271481842 Force two-norm initial, final = 0.264138 4.28635e-06 Force max component initial, final = 0.230281 1.08605e-06 Final line search alpha, max atom move = 1 1.08605e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1642 | 1.1642 | 1.1642 | 0.0 | 88.71 Neigh | 0.0058653 | 0.0058653 | 0.0058653 | 0.0 | 0.45 Comm | 0.027932 | 0.027932 | 0.027932 | 0.0 | 2.13 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1133 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 263834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263834 -521.27445 -521.27445 -26.669049 8.5830982 -88.931856 0.34161124 -521.27445 0 263900 -521.27471 -521.27471 4.2204003 3.9638473 1.9035284 6.7938252 -521.27471 0 264000 -521.27471 -521.27471 -0.044756885 -0.023633765 -0.061189062 -0.049447827 -521.27471 0 264100 -521.27471 -521.27471 -0.055421469 -0.079487638 -0.074123729 -0.01265304 -521.27471 0 264200 -521.27471 -521.27471 -0.00023760606 -0.00019220426 0.00012707976 -0.00064769367 -521.27471 0 264300 -521.27471 -521.27471 -2.5337341e-07 1.911887e-07 -7.4170662e-07 -2.0960233e-07 -521.27471 0 264346 -521.27471 -521.27471 2.7176436e-08 4.5793324e-08 4.9151553e-09 3.0820829e-08 -521.27471 0 Loop time of 1.1363 on 1 procs for 512 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 = -521.274450044 -521.274708946 -521.274708946 Force two-norm initial, final = 0.0975347 4.65906e-11 Force max component initial, final = 0.0664539 3.42195e-11 Final line search alpha, max atom move = 1 3.42195e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96796 | 0.96796 | 0.96796 | 0.0 | 85.18 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 2.22 Comm | 0.047581 | 0.047581 | 0.047581 | 0.0 | 4.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.09486 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 264346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264346 -521.27893 -521.27893 -48.711328 -311.69666 -40.762671 206.32535 -521.27893 0 264400 -521.27983 -521.27983 -6.9825689 1.347026 10.397719 -32.692452 -521.27983 0 264500 -521.27984 -521.27984 0.58525641 0.57818726 0.58035123 0.59723075 -521.27984 0 264600 -521.27984 -521.27984 0.044029823 0.033823843 0.050985379 0.047280246 -521.27984 0 264700 -521.27984 -521.27984 3.3330004e-06 6.0387464e-05 -9.0385811e-05 3.9997348e-05 -521.27984 0 264800 -521.27984 -521.27984 7.4721978e-08 1.5140525e-07 -1.5722354e-07 2.2998423e-07 -521.27984 0 264899 -521.27984 -521.27984 -6.0737669e-08 -6.6574116e-08 -8.4192848e-08 -3.1446044e-08 -521.27984 0 Loop time of 0.880959 on 1 procs for 553 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 = -521.278926965 -521.279842738 -521.279842738 Force two-norm initial, final = 0.307695 8.37146e-11 Force max component initial, final = 0.232922 6.2918e-11 Final line search alpha, max atom move = 1 6.2918e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74895 | 0.74895 | 0.74895 | 0.0 | 85.02 Neigh | 0.028955 | 0.028955 | 0.028955 | 0.0 | 3.29 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 4.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.06452 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 264899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264899 -521.28148 -521.28148 76.455952 -306.32035 21.626415 514.06179 -521.28148 0 264900 -521.28154 -521.28154 -274.10191 -258.15762 -280.25304 -283.89507 -521.28154 0 265000 -521.28359 -521.28359 -21.340328 -8.8189794 -26.929483 -28.272522 -521.28359 0 265100 -521.2836 -521.2836 -1.8705202 -0.75901042 -1.9778522 -2.8746981 -521.2836 0 265200 -521.2836 -521.2836 -2.238109 -4.3766253 -1.0809018 -1.2568 -521.2836 0 265300 -521.2836 -521.2836 1.1100148 2.0641087 1.7061503 -0.44021456 -521.2836 0 265400 -521.2836 -521.2836 0.63659514 0.31633981 0.81642482 0.77702079 -521.2836 0 265500 -521.2836 -521.2836 0.24799144 -0.14027703 0.25009097 0.63416037 -521.2836 0 265600 -521.2836 -521.2836 0.40553013 0.70948561 0.18669885 0.32040592 -521.2836 0 265700 -521.2836 -521.2836 0.0058890631 0.0014081074 -0.035017103 0.051276185 -521.2836 0 265800 -521.2836 -521.2836 0.0016567232 0.0019046847 0.0013747113 0.0016907734 -521.2836 0 265900 -521.2836 -521.2836 4.3710157e-05 4.431509e-05 6.7484734e-05 1.9330648e-05 -521.2836 0 266000 -521.2836 -521.2836 -2.2860384e-07 -1.3740683e-07 -3.7454067e-07 -1.7386402e-07 -521.2836 0 266020 -521.2836 -521.2836 -6.9825479e-09 -1.6583039e-09 8.4064762e-09 -2.7695816e-08 -521.2836 0 Loop time of 1.81109 on 1 procs for 1121 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 = -521.281476709 -521.283601465 -521.283601465 Force two-norm initial, final = 0.484987 2.48744e-11 Force max component initial, final = 0.384169 2.06953e-11 Final line search alpha, max atom move = 1 2.06953e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5743 | 1.5743 | 1.5743 | 0.0 | 86.93 Neigh | 0.037834 | 0.037834 | 0.037834 | 0.0 | 2.09 Comm | 0.042213 | 0.042213 | 0.042213 | 0.0 | 2.33 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.07 Other | | 0.1552 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 266020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266020 -521.27822 -521.27822 280.78168 -45.0092 63.166763 824.18748 -521.27822 0 266100 -521.28178 -521.28178 -32.874152 -32.581155 -37.520711 -28.520591 -521.28178 0 266200 -521.2818 -521.2818 -2.8911646 -3.5484682 -1.5151087 -3.6099168 -521.2818 0 266300 -521.2818 -521.2818 -0.35368308 0.14272241 -0.077124389 -1.1266473 -521.2818 0 266400 -521.2818 -521.2818 -0.097518882 0.19709733 -0.26068771 -0.22896627 -521.2818 0 266500 -521.2818 -521.2818 0.0035535004 0.0034562039 0.0038926932 0.0033116042 -521.2818 0 266600 -521.2818 -521.2818 -6.5354537e-08 7.4780015e-07 -7.2886464e-07 -2.1499912e-07 -521.2818 0 266679 -521.2818 -521.2818 -4.280378e-09 -6.3801656e-09 -2.7632223e-09 -3.6977461e-09 -521.2818 0 Loop time of 1.02956 on 1 procs for 659 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 = -521.278224802 -521.281799571 -521.281799571 Force two-norm initial, final = 0.664703 1.00307e-11 Force max component initial, final = 0.61601 4.77003e-12 Final line search alpha, max atom move = 1 4.77003e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85627 | 0.85627 | 0.85627 | 0.0 | 83.17 Neigh | 0.075786 | 0.075786 | 0.075786 | 0.0 | 7.36 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.072 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 266679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266679 -521.26801 -521.26801 391.90329 122.56378 60.412967 992.73313 -521.26801 0 266700 -521.27205 -521.27205 120.96256 115.10232 110.72369 137.06166 -521.27205 0 266800 -521.27243 -521.27243 -4.8461887 -8.2350324 -7.9407601 1.6372265 -521.27243 0 266900 -521.27243 -521.27243 -0.085945239 -0.077558292 -0.038538939 -0.14173848 -521.27243 0 266970 -521.27243 -521.27243 -0.1253638 -0.29476388 -0.075218965 -0.0061085561 -521.27243 0 Loop time of 0.616214 on 1 procs for 291 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 = -521.268014149 -521.27243155 -521.27243155 Force two-norm initial, final = 0.79705 0.000244205 Force max component initial, final = 0.74213 0.000220418 Final line search alpha, max atom move = 1 0.000220418 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49093 | 0.49093 | 0.49093 | 0.0 | 79.67 Neigh | 0.050367 | 0.050367 | 0.050367 | 0.0 | 8.17 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 1.96 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.06 Other | | 0.06243 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 266970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266970 -521.25192 -521.25192 328.9619 13.39029 18.717856 954.77755 -521.25192 0 267000 -521.25584 -521.25584 -65.369346 -18.965359 82.428395 -259.57108 -521.25584 0 267100 -521.25604 -521.25604 -1.9124928 -8.7820115 -10.565789 13.610322 -521.25604 0 267200 -521.25605 -521.25605 -0.88554499 -1.133989 -1.1436994 -0.37894657 -521.25605 0 267300 -521.25605 -521.25605 -1.3067295 -0.8236448 -1.5510884 -1.5454554 -521.25605 0 267400 -521.25605 -521.25605 0.26013335 0.14339077 0.10675076 0.5302585 -521.25605 0 267500 -521.25605 -521.25605 0.67311319 0.94501791 0.93505617 0.1392655 -521.25605 0 267600 -521.25605 -521.25605 0.42235914 0.31096371 0.3609621 0.5951516 -521.25605 0 267700 -521.25605 -521.25605 -0.42678648 -0.60885978 -0.60690411 -0.064595559 -521.25605 0 267800 -521.25605 -521.25605 -0.18116671 -0.31037325 0.089754367 -0.32288125 -521.25605 0 267900 -521.25605 -521.25605 -0.19527331 -0.55994738 -0.080092436 0.05421987 -521.25605 0 268000 -521.25605 -521.25605 -0.12740778 0.09839909 -0.2178782 -0.26274423 -521.25605 0 268085 -521.25605 -521.25605 -0.0064222906 0.0283007 -0.03380588 -0.013761692 -521.25605 0 Loop time of 1.7162 on 1 procs for 1115 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 = -521.251924116 -521.256049935 -521.256049935 Force two-norm initial, final = 0.762487 3.45975e-05 Force max component initial, final = 0.713921 2.52835e-05 Final line search alpha, max atom move = 1 2.52835e-05 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 84.45 Neigh | 0.085366 | 0.085366 | 0.085366 | 0.0 | 4.97 Comm | 0.039938 | 0.039938 | 0.039938 | 0.0 | 2.33 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.07 Other | | 0.14 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 268085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268085 -521.23121 -521.23121 161.92488 -231.39921 -41.061384 758.23523 -521.23121 0 268100 -521.23405 -521.23405 -36.147966 -296.09579 258.6559 -71.00401 -521.23405 0 268200 -521.23433 -521.23433 2.3870521 -2.319072 2.0470056 7.4332227 -521.23433 0 268300 -521.23433 -521.23433 -0.13809659 -0.69784984 -0.1089823 0.39254236 -521.23433 0 268395 -521.23433 -521.23433 -0.0002215156 -0.00021052098 -0.00022740706 -0.00022661876 -521.23433 0 Loop time of 0.431602 on 1 procs for 310 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 = -521.231208745 -521.234332288 -521.234332288 Force two-norm initial, final = 0.640068 2.87729e-07 Force max component initial, final = 0.567077 1.70101e-07 Final line search alpha, max atom move = 1 1.70101e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36057 | 0.36057 | 0.36057 | 0.0 | 83.54 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 5.53 Comm | 0.012006 | 0.012006 | 0.012006 | 0.0 | 2.78 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.03473 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 268395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268395 -521.20666 -521.20666 11.467738 -397.99025 -84.995716 517.38918 -521.20666 0 268400 -521.20841 -521.20841 222.8818 -60.914079 532.1672 197.39228 -521.20841 0 268500 -521.20878 -521.20878 -15.037267 -15.893341 -16.315562 -12.902897 -521.20878 0 268600 -521.20878 -521.20878 -0.23011415 -0.094097778 -0.81917489 0.22293023 -521.20878 0 268700 -521.20878 -521.20878 0.073384926 0.11515523 0.00059336205 0.10440618 -521.20878 0 268800 -521.20878 -521.20878 0.0011700988 0.00092714045 0.0017013783 0.00088177773 -521.20878 0 268900 -521.20878 -521.20878 -2.7065596e-07 -2.7202947e-07 -2.8783678e-07 -2.5210162e-07 -521.20878 0 268985 -521.20878 -521.20878 -5.0326052e-09 -6.2661915e-09 -4.5785441e-10 -8.3737697e-09 -521.20878 0 Loop time of 0.897941 on 1 procs for 590 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 = -521.206657286 -521.208781562 -521.208781562 Force two-norm initial, final = 0.533501 1.14932e-11 Force max component initial, final = 0.387008 6.26294e-12 Final line search alpha, max atom move = 1 6.26294e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7666 | 0.7666 | 0.7666 | 0.0 | 85.37 Neigh | 0.044864 | 0.044864 | 0.044864 | 0.0 | 5.00 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.32 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.06484 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 268985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268985 -521.17854 -521.17854 -57.380687 -408.78344 -101.14389 337.78527 -521.17854 0 269000 -521.17989 -521.17989 21.261042 21.737729 10.114617 31.930779 -521.17989 0 269100 -521.17997 -521.17997 -0.3970252 -0.6917613 -0.84431939 0.34500509 -521.17997 0 269200 -521.17997 -521.17997 0.005910261 0.012018134 -0.021861401 0.02757405 -521.17997 0 269300 -521.17997 -521.17997 4.6124452e-06 -1.5893348e-06 6.1305499e-06 9.2961206e-06 -521.17997 0 269400 -521.17997 -521.17997 -9.9521891e-09 -1.9595537e-08 -3.0180884e-08 1.9919854e-08 -521.17997 0 269416 -521.17997 -521.17997 -1.7610416e-08 -1.8036448e-08 -2.0505541e-08 -1.428926e-08 -521.17997 0 Loop time of 0.689712 on 1 procs for 431 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 = -521.17853718 -521.179967236 -521.179967236 Force two-norm initial, final = 0.440137 3.06032e-11 Force max component initial, final = 0.305799 1.53402e-11 Final line search alpha, max atom move = 1 1.53402e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56215 | 0.56215 | 0.56215 | 0.0 | 81.51 Neigh | 0.039359 | 0.039359 | 0.039359 | 0.0 | 5.71 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.39 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.07115 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 269416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269416 -521.14744 -521.14744 -66.458667 -357.7475 -110.21314 268.58464 -521.14744 0 269500 -521.14841 -521.14841 0.93957714 0.52364755 0.16032588 2.134758 -521.14841 0 269600 -521.14841 -521.14841 0.11702521 0.080152289 0.25262274 0.018300587 -521.14841 0 269700 -521.14841 -521.14841 0.028127585 -0.005281846 0.062152368 0.027512233 -521.14841 0 269800 -521.14841 -521.14841 -0.069171547 -0.063736663 -0.05978617 -0.083991809 -521.14841 0 269821 -521.14841 -521.14841 -0.019387167 -0.086417421 0.067964723 -0.039708803 -521.14841 0 Loop time of 0.489027 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.147439224 -521.148408045 -521.148408045 Force two-norm initial, final = 0.37407 8.82012e-05 Force max component initial, final = 0.267636 6.46587e-05 Final line search alpha, max atom move = 1 6.46587e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41041 | 0.41041 | 0.41041 | 0.0 | 83.92 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 4.35 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04231 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 269821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269821 -521.11548 -521.11548 -43.93345 -314.92167 -123.40317 306.5245 -521.11548 0 269900 -521.11613 -521.11613 -8.618061 -10.212945 -8.6855121 -6.9557257 -521.11613 0 270000 -521.11613 -521.11613 -0.18578624 -0.32641854 -0.0035344402 -0.22740574 -521.11613 0 270100 -521.11613 -521.11613 7.3369759e-06 1.3258876e-05 8.0866034e-05 -7.2113982e-05 -521.11613 0 270200 -521.11613 -521.11613 -1.4398901e-07 1.1964723e-06 -1.287871e-06 -3.4056826e-07 -521.11613 0 270300 -521.11613 -521.11613 -2.4987142e-08 3.5301972e-07 -8.9159962e-08 -3.3882119e-07 -521.11613 0 270400 -521.11613 -521.11613 5.6780623e-09 6.8049202e-09 1.6946074e-09 8.5346594e-09 -521.11613 0 270402 -521.11613 -521.11613 2.9660891e-08 3.0905538e-08 4.295446e-08 1.5122674e-08 -521.11613 0 Loop time of 0.985189 on 1 procs for 581 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 = -521.115481921 -521.116134155 -521.116134155 Force two-norm initial, final = 0.359759 4.19673e-11 Force max component initial, final = 0.235608 3.21381e-11 Final line search alpha, max atom move = 1 3.21381e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86505 | 0.86505 | 0.86505 | 0.0 | 87.81 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 1.91 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.07 Other | | 0.08016 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 270402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270402 -521.08658 -521.08658 21.399417 -226.93954 -123.07859 414.21639 -521.08658 0 270500 -521.08705 -521.08705 7.368165 5.9062408 4.8046468 11.393608 -521.08705 0 270600 -521.08705 -521.08705 0.12480207 0.14715398 0.23457716 -0.0073249381 -521.08705 0 270700 -521.08705 -521.08705 -0.0013029093 -0.0032795559 -0.003021666 0.0023924939 -521.08705 0 270800 -521.08705 -521.08705 0.0021616448 -0.021067847 0.017869084 0.0096836972 -521.08705 0 270900 -521.08705 -521.08705 4.5208323e-06 4.3748792e-06 5.4177653e-06 3.7698524e-06 -521.08705 0 270980 -521.08705 -521.08705 -3.7922048e-08 -2.3482234e-08 -1.343016e-07 4.4017694e-08 -521.08705 0 Loop time of 0.96639 on 1 procs for 578 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 = -521.086579426 -521.087053314 -521.087053314 Force two-norm initial, final = 0.374464 1.50707e-10 Force max component initial, final = 0.309909 1.00491e-10 Final line search alpha, max atom move = 1 1.00491e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8391 | 0.8391 | 0.8391 | 0.0 | 86.83 Neigh | 0.022174 | 0.022174 | 0.022174 | 0.0 | 2.29 Comm | 0.035437 | 0.035437 | 0.035437 | 0.0 | 3.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.06897 | | | 7.14 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: 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 : 270980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270980 -521.06552 -521.06552 162.32137 14.652793 -74.098063 546.40938 -521.06552 0 271000 -521.06589 -521.06589 -30.731817 -23.366297 -53.114146 -15.715008 -521.06589 0 271100 -521.06596 -521.06596 2.912564 3.3090154 5.9069989 -0.4783224 -521.06596 0 271200 -521.06596 -521.06596 0.68316716 0.51768179 1.0253131 0.50650658 -521.06596 0 271300 -521.06596 -521.06596 1.1344975 0.89534262 1.48598 1.0221699 -521.06596 0 271400 -521.06596 -521.06596 0.037975683 0.081363429 0.069337247 -0.036773628 -521.06596 0 271500 -521.06596 -521.06596 0.0013670283 0.0031977992 0.0017563286 -0.00085304278 -521.06596 0 271600 -521.06596 -521.06596 1.2443678e-05 -2.9829274e-05 8.6750931e-05 -1.9590624e-05 -521.06596 0 271700 -521.06596 -521.06596 5.6232819e-07 -1.5362328e-05 -2.404423e-07 1.7289755e-05 -521.06596 0 271790 -521.06596 -521.06596 -2.444495e-08 -3.4565645e-08 -4.1879861e-08 3.1106568e-09 -521.06596 0 Loop time of 1.24118 on 1 procs for 810 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 = -521.06552254 -521.065957616 -521.065957616 Force two-norm initial, final = 0.417692 4.16447e-11 Force max component initial, final = 0.408837 3.13404e-11 Final line search alpha, max atom move = 1 3.13404e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 82.07 Neigh | 0.059333 | 0.059333 | 0.059333 | 0.0 | 4.78 Comm | 0.046805 | 0.046805 | 0.046805 | 0.0 | 3.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.1154 | | | 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: 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 = 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 : 271790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271790 -521.05643 -521.05643 348.03338 391.26676 20.60433 632.22905 -521.05643 0 271800 -521.0567 -521.0567 -39.775843 -15.389354 -74.963377 -28.974798 -521.0567 0 271900 -521.05687 -521.05687 0.62696193 0.43638635 0.60601568 0.83848376 -521.05687 0 272000 -521.05687 -521.05687 0.056817551 0.10220198 -0.031576069 0.099826742 -521.05687 0 272100 -521.05687 -521.05687 0.11615166 0.047816478 0.14954439 0.15109411 -521.05687 0 272200 -521.05687 -521.05687 -0.002373793 -0.013518252 0.0062341917 0.0001626813 -521.05687 0 272257 -521.05687 -521.05687 1.1776457e-05 1.289605e-05 1.1734251e-05 1.0699069e-05 -521.05687 0 Loop time of 0.725481 on 1 procs for 467 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 = -521.056430202 -521.056869843 -521.056869843 Force two-norm initial, final = 0.559377 2.0887e-08 Force max component initial, final = 0.473093 9.65065e-09 Final line search alpha, max atom move = 1 9.65065e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62769 | 0.62769 | 0.62769 | 0.0 | 86.52 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.82 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 2.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.07 Other | | 0.06074 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 272257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272257 -521.06077 -521.06077 440.4975 675.64437 89.290479 556.55764 -521.06077 0 272300 -521.06106 -521.06106 -176.20328 -166.91316 -150.556 -211.14069 -521.06106 0 272400 -521.06108 -521.06108 -2.1247987 -2.7870085 -1.8469137 -1.7404739 -521.06108 0 272500 -521.06108 -521.06108 -0.13378266 -0.1910449 -0.080489784 -0.12981331 -521.06108 0 272528 -521.06108 -521.06108 -0.0060888551 -0.0091764111 -0.004676962 -0.0044131922 -521.06108 0 Loop time of 0.33327 on 1 procs for 271 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 = -521.060770909 -521.06108149 -521.06108149 Force two-norm initial, final = 0.660046 8.97333e-06 Force max component initial, final = 0.50565 6.86762e-06 Final line search alpha, max atom move = 1 6.86762e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26622 | 0.26622 | 0.26622 | 0.0 | 79.88 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 8.75 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 3.08 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.08 Other | | 0.02727 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 272528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272528 -521.07606 -521.07606 331.22679 666.44658 67.549709 259.68407 -521.07606 0 272600 -521.07622 -521.07622 -22.354097 -26.42714 -33.126607 -7.5085447 -521.07622 0 272700 -521.07622 -521.07622 -1.7138699 1.2552598 -1.7977501 -4.5991195 -521.07622 0 272800 -521.07622 -521.07622 -0.27387548 -0.18765035 -0.35823925 -0.27573685 -521.07622 0 272900 -521.07622 -521.07622 -0.048588194 -0.24476684 -0.14729385 0.24629611 -521.07622 0 273000 -521.07622 -521.07622 9.389967e-05 0.0044348579 -0.0017921826 -0.0023609763 -521.07622 0 273100 -521.07622 -521.07622 3.4517046e-07 1.230368e-05 -9.4555308e-06 -1.8126383e-06 -521.07622 0 273200 -521.07622 -521.07622 3.7365287e-08 1.4568853e-08 7.3971467e-08 2.355554e-08 -521.07622 0 273300 -521.07622 -521.07622 4.66508e-11 5.9922365e-09 -6.6373526e-09 7.850685e-10 -521.07622 0 273307 -521.07622 -521.07622 -4.9310082e-09 -1.0834747e-08 -1.7326031e-08 1.3367753e-08 -521.07622 0 Loop time of 1.40056 on 1 procs for 779 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 = -521.076057601 -521.076222413 -521.076222413 Force two-norm initial, final = 0.539941 1.84312e-11 Force max component initial, final = 0.498839 1.29706e-11 Final line search alpha, max atom move = 1 1.29706e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 84.88 Neigh | 0.032374 | 0.032374 | 0.032374 | 0.0 | 2.31 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 2.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.1384 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 273307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273307 -521.09788 -521.09788 85.382865 444.60942 -22.166053 -166.29477 -521.09788 0 273400 -521.09837 -521.09837 -5.2683348 -2.0295567 -2.0173592 -11.758088 -521.09837 0 273500 -521.09838 -521.09838 -1.3175901 -0.61251187 0.24831942 -3.5885779 -521.09838 0 273600 -521.09838 -521.09838 -0.49463432 0.11021716 -0.79674861 -0.79737153 -521.09838 0 273700 -521.09838 -521.09838 0.0061340987 0.0022923823 0.0064483857 0.009661528 -521.09838 0 273800 -521.09838 -521.09838 -1.7980678e-06 -1.4590515e-07 -4.2506296e-06 -9.9766864e-07 -521.09838 0 273900 -521.09838 -521.09838 1.7878062e-07 1.8601288e-07 1.7384557e-07 1.7648341e-07 -521.09838 0 273905 -521.09838 -521.09838 -1.6154967e-07 -2.350442e-07 -1.2848276e-07 -1.2112205e-07 -521.09838 0 Loop time of 1.4244 on 1 procs for 598 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 = -521.097883876 -521.098378468 -521.098378468 Force two-norm initial, final = 0.366965 2.21915e-10 Force max component initial, final = 0.33282 1.7592e-10 Final line search alpha, max atom move = 1 1.7592e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 84.97 Neigh | 0.085311 | 0.085311 | 0.085311 | 0.0 | 5.99 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 1.50 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1067 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 273905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273905 -521.12403 -521.12403 -145.60937 242.99092 -109.36237 -570.45667 -521.12403 0 274000 -521.12545 -521.12545 -12.422021 -23.484422 8.6759863 -22.457627 -521.12545 0 274100 -521.12546 -521.12546 -0.24405393 -0.30710543 -0.15041535 -0.27464102 -521.12546 0 274200 -521.12546 -521.12546 0.0020128158 0.0021693388 0.0018318376 0.002037271 -521.12546 0 274300 -521.12546 -521.12546 1.1497203e-06 1.2276626e-06 9.9853438e-07 1.222964e-06 -521.12546 0 274335 -521.12546 -521.12546 -2.4732164e-09 1.2352544e-08 -4.8645442e-09 -1.4907649e-08 -521.12546 0 Loop time of 1.05855 on 1 procs for 430 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 = -521.124033079 -521.125460635 -521.125460635 Force two-norm initial, final = 0.49133 1.55738e-11 Force max component initial, final = 0.427011 1.11598e-11 Final line search alpha, max atom move = 1 1.11598e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86909 | 0.86909 | 0.86909 | 0.0 | 82.10 Neigh | 0.086561 | 0.086561 | 0.086561 | 0.0 | 8.18 Comm | 0.044548 | 0.044548 | 0.044548 | 0.0 | 4.21 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.05775 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 274335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274335 -521.15534 -521.15534 -276.02839 177.00362 -145.83132 -859.25745 -521.15534 0 274400 -521.15784 -521.15784 -3.5611299 -5.3380439 -11.564931 6.2195856 -521.15784 0 274500 -521.15788 -521.15788 19.507321 22.892418 12.835172 22.794374 -521.15788 0 274600 -521.15789 -521.15789 0.84169651 0.39811757 2.8090629 -0.68209093 -521.15789 0 274700 -521.15789 -521.15789 0.25019135 -0.73326922 1.902872 -0.41902877 -521.15789 0 274800 -521.15789 -521.15789 0.0042404433 0.0039046473 0.0047086203 0.0041080622 -521.15789 0 274900 -521.15789 -521.15789 1.9927743e-07 2.6944607e-06 -7.1541048e-06 5.0574764e-06 -521.15789 0 275000 -521.15789 -521.15789 -1.6504204e-07 2.8269045e-07 4.9494078e-07 -1.2727574e-06 -521.15789 0 275027 -521.15789 -521.15789 5.9778448e-08 -2.4553707e-08 1.1983122e-07 8.4057833e-08 -521.15789 0 Loop time of 1.53436 on 1 procs for 692 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 = -521.155341596 -521.157885751 -521.157885751 Force two-norm initial, final = 0.689184 1.11261e-10 Force max component initial, final = 0.643102 8.9669e-11 Final line search alpha, max atom move = 1 8.9669e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1951 | 1.1951 | 1.1951 | 0.0 | 77.89 Neigh | 0.10059 | 0.10059 | 0.10059 | 0.0 | 6.56 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 3.32 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.1868 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 275027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275027 -521.19295 -521.19295 -323.10874 175.02153 -130.5469 -1013.8009 -521.19295 0 275100 -521.19638 -521.19638 -1.0721547 -7.2829099 1.621452 2.4449939 -521.19638 0 275200 -521.19641 -521.19641 0.030042491 -0.032271898 -0.033961263 0.15636064 -521.19641 0 275300 -521.19641 -521.19641 0.70593886 1.1805465 0.14361965 0.79365039 -521.19641 0 275329 -521.19641 -521.19641 -0.17275087 -0.24035551 -0.24871534 -0.029181751 -521.19641 0 Loop time of 0.809241 on 1 procs for 302 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 = -521.192953476 -521.196412568 -521.196412568 Force two-norm initial, final = 0.803639 0.000282413 Force max component initial, final = 0.758615 0.000186067 Final line search alpha, max atom move = 1 0.000186067 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67568 | 0.67568 | 0.67568 | 0.0 | 83.50 Neigh | 0.086999 | 0.086999 | 0.086999 | 0.0 | 10.75 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 1.58 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.03334 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 275329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275329 -521.23562 -521.23562 -357.36739 97.63057 -98.768068 -1070.9647 -521.23562 0 275400 -521.2397 -521.2397 26.507953 28.101044 18.115735 33.307081 -521.2397 0 275500 -521.23975 -521.23975 0.47025013 0.36780433 0.45023348 0.59271257 -521.23975 0 275600 -521.23975 -521.23975 -0.14133793 0.55694092 -0.43039734 -0.55055736 -521.23975 0 275700 -521.23975 -521.23975 0.00016538529 0.00019066851 0.00019229838 0.00011318898 -521.23975 0 275800 -521.23975 -521.23975 -1.6699877e-07 -2.5627682e-07 -4.2123302e-07 1.7651351e-07 -521.23975 0 275866 -521.23975 -521.23975 2.4887693e-07 2.1244687e-07 2.5184206e-07 2.8234186e-07 -521.23975 0 Loop time of 1.28466 on 1 procs for 537 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 = -521.235616096 -521.239748698 -521.239748698 Force two-norm initial, final = 0.84102 3.25082e-10 Force max component initial, final = 0.801206 2.1125e-10 Final line search alpha, max atom move = 1 2.1125e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 81.75 Neigh | 0.1068 | 0.1068 | 0.1068 | 0.0 | 8.31 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 1.56 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.1069 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 275866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275866 -521.27945 -521.27945 -401.57669 -57.799412 -71.911655 -1075.019 -521.27945 0 275900 -521.28374 -521.28374 -18.178935 -0.3356449 13.983467 -68.184626 -521.28374 0 276000 -521.28403 -521.28403 5.8592962 5.9252319 6.2786952 5.3739615 -521.28403 0 276100 -521.28403 -521.28403 -0.43358777 -0.40005529 -0.39978552 -0.50092249 -521.28403 0 276200 -521.28403 -521.28403 -0.022301411 0.015434861 -0.052283812 -0.030055282 -521.28403 0 276300 -521.28403 -521.28403 -1.1228096e-05 -2.1264653e-05 7.7221623e-07 -1.3191853e-05 -521.28403 0 276368 -521.28403 -521.28403 4.0212421e-07 5.9886096e-06 -3.2605775e-06 -1.5216595e-06 -521.28403 0 Loop time of 1.19846 on 1 procs for 502 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 = -521.279448833 -521.284027977 -521.284027977 Force two-norm initial, final = 0.845232 7.23955e-09 Force max component initial, final = 0.804045 4.47765e-09 Final line search alpha, max atom move = 1 4.47765e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 87.12 Neigh | 0.039646 | 0.039646 | 0.039646 | 0.0 | 3.31 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 1.46 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.09649 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 276368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276368 -521.31987 -521.31987 -412.46997 -152.33123 -44.887227 -1040.1914 -521.31987 0 276400 -521.32423 -521.32423 -230.84071 -251.3445 -210.42565 -230.75199 -521.32423 0 276500 -521.32449 -521.32449 -1.1599208 -0.065672112 -2.9227087 -0.49138163 -521.32449 0 276600 -521.32449 -521.32449 0.19783099 -0.99292278 0.93462367 0.65179208 -521.32449 0 276700 -521.32449 -521.32449 0.058601906 -1.694126 0.81201445 1.0579172 -521.32449 0 276800 -521.32449 -521.32449 0.085925858 0.20361807 -0.037144928 0.091304436 -521.32449 0 276900 -521.32449 -521.32449 0.043781708 0.08406741 0.054220115 -0.0069423997 -521.32449 0 277000 -521.32449 -521.32449 0.047170464 0.028013156 0.12850258 -0.015004339 -521.32449 0 277100 -521.32449 -521.32449 -2.7914147e-05 -0.00036169955 0.00058595881 -0.0003080017 -521.32449 0 277200 -521.32449 -521.32449 -4.6670758e-07 -4.7322954e-06 -1.3030035e-06 4.6351762e-06 -521.32449 0 277290 -521.32449 -521.32449 -2.6508308e-08 -3.7033576e-08 -7.2686908e-09 -3.5222657e-08 -521.32449 0 Loop time of 1.39167 on 1 procs for 922 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 = -521.319870721 -521.324493635 -521.324493635 Force two-norm initial, final = 0.82681 4.23395e-11 Force max component initial, final = 0.777802 2.76834e-11 Final line search alpha, max atom move = 1 2.76834e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 80.61 Neigh | 0.11077 | 0.11077 | 0.11077 | 0.0 | 7.96 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 3.48 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.1095 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 277290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277290 -521.354 -521.354 -367.77908 -108.86797 -0.51203599 -993.95723 -521.354 0 277300 -521.35714 -521.35714 -40.449162 -192.98568 -295.43369 367.07189 -521.35714 0 277400 -521.3582 -521.3582 1.7614768 1.3643789 2.2075519 1.7124996 -521.3582 0 277500 -521.3582 -521.3582 -0.47099254 -2.1012862 -0.92494523 1.6132538 -521.3582 0 277600 -521.3582 -521.3582 -0.088508136 -0.079563738 -0.27136072 0.085400049 -521.3582 0 277700 -521.3582 -521.3582 -0.032223737 -0.19580171 0.02690802 0.072222483 -521.3582 0 277800 -521.3582 -521.3582 -6.7067824e-07 -2.4564915e-07 -9.8631084e-07 -7.8007474e-07 -521.3582 0 277849 -521.3582 -521.3582 7.9201433e-07 6.7898847e-07 8.2416171e-07 8.7289283e-07 -521.3582 0 Loop time of 1.26933 on 1 procs for 559 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 = -521.35400275 -521.358202821 -521.358202821 Force two-norm initial, final = 0.784226 1.03263e-09 Force max component initial, final = 0.743043 6.52612e-10 Final line search alpha, max atom move = 1 6.52612e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 84.63 Neigh | 0.049706 | 0.049706 | 0.049706 | 0.0 | 3.92 Comm | 0.059891 | 0.059891 | 0.059891 | 0.0 | 4.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.05 Other | | 0.08481 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 277849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277849 -521.38266 -521.38266 -332.40977 -95.706762 72.843539 -974.36609 -521.38266 0 277900 -521.38601 -521.38601 -31.317107 -33.235286 -29.532048 -31.183987 -521.38601 0 278000 -521.38622 -521.38622 -1.97669 -3.4590383 -2.9958333 0.52480158 -521.38622 0 278100 -521.38622 -521.38622 0.2542831 0.31883279 -0.048830452 0.49284695 -521.38622 0 278200 -521.38622 -521.38622 -0.07839507 -0.073473551 -0.074603305 -0.087108352 -521.38622 0 278300 -521.38622 -521.38622 -0.015706767 0.0079780938 -0.079768112 0.024669717 -521.38622 0 278353 -521.38622 -521.38622 0.012744738 0.0069310693 0.03205087 -0.00074772426 -521.38622 0 Loop time of 0.841339 on 1 procs for 504 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 = -521.382659375 -521.386217838 -521.386217838 Force two-norm initial, final = 0.762492 2.51482e-05 Force max component initial, final = 0.72822 2.39462e-05 Final line search alpha, max atom move = 1 2.39462e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 79.68 Neigh | 0.030453 | 0.030453 | 0.030453 | 0.0 | 3.62 Comm | 0.017012 | 0.017012 | 0.017012 | 0.0 | 2.02 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.1229 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 278353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278353 -521.41006 -521.41006 -389.91305 -348.82211 153.59493 -974.51198 -521.41006 0 278400 -521.41279 -521.41279 -172.3922 -188.96429 -101.13284 -227.07945 -521.41279 0 278500 -521.41296 -521.41296 -1.9039818 -1.0014289 -2.7626468 -1.9478697 -521.41296 0 278600 -521.41296 -521.41296 -0.033318911 -0.20886829 0.034761227 0.07415033 -521.41296 0 278700 -521.41296 -521.41296 0.10631812 0.16238488 0.058897296 0.097672171 -521.41296 0 278800 -521.41296 -521.41296 0.024477611 0.042541562 -0.0081526572 0.039043927 -521.41296 0 278810 -521.41296 -521.41296 0.054337708 0.10874749 0.0082593368 0.046006299 -521.41296 0 Loop time of 0.662667 on 1 procs for 457 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 = -521.410056753 -521.412962509 -521.412962509 Force two-norm initial, final = 0.801168 9.50221e-05 Force max component initial, final = 0.728152 8.12381e-05 Final line search alpha, max atom move = 1 8.12381e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55931 | 0.55931 | 0.55931 | 0.0 | 84.40 Neigh | 0.045636 | 0.045636 | 0.045636 | 0.0 | 6.89 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 2.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.07 Other | | 0.04091 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 278810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278810 -521.43989 -521.43989 -479.9826 -764.28826 209.00258 -884.66212 -521.43989 0 278900 -521.44185 -521.44185 88.490262 94.833481 158.58459 12.052713 -521.44185 0 279000 -521.44186 -521.44186 -0.40431606 -0.5000342 -0.38074792 -0.33216606 -521.44186 0 279100 -521.44186 -521.44186 0.15914596 0.16579145 -0.027025513 0.33867195 -521.44186 0 279200 -521.44186 -521.44186 -0.75590079 -0.63976497 -0.70687237 -0.92106502 -521.44186 0 279237 -521.44186 -521.44186 0.015594951 -0.0045098355 0.024675604 0.026619083 -521.44186 0 Loop time of 0.449403 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 = -521.439888347 -521.441861443 -521.441861443 Force two-norm initial, final = 0.897343 8.25539e-05 Force max component initial, final = 0.660845 2.02139e-05 Final line search alpha, max atom move = 1 2.02139e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37595 | 0.37595 | 0.37595 | 0.0 | 83.66 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 4.81 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 2.99 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.03792 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 279237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279237 -521.47068 -521.47068 -411.0316 -907.5197 235.11619 -560.6913 -521.47068 0 279300 -521.47136 -521.47136 -1.0841443 -3.5325395 -4.5142525 4.7943592 -521.47136 0 279400 -521.4714 -521.4714 -7.5203632 -9.32093 -6.7417711 -6.4983884 -521.4714 0 279500 -521.4714 -521.4714 0.031634431 0.16746088 -0.18122046 0.10866287 -521.4714 0 279600 -521.4714 -521.4714 0.00047968257 -0.011715235 0.0088626667 0.0042916163 -521.4714 0 279700 -521.4714 -521.4714 -0.0007086323 -6.1948418e-05 -0.00011514762 -0.0019488009 -521.4714 0 279800 -521.4714 -521.4714 -4.4724835e-05 0.0015943344 0.00053377703 -0.002262286 -521.4714 0 279900 -521.4714 -521.4714 4.1041957e-05 0.00012138798 0.00010490216 -0.00010316427 -521.4714 0 280000 -521.4714 -521.4714 1.3948472e-08 2.5946683e-08 2.4630876e-09 1.3435645e-08 -521.4714 0 280031 -521.4714 -521.4714 1.7219825e-09 2.5495924e-08 -2.3438819e-08 3.1088421e-09 -521.4714 0 Loop time of 0.987239 on 1 procs for 794 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 = -521.470682291 -521.471397029 -521.471397029 Force two-norm initial, final = 0.819019 4.20918e-11 Force max component initial, final = 0.677747 1.90416e-11 Final line search alpha, max atom move = 1 1.90416e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 84.28 Neigh | 0.057098 | 0.057098 | 0.057098 | 0.0 | 5.78 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 2.54 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.0721 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 280031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280031 -521.49577 -521.49577 -158.58548 -647.09841 231.71275 -60.370782 -521.49577 0 280100 -521.49593 -521.49593 -1.1180893 -2.8221746 -1.4375347 0.90544142 -521.49593 0 280200 -521.49594 -521.49594 3.9506861 3.0200534 2.5920813 6.2399236 -521.49594 0 280300 -521.49594 -521.49594 -9.834355e-05 0.00053672973 -0.00042051493 -0.00041124544 -521.49594 0 280400 -521.49594 -521.49594 1.0192023e-07 1.5016717e-06 -1.1201276e-06 -7.578334e-08 -521.49594 0 280470 -521.49594 -521.49594 -8.1400236e-07 -7.3551816e-07 -8.9984776e-07 -8.0664115e-07 -521.49594 0 Loop time of 0.949044 on 1 procs for 439 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 = -521.495771567 -521.495942717 -521.495942717 Force two-norm initial, final = 0.516887 1.06323e-09 Force max component initial, final = 0.483178 6.7179e-10 Final line search alpha, max atom move = 1 6.7179e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78987 | 0.78987 | 0.78987 | 0.0 | 83.23 Neigh | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.29 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 2.81 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.1102 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 280470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280470 -521.50978 -521.50978 134.54299 -207.01031 192.38251 418.25676 -521.50978 0 280500 -521.51051 -521.51051 90.361061 97.804867 137.31897 35.95935 -521.51051 0 280600 -521.51055 -521.51055 -1.8398647 -2.6589973 -0.42711838 -2.4334785 -521.51055 0 280700 -521.51055 -521.51055 -0.5300988 -0.23323071 -0.39866736 -0.95839832 -521.51055 0 280800 -521.51055 -521.51055 -1.4895943 -3.0597143 -0.99423339 -0.41483505 -521.51055 0 280900 -521.51055 -521.51055 0.10901584 -0.1527649 -0.20477747 0.6845899 -521.51055 0 281000 -521.51055 -521.51055 0.26867399 0.47268554 0.1554821 0.17785432 -521.51055 0 281100 -521.51055 -521.51055 0.11395061 0.038643341 0.15014821 0.15306028 -521.51055 0 281200 -521.51055 -521.51055 -0.017402456 -0.017981444 -0.018716731 -0.015509193 -521.51055 0 281300 -521.51055 -521.51055 2.7653738e-06 0.00017460564 -1.9482395e-05 -0.00014682713 -521.51055 0 281400 -521.51055 -521.51055 1.478062e-07 -5.9364387e-07 6.2792872e-07 4.0913376e-07 -521.51055 0 281438 -521.51055 -521.51055 7.0769237e-09 -1.7560496e-09 7.2949395e-09 1.5691881e-08 -521.51055 0 Loop time of 1.5784 on 1 procs for 968 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 = -521.509777242 -521.510549872 -521.510549872 Force two-norm initial, final = 0.393299 1.84957e-11 Force max component initial, final = 0.312295 1.17158e-11 Final line search alpha, max atom move = 1 1.17158e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 83.44 Neigh | 0.040293 | 0.040293 | 0.040293 | 0.0 | 2.55 Comm | 0.073381 | 0.073381 | 0.073381 | 0.0 | 4.65 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.1465 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 281438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281438 -521.47113 -521.47113 630.66522 398.82851 297.49309 1195.6741 -521.47113 0 281500 -521.47392 -521.47392 12.355169 17.981937 125.04231 -105.95874 -521.47392 0 281600 -521.47397 -521.47397 21.507638 16.936127 17.254588 30.332198 -521.47397 0 281700 -521.47397 -521.47397 -0.59952807 -0.47542803 -0.70414231 -0.61901386 -521.47397 0 281800 -521.47397 -521.47397 -0.47152384 -0.54833117 -0.40066283 -0.46557752 -521.47397 0 281900 -521.47397 -521.47397 -0.22480893 -0.13327489 -0.4720363 -0.069115593 -521.47397 0 282000 -521.47397 -521.47397 -0.36953622 -0.78736409 0.04784614 -0.3690907 -521.47397 0 282100 -521.47397 -521.47397 -0.077733663 0.068718233 -0.12878501 -0.17313421 -521.47397 0 282200 -521.47397 -521.47397 -0.0017230198 -0.0036113773 0.0014624095 -0.0030200916 -521.47397 0 282300 -521.47397 -521.47397 -8.0549044e-06 -1.0651944e-05 -2.8801873e-06 -1.0632582e-05 -521.47397 0 282400 -521.47397 -521.47397 -1.8397369e-08 -1.566824e-08 -2.3794325e-08 -1.5729542e-08 -521.47397 0 282441 -521.47397 -521.47397 -4.1260245e-09 -7.9229887e-09 -1.3646676e-08 9.1915912e-09 -521.47397 0 Loop time of 1.27478 on 1 procs for 1003 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 = -521.47112899 -521.473974346 -521.473974346 Force two-norm initial, final = 0.985256 2.19109e-11 Force max component initial, final = 0.892835 1.01933e-11 Final line search alpha, max atom move = 1 1.01933e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 86.49 Neigh | 0.020793 | 0.020793 | 0.020793 | 0.0 | 1.63 Comm | 0.042091 | 0.042091 | 0.042091 | 0.0 | 3.30 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.08 Other | | 0.1082 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 282441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282441 -521.4753 -521.4753 202.5034 -15.734253 0.29226139 622.9522 -521.4753 0 282500 -521.47687 -521.47687 -2.7354038 -4.2071817 0.94167346 -4.9407032 -521.47687 0 282600 -521.47689 -521.47689 -0.60810776 -0.1093887 -1.4684587 -0.24647592 -521.47689 0 282700 -521.47689 -521.47689 -1.9023924 -0.47622189 -1.7474302 -3.4835251 -521.47689 0 282800 -521.47689 -521.47689 0.046468174 0.02591802 0.10549026 0.0079962448 -521.47689 0 282900 -521.47689 -521.47689 -0.0072462638 -0.068938763 -0.011650912 0.058850884 -521.47689 0 283000 -521.47689 -521.47689 2.4523018e-06 2.0999584e-06 7.197825e-06 -1.940878e-06 -521.47689 0 283100 -521.47689 -521.47689 -4.4524116e-08 -4.1947543e-08 -5.0506739e-08 -4.1118067e-08 -521.47689 0 283137 -521.47689 -521.47689 1.9592406e-08 1.9713483e-08 2.9584609e-08 9.4791252e-09 -521.47689 0 Loop time of 1.06269 on 1 procs for 696 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 = -521.475303131 -521.476889665 -521.476889665 Force two-norm initial, final = 0.494846 2.99531e-11 Force max component initial, final = 0.465295 2.21005e-11 Final line search alpha, max atom move = 1 2.21005e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89215 | 0.89215 | 0.89215 | 0.0 | 83.95 Neigh | 0.041549 | 0.041549 | 0.041549 | 0.0 | 3.91 Comm | 0.041558 | 0.041558 | 0.041558 | 0.0 | 3.91 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.08663 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 283137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283137 -521.46436 -521.46436 308.67735 183.98523 -30.708949 772.75576 -521.46436 0 283200 -521.46641 -521.46641 -27.469087 -22.775964 -45.99158 -13.639717 -521.46641 0 283300 -521.46643 -521.46643 -1.1331284 -1.4659626 -1.6453103 -0.28811219 -521.46643 0 283400 -521.46643 -521.46643 0.22172858 0.22982962 0.20308089 0.23227524 -521.46643 0 283422 -521.46643 -521.46643 0.001397811 -0.03848995 0.050444991 -0.0077616078 -521.46643 0 Loop time of 0.406077 on 1 procs for 285 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 = -521.464363887 -521.466430419 -521.466430419 Force two-norm initial, final = 0.624391 4.81518e-05 Force max component initial, final = 0.577251 3.76906e-05 Final line search alpha, max atom move = 1 3.76906e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30035 | 0.30035 | 0.30035 | 0.0 | 73.96 Neigh | 0.055026 | 0.055026 | 0.055026 | 0.0 | 13.55 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 2.97 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.06 Other | | 0.0383 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 283422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283422 -521.43958 -521.43958 389.80204 276.27076 -9.1930556 902.32841 -521.43958 0 283500 -521.44188 -521.44188 -0.46091356 3.4020393 -19.011297 14.226517 -521.44188 0 283600 -521.44189 -521.44189 2.7568764 1.1905641 1.1567536 5.9233114 -521.44189 0 283700 -521.44189 -521.44189 0.6764095 1.3214392 0.010798099 0.69699118 -521.44189 0 283800 -521.44189 -521.44189 -2.8909295 -3.0996751 -2.1317573 -3.4413561 -521.44189 0 283900 -521.44189 -521.44189 0.459577 0.43591069 0.32609627 0.61672404 -521.44189 0 284000 -521.44189 -521.44189 0.28396194 -0.0091784009 0.27899809 0.58206613 -521.44189 0 284100 -521.44189 -521.44189 0.19613349 0.23201327 0.30877896 0.04760824 -521.44189 0 284200 -521.44189 -521.44189 0.58994497 0.24137296 1.3226729 0.20578901 -521.44189 0 284300 -521.44189 -521.44189 0.064010939 0.05592673 0.034459634 0.10164645 -521.44189 0 284400 -521.44189 -521.44189 0.10357595 0.012275168 0.11899672 0.17945596 -521.44189 0 284500 -521.44189 -521.44189 0.33333259 0.50466752 0.2051076 0.29022264 -521.44189 0 284600 -521.44189 -521.44189 -0.00017860745 -0.00022614082 -0.00018249164 -0.00012718989 -521.44189 0 284700 -521.44189 -521.44189 4.2398111e-08 -1.0423306e-06 6.1953359e-07 5.4999136e-07 -521.44189 0 284800 -521.44189 -521.44189 3.3509429e-08 6.4910071e-08 -9.3448106e-08 1.2906632e-07 -521.44189 0 284823 -521.44189 -521.44189 3.6204935e-09 -8.3314471e-09 1.9100354e-08 9.2574108e-11 -521.44189 0 Loop time of 3.14997 on 1 procs for 1401 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 = -521.439576189 -521.44189253 -521.44189253 Force two-norm initial, final = 0.73295 1.8126e-11 Force max component initial, final = 0.674136 1.42736e-11 Final line search alpha, max atom move = 1 1.42736e-11 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7032 | 2.7032 | 2.7032 | 0.0 | 85.82 Neigh | 0.080432 | 0.080432 | 0.080432 | 0.0 | 2.55 Comm | 0.092862 | 0.092862 | 0.092862 | 0.0 | 2.95 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.05 Other | | 0.2716 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 102 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 : 284823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284823 -521.40369 -521.40369 472.20543 327.92381 63.074814 1025.6177 -521.40369 0 284900 -521.4061 -521.4061 0.43453266 1.9376991 -5.1202152 4.486114 -521.4061 0 285000 -521.40611 -521.40611 -0.099727349 0.073145931 -0.11462386 -0.25770412 -521.40611 0 285100 -521.40611 -521.40611 0.004878877 -0.017666567 0.045632866 -0.013329668 -521.40611 0 285200 -521.40611 -521.40611 0.001228576 -0.0011869423 -0.0067126084 0.011585279 -521.40611 0 285300 -521.40611 -521.40611 -4.0059436e-07 -3.6170176e-07 -4.3804144e-07 -4.0203986e-07 -521.40611 0 285358 -521.40611 -521.40611 1.7254595e-08 -2.6308457e-08 -3.1673637e-08 1.0974588e-07 -521.40611 0 Loop time of 0.909254 on 1 procs for 535 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 = -521.40368826 -521.406107474 -521.406107474 Force two-norm initial, final = 0.829268 8.78023e-11 Force max component initial, final = 0.766369 8.19992e-11 Final line search alpha, max atom move = 1 8.19992e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68185 | 0.68185 | 0.68185 | 0.0 | 74.99 Neigh | 0.07606 | 0.07606 | 0.07606 | 0.0 | 8.37 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 3.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.012887 | 0.012887 | 0.012887 | 0.0 | 1.42 Other | | 0.1028 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 285358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285358 -521.36235 -521.36235 551.1735 401.53436 169.22273 1082.7634 -521.36235 0 285400 -521.36455 -521.36455 -139.92272 -74.916094 -130.26229 -214.58976 -521.36455 0 285500 -521.36465 -521.36465 1.4419012 4.903939 -2.6141517 2.0359164 -521.36465 0 285600 -521.36465 -521.36465 -0.14460722 -0.12412235 -0.32451587 0.014816546 -521.36465 0 285700 -521.36465 -521.36465 -0.29867922 -0.50065168 -0.48251324 0.087127253 -521.36465 0 285800 -521.36465 -521.36465 -8.6381209e-05 -0.0010256978 0.00047149666 0.00029505755 -521.36465 0 285900 -521.36465 -521.36465 -2.7537626e-08 1.9502591e-07 3.6601714e-07 -6.4365593e-07 -521.36465 0 285974 -521.36465 -521.36465 -1.0644859e-08 3.335499e-08 -1.4880181e-08 -5.0409388e-08 -521.36465 0 Loop time of 1.45212 on 1 procs for 616 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 = -521.36234689 -521.364647937 -521.364647937 Force two-norm initial, final = 0.890685 5.05635e-11 Force max component initial, final = 0.809221 3.76726e-11 Final line search alpha, max atom move = 1 3.76726e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2293 | 1.2293 | 1.2293 | 0.0 | 84.66 Neigh | 0.094455 | 0.094455 | 0.094455 | 0.0 | 6.50 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 1.51 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.1057 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 285974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285974 -521.3216 -521.3216 562.70724 452.35524 255.2367 980.52978 -521.3216 0 286000 -521.32322 -521.32322 51.795948 123.53158 144.71426 -112.858 -521.32322 0 286100 -521.32336 -521.32336 -8.8542445 -3.8932189 -2.6937821 -19.975733 -521.32336 0 286200 -521.32336 -521.32336 0.11202925 0.21139101 0.3184881 -0.19379135 -521.32336 0 286300 -521.32336 -521.32336 0.1606476 0.14576508 0.2516269 0.084550811 -521.32336 0 286400 -521.32336 -521.32336 -0.00095027806 -0.0017063463 -0.011595999 0.010451511 -521.32336 0 286500 -521.32336 -521.32336 0.0098729315 0.012431171 0.010419385 0.0067682381 -521.32336 0 286600 -521.32336 -521.32336 0.0009799941 0.00080761505 0.00075549029 0.001376877 -521.32336 0 286700 -521.32336 -521.32336 -1.9839612e-07 9.236431e-08 -4.4762959e-07 -2.3992306e-07 -521.32336 0 286707 -521.32336 -521.32336 1.2600249e-05 1.3278574e-05 1.3520294e-05 1.1001878e-05 -521.32336 0 Loop time of 1.41956 on 1 procs for 733 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 = -521.321595523 -521.323363494 -521.323363494 Force two-norm initial, final = 0.843125 1.64038e-08 Force max component initial, final = 0.732972 1.01095e-08 Final line search alpha, max atom move = 1 1.01095e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 77.49 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 8.20 Comm | 0.049881 | 0.049881 | 0.049881 | 0.0 | 3.51 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1521 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286707 -521.28534 -521.28534 448.02571 380.71578 245.85447 717.50689 -521.28534 0 286800 -521.28628 -521.28628 -1.3174156 -4.1637134 0.11861971 0.092846828 -521.28628 0 286900 -521.28628 -521.28628 -1.4077482 -1.2531541 -0.98486475 -1.9852257 -521.28628 0 287000 -521.28628 -521.28628 -0.059498334 0.064275717 -0.13781654 -0.10495417 -521.28628 0 287100 -521.28628 -521.28628 -0.00016120432 -0.00057690526 0.00034109659 -0.0002478043 -521.28628 0 287200 -521.28628 -521.28628 2.746913e-05 2.4991306e-05 2.7435291e-05 2.9980794e-05 -521.28628 0 287300 -521.28628 -521.28628 2.0135579e-07 1.9169509e-07 1.83191e-07 2.2918127e-07 -521.28628 0 287391 -521.28628 -521.28628 -3.1307012e-09 -7.332413e-09 4.6234982e-08 -4.8294673e-08 -521.28628 0 Loop time of 1.07065 on 1 procs for 684 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 = -521.285342932 -521.28627913 -521.28627913 Force two-norm initial, final = 0.643338 5.49754e-11 Force max component initial, final = 0.53647 3.61099e-11 Final line search alpha, max atom move = 1 3.61099e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89428 | 0.89428 | 0.89428 | 0.0 | 83.53 Neigh | 0.050584 | 0.050584 | 0.050584 | 0.0 | 4.72 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.56 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.08 Other | | 0.09738 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 287391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287391 -521.25519 -521.25519 247.42577 195.18662 127.66487 419.42583 -521.25519 0 287400 -521.25537 -521.25537 -27.733962 -28.357933 -26.786376 -28.057578 -521.25537 0 287500 -521.25547 -521.25547 -6.2995413 -8.3728141 -11.74509 1.2192804 -521.25547 0 287600 -521.25547 -521.25547 2.4263623 2.3837944 2.6532917 2.2420009 -521.25547 0 287700 -521.25547 -521.25547 0.073373507 0.0081112938 0.15260471 0.059404515 -521.25547 0 287800 -521.25547 -521.25547 0.13007402 0.15045294 0.081515718 0.15825341 -521.25547 0 287842 -521.25547 -521.25547 0.00011493137 0.0009893376 -0.0010528405 0.00040829697 -521.25547 0 Loop time of 0.79171 on 1 procs for 451 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 = -521.255190954 -521.255467247 -521.255467247 Force two-norm initial, final = 0.3628 1.18266e-06 Force max component initial, final = 0.313652 7.87418e-07 Final line search alpha, max atom move = 1 7.87418e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60641 | 0.60641 | 0.60641 | 0.0 | 76.59 Neigh | 0.10424 | 0.10424 | 0.10424 | 0.0 | 13.17 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.27 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0098741 | 0.0098741 | 0.0098741 | 0.0 | 1.25 Other | | 0.0531 | | | 6.71 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: 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 = 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 : 287842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287842 -521.23239 -521.23239 71.212127 23.916235 -31.853399 221.57354 -521.23239 0 287900 -521.23244 -521.23244 5.0608635 3.7432704 2.9432932 8.4960268 -521.23244 0 288000 -521.23244 -521.23244 0.61714958 0.66581839 0.15859931 1.027031 -521.23244 0 288100 -521.23244 -521.23244 1.0607186 0.14106017 2.2707598 0.77033596 -521.23244 0 288200 -521.23244 -521.23244 3.7043496 4.3800644 4.4988858 2.2340987 -521.23244 0 288298 -521.23244 -521.23244 0.0017913891 0.005367103 0.001473557 -0.0014664926 -521.23244 0 Loop time of 0.852083 on 1 procs for 456 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 = -521.23239108 -521.232438363 -521.232438363 Force two-norm initial, final = 0.169914 9.90731e-06 Force max component initial, final = 0.165711 4.0141e-06 Final line search alpha, max atom move = 1 4.0141e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7588 | 0.7588 | 0.7588 | 0.0 | 89.05 Neigh | 0.021488 | 0.021488 | 0.021488 | 0.0 | 2.52 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.05372 | | | 6.30 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 = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288298 -521.21864 -521.21864 0.098642981 -14.318004 -139.45737 154.07131 -521.21864 0 288300 -521.21866 -521.21866 -336.87321 -298.58102 -352.8913 -359.14732 -521.21866 0 288400 -521.21875 -521.21875 -0.066383487 -0.064879334 -0.23582091 0.10154978 -521.21875 0 288500 -521.21875 -521.21875 0.0045620486 0.039124544 -0.037504858 0.01206646 -521.21875 0 288600 -521.21875 -521.21875 0.00149127 -0.0017222454 -0.0017899511 0.0079860066 -521.21875 0 288700 -521.21875 -521.21875 -1.5075555e-05 -6.4506884e-05 -9.1011024e-06 2.8381322e-05 -521.21875 0 288800 -521.21875 -521.21875 -1.0451931e-09 -3.7123838e-09 1.1374892e-08 -1.0798088e-08 -521.21875 0 288802 -521.21875 -521.21875 3.0167064e-09 4.2707485e-09 -1.3853989e-09 6.1647697e-09 -521.21875 0 Loop time of 0.57464 on 1 procs for 504 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 = -521.218638131 -521.218749615 -521.218749615 Force two-norm initial, final = 0.163953 6.27223e-12 Force max component initial, final = 0.11523 4.61036e-12 Final line search alpha, max atom move = 1 4.61036e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50495 | 0.50495 | 0.50495 | 0.0 | 87.87 Neigh | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 0.55 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 2.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.09 Other | | 0.05028 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 288802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288802 -521.21467 -521.21467 22.437811 72.896974 -143.28582 137.70228 -521.21467 0 288900 -521.21493 -521.21493 -0.05402474 0.22010986 -0.045797262 -0.33638682 -521.21493 0 289000 -521.21493 -521.21493 -0.026659587 -0.070543591 -0.012325825 0.002890655 -521.21493 0 289100 -521.21493 -521.21493 -0.021960272 -0.07421748 -0.071178308 0.079514971 -521.21493 0 289200 -521.21493 -521.21493 0.00022298802 0.036679576 -0.045363669 0.0093530571 -521.21493 0 289300 -521.21493 -521.21493 -2.0541096e-07 4.9403924e-07 -1.9116994e-07 -9.1910217e-07 -521.21493 0 289400 -521.21493 -521.21493 -1.1356773e-07 -9.9029083e-08 -1.2042613e-07 -1.2124798e-07 -521.21493 0 289491 -521.21493 -521.21493 -1.1285892e-08 -8.1425925e-09 -1.5224226e-08 -1.0490857e-08 -521.21493 0 Loop time of 1.03632 on 1 procs for 689 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 = -521.214671149 -521.214928484 -521.214928484 Force two-norm initial, final = 0.176192 3.38011e-11 Force max component initial, final = 0.107163 1.13865e-11 Final line search alpha, max atom move = 1 1.13865e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90535 | 0.90535 | 0.90535 | 0.0 | 87.36 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.35 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 2.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.1042 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 289491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289491 -521.21891 -521.21891 51.575794 157.51602 -65.609497 62.820861 -521.21891 0 289500 -521.21932 -521.21932 9.1003018 76.112854 -23.428605 -25.383344 -521.21932 0 289600 -521.21936 -521.21936 0.7749896 0.99842248 0.69317234 0.633374 -521.21936 0 289700 -521.21936 -521.21936 -0.096565712 -0.057430298 -0.062174645 -0.17009219 -521.21936 0 289800 -521.21936 -521.21936 -0.25143771 -0.4594393 -0.0294263 -0.26544752 -521.21936 0 289900 -521.21936 -521.21936 0.0031876188 0.061673401 -0.085244412 0.033133868 -521.21936 0 290000 -521.21936 -521.21936 3.6757263e-06 -7.1851976e-06 1.4013237e-05 4.1991394e-06 -521.21936 0 290100 -521.21936 -521.21936 1.0641378e-06 1.2508559e-06 -1.0473743e-06 2.9889319e-06 -521.21936 0 290154 -521.21936 -521.21936 6.0229244e-08 7.9809048e-08 6.9732949e-08 3.1145736e-08 -521.21936 0 Loop time of 1.01115 on 1 procs for 663 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 = -521.218913132 -521.219359074 -521.219359074 Force two-norm initial, final = 0.166943 9.18865e-11 Force max component initial, final = 0.117803 5.96837e-11 Final line search alpha, max atom move = 1 5.96837e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87138 | 0.87138 | 0.87138 | 0.0 | 86.18 Neigh | 0.0090029 | 0.0090029 | 0.0090029 | 0.0 | 0.89 Comm | 0.037125 | 0.037125 | 0.037125 | 0.0 | 3.67 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.012927 | 0.012927 | 0.012927 | 0.0 | 1.28 Other | | 0.08055 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 290154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290154 -521.22792 -521.22792 9.3240923 120.92242 20.788055 -113.7382 -521.22792 0 290200 -521.2287 -521.2287 5.8591356 6.8624277 6.1803822 4.5345968 -521.2287 0 290300 -521.22871 -521.22871 -1.2581393 -1.1034007 -0.83307182 -1.8379454 -521.22871 0 290400 -521.22871 -521.22871 -0.61417082 0.17643687 -0.36873982 -1.6502095 -521.22871 0 290500 -521.22871 -521.22871 -0.22204337 -0.19009482 -0.045777769 -0.43025752 -521.22871 0 290600 -521.22871 -521.22871 -0.0082098294 -0.019580339 0.011614785 -0.016663934 -521.22871 0 290700 -521.22871 -521.22871 -0.0049205837 -0.0029149004 -0.0012815137 -0.010565337 -521.22871 0 290800 -521.22871 -521.22871 -0.0019454541 0.019012242 -0.0050545702 -0.019794034 -521.22871 0 290900 -521.22871 -521.22871 2.6966525e-06 -5.1229058e-06 3.2529416e-05 -1.9316552e-05 -521.22871 0 291000 -521.22871 -521.22871 -1.0153786e-08 -3.0220783e-08 4.9336836e-08 -4.9577409e-08 -521.22871 0 291071 -521.22871 -521.22871 -3.2619405e-08 -1.4845229e-07 -2.4930921e-08 7.5524999e-08 -521.22871 0 Loop time of 1.43966 on 1 procs for 917 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 = -521.227915413 -521.228714667 -521.228714667 Force two-norm initial, final = 0.170575 1.30593e-10 Force max component initial, final = 0.0904322 1.11008e-10 Final line search alpha, max atom move = 1 1.11008e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 84.65 Neigh | 0.046655 | 0.046655 | 0.046655 | 0.0 | 3.24 Comm | 0.028403 | 0.028403 | 0.028403 | 0.0 | 1.97 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1449 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 291071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291071 -521.23826 -521.23826 -80.412985 14.16679 75.995398 -331.40114 -521.23826 0 291100 -521.23949 -521.23949 -1.4503695 -0.86438957 22.945095 -26.431814 -521.23949 0 291200 -521.23959 -521.23959 -15.641961 -21.533162 -21.529137 -3.8635854 -521.23959 0 291300 -521.23959 -521.23959 2.3481717 1.0165414 7.2426487 -1.2146749 -521.23959 0 291400 -521.2396 -521.2396 0.81876482 2.2143892 0.78412952 -0.5422243 -521.2396 0 291500 -521.2396 -521.2396 -0.14294906 -0.46451756 0.16161147 -0.12594107 -521.2396 0 291600 -521.2396 -521.2396 -0.038796543 -0.083556492 0.012817693 -0.04565083 -521.2396 0 291700 -521.2396 -521.2396 -0.16029278 -0.10048805 -0.17249678 -0.20789351 -521.2396 0 291800 -521.2396 -521.2396 -0.091294953 -0.087094148 -0.09339011 -0.093400602 -521.2396 0 291900 -521.2396 -521.2396 -0.0011023181 -0.001088387 -0.001200556 -0.0010180112 -521.2396 0 291943 -521.2396 -521.2396 4.9069318e-05 -6.7687031e-05 0.00014986803 6.5026958e-05 -521.2396 0 Loop time of 1.09638 on 1 procs for 872 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 = -521.238258481 -521.239595765 -521.239595765 Force two-norm initial, final = 0.287439 1.64889e-07 Force max component initial, final = 0.24782 1.12049e-07 Final line search alpha, max atom move = 1 1.12049e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93628 | 0.93628 | 0.93628 | 0.0 | 85.40 Neigh | 0.04837 | 0.04837 | 0.04837 | 0.0 | 4.41 Comm | 0.028772 | 0.028772 | 0.028772 | 0.0 | 2.62 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.08192 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 291943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291943 -521.24814 -521.24814 -134.9652 -17.185056 103.55303 -491.26358 -521.24814 0 292000 -521.24981 -521.24981 19.984575 13.067236 -21.631601 68.51809 -521.24981 0 292100 -521.24988 -521.24988 21.807055 7.1479393 0.3341301 57.939097 -521.24988 0 292200 -521.24989 -521.24989 -0.96543047 -0.94754594 -1.3373893 -0.61135613 -521.24989 0 292300 -521.24989 -521.24989 -0.0709948 -0.07324065 -0.29127687 0.15153312 -521.24989 0 292400 -521.24989 -521.24989 6.5563005e-06 -4.3941402e-05 -2.7943566e-05 9.155387e-05 -521.24989 0 292500 -521.24989 -521.24989 -1.346582e-08 3.7315152e-08 -3.8687851e-08 -3.9024761e-08 -521.24989 0 292523 -521.24989 -521.24989 4.036148e-08 3.4306013e-08 3.3724458e-08 5.3053971e-08 -521.24989 0 Loop time of 0.814459 on 1 procs for 580 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 = -521.24813632 -521.249885333 -521.249885333 Force two-norm initial, final = 0.401366 5.37229e-11 Force max component initial, final = 0.367311 3.96715e-11 Final line search alpha, max atom move = 1 3.96715e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65682 | 0.65682 | 0.65682 | 0.0 | 80.65 Neigh | 0.056028 | 0.056028 | 0.056028 | 0.0 | 6.88 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.61 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.07969 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 292523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292523 -521.25704 -521.25704 -110.16066 87.234689 105.10916 -522.82583 -521.25704 0 292600 -521.25864 -521.25864 0.55255045 -28.068032 4.8168377 24.908845 -521.25864 0 292700 -521.25868 -521.25868 -0.03251235 -0.52961733 -0.010644074 0.44272435 -521.25868 0 292800 -521.25868 -521.25868 1.1628346 0.75362088 1.4858545 1.2490285 -521.25868 0 292870 -521.25868 -521.25868 0.10969498 0.12684786 0.098912883 0.10332418 -521.25868 0 Loop time of 0.604984 on 1 procs for 347 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 = -521.257036789 -521.25867983 -521.25867983 Force two-norm initial, final = 0.425051 0.000146708 Force max component initial, final = 0.390837 9.48008e-05 Final line search alpha, max atom move = 1 9.48008e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.519 | 0.519 | 0.519 | 0.0 | 85.79 Neigh | 0.040223 | 0.040223 | 0.040223 | 0.0 | 6.65 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.15 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.06 Other | | 0.03228 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 292870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292870 -521.26444 -521.26444 -31.854628 250.17438 84.53861 -430.27687 -521.26444 0 292900 -521.26538 -521.26538 11.95672 102.01816 -61.461235 -4.6867699 -521.26538 0 293000 -521.2655 -521.2655 0.93458349 -0.33142425 1.4603 1.6748747 -521.2655 0 293100 -521.2655 -521.2655 1.4227329 0.54985731 2.5930289 1.1253126 -521.2655 0 293200 -521.2655 -521.2655 0.5391646 0.88297668 0.49753473 0.23698239 -521.2655 0 293300 -521.2655 -521.2655 0.36904884 0.36993169 0.45981711 0.27739772 -521.2655 0 293400 -521.2655 -521.2655 0.2261433 -0.042274855 0.23957448 0.48113028 -521.2655 0 293500 -521.2655 -521.2655 0.30260763 0.25391428 0.38766605 0.26624257 -521.2655 0 293600 -521.2655 -521.2655 -0.0028200299 -0.0051032 0.0091414424 -0.012498332 -521.2655 0 293700 -521.2655 -521.2655 -0.056974773 -0.090002529 -0.10736195 0.026440165 -521.2655 0 293800 -521.2655 -521.2655 -0.0050825225 -0.0027106422 0.018512917 -0.031049842 -521.2655 0 293900 -521.2655 -521.2655 -0.0008915328 0.0027963019 -0.0090672613 0.0035963611 -521.2655 0 294000 -521.2655 -521.2655 -2.3445281e-06 -2.8471872e-06 -1.6708057e-06 -2.5155913e-06 -521.2655 0 294100 -521.2655 -521.2655 2.8537807e-08 -3.2082944e-08 1.3493356e-07 -1.7237194e-08 -521.2655 0 294127 -521.2655 -521.2655 -9.5671079e-09 -5.9441359e-09 -9.3155118e-09 -1.3441676e-08 -521.2655 0 Loop time of 1.77599 on 1 procs for 1257 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 = -521.264443972 -521.265499242 -521.265499242 Force two-norm initial, final = 0.391559 1.64173e-11 Force max component initial, final = 0.321594 1.00477e-11 Final line search alpha, max atom move = 1 1.00477e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5862 | 1.5862 | 1.5862 | 0.0 | 89.32 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 1.21 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 2.13 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.07 Other | | 0.129 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 294127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294127 -521.26999 -521.26999 37.19457 352.72731 46.690414 -287.83401 -521.26999 0 294200 -521.2704 -521.2704 -6.1500114 -9.0902335 -7.9031644 -1.4566363 -521.2704 0 294300 -521.2704 -521.2704 0.28897548 0.21439907 0.33073327 0.32179408 -521.2704 0 294400 -521.2704 -521.2704 -0.0031822141 -0.085488091 0.087778153 -0.011836705 -521.2704 0 294500 -521.2704 -521.2704 0.0093213421 0.0090745732 0.010519073 0.0083703803 -521.2704 0 294600 -521.2704 -521.2704 -4.2122329e-06 -4.3223926e-06 -4.0396649e-06 -4.2746411e-06 -521.2704 0 294692 -521.2704 -521.2704 1.2364965e-08 1.1922656e-08 1.4280704e-08 1.0891537e-08 -521.2704 0 Loop time of 0.619958 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269992873 -521.270401154 -521.270401154 Force two-norm initial, final = 0.347645 1.81169e-11 Force max component initial, final = 0.263598 1.06715e-11 Final line search alpha, max atom move = 1 1.06715e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51546 | 0.51546 | 0.51546 | 0.0 | 83.14 Neigh | 0.035496 | 0.035496 | 0.035496 | 0.0 | 5.73 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 2.92 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05025 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 294692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294692 -521.27496 -521.27496 43.350123 274.47125 8.7046007 -153.12548 -521.27496 0 294700 -521.275 -521.275 -51.091243 -51.072289 -49.260881 -52.940559 -521.275 0 294800 -521.27502 -521.27502 -0.47223297 -0.38664211 -0.44140885 -0.58864795 -521.27502 0 294900 -521.27502 -521.27502 -0.12087335 -0.15636712 -0.054001202 -0.15225172 -521.27502 0 294975 -521.27502 -521.27502 0.13086953 0.22177326 0.0057240363 0.16511128 -521.27502 0 Loop time of 0.657009 on 1 procs for 283 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 = -521.274963714 -521.275020175 -521.275020175 Force two-norm initial, final = 0.235688 0.00031085 Force max component initial, final = 0.205103 0.000165706 Final line search alpha, max atom move = 1 0.000165706 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 81.49 Neigh | 0.016241 | 0.016241 | 0.016241 | 0.0 | 2.47 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 1.54 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.05 Other | | 0.09486 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 294975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294975 -521.28169 -521.28169 -15.928186 -23.656001 -6.6521783 -17.476378 -521.28169 0 295000 -521.2818 -521.2818 -1.5305238 -1.9102929 -1.9458005 -0.73547799 -521.2818 0 295100 -521.2818 -521.2818 0.95774381 1.2362245 -0.35091945 1.9879264 -521.2818 0 295200 -521.2818 -521.2818 0.28078501 0.10225186 0.3409671 0.39913606 -521.2818 0 295300 -521.2818 -521.2818 0.25661043 0.0025001816 0.18829203 0.57903909 -521.2818 0 295400 -521.2818 -521.2818 0.28971182 0.45895377 0.035264095 0.37491761 -521.2818 0 295500 -521.2818 -521.2818 0.13119035 0.056269848 0.062689951 0.27461126 -521.2818 0 295600 -521.2818 -521.2818 0.2029997 0.28554378 0.42519617 -0.10174085 -521.2818 0 295614 -521.2818 -521.2818 0.13999932 0.26726658 0.12974496 0.0229864 -521.2818 0 Loop time of 1.48836 on 1 procs for 639 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 = -521.281694563 -521.281800017 -521.281800017 Force two-norm initial, final = 0.0513976 0.000241483 Force max component initial, final = 0.0191323 0.00019972 Final line search alpha, max atom move = 1 0.00019972 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.293 | 1.293 | 1.293 | 0.0 | 86.87 Neigh | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 0.57 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 2.21 Output | 0.016284 | 0.016284 | 0.016284 | 0.0 | 1.09 Modify | 0.011028 | 0.011028 | 0.011028 | 0.0 | 0.74 Other | | 0.1266 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 295614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295614 -521.29027 -521.29027 -44.887489 -329.43403 11.738929 183.03264 -521.29027 0 295700 -521.29087 -521.29087 7.4117297 9.3985963 -5.6893779 18.525971 -521.29087 0 295800 -521.29087 -521.29087 1.2410904 3.9127546 2.7310476 -2.920531 -521.29087 0 295900 -521.29087 -521.29087 -0.00048930073 -0.0015568964 -0.00052592568 0.00061491988 -521.29087 0 296000 -521.29087 -521.29087 -2.7985594e-06 -5.3449638e-06 4.4109494e-07 -3.4918092e-06 -521.29087 0 296100 -521.29087 -521.29087 3.5580822e-08 4.0243037e-08 4.7107792e-08 1.9391637e-08 -521.29087 0 296101 -521.29087 -521.29087 -8.4701149e-09 -3.9129448e-09 -7.3939498e-09 -1.410345e-08 -521.29087 0 Loop time of 0.828226 on 1 procs for 487 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.290269594 -521.29087497 -521.29087497 Force two-norm initial, final = 0.299042 2.62349e-11 Force max component initial, final = 0.246176 1.05383e-11 Final line search alpha, max atom move = 1 1.05383e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68188 | 0.68188 | 0.68188 | 0.0 | 82.33 Neigh | 0.039176 | 0.039176 | 0.039176 | 0.0 | 4.73 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.08869 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 296101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296101 -521.29725 -521.29725 63.046596 -337.29218 49.625657 476.80632 -521.29725 0 296200 -521.2989 -521.2989 3.1023277 -2.4382505 8.0684886 3.6767451 -521.2989 0 296300 -521.29891 -521.29891 -0.060559193 -1.2562365 -0.81408599 1.8886449 -521.29891 0 296400 -521.29891 -521.29891 -0.0044868827 0.013548214 -0.020059061 -0.0069498007 -521.29891 0 296471 -521.29891 -521.29891 2.7673316e-08 1.8486301e-05 -9.1620223e-06 -9.241259e-06 -521.29891 0 Loop time of 0.878528 on 1 procs for 370 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 = -521.297253959 -521.298905874 -521.298905874 Force two-norm initial, final = 0.467283 2.15662e-08 Force max component initial, final = 0.356321 1.38184e-08 Final line search alpha, max atom move = 1 1.38184e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6662 | 0.6662 | 0.6662 | 0.0 | 75.83 Neigh | 0.044544 | 0.044544 | 0.044544 | 0.0 | 5.07 Comm | 0.074083 | 0.074083 | 0.074083 | 0.0 | 8.43 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.0932 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296471 -521.29819 -521.29819 243.05377 -114.28071 76.997418 766.44461 -521.29819 0 296500 -521.30097 -521.30097 28.164276 19.138179 21.222867 44.131783 -521.30097 0 296600 -521.30116 -521.30116 -0.22442305 -2.125962 0.22238053 1.2303123 -521.30116 0 296700 -521.30116 -521.30116 -0.17225527 -0.17714602 -0.17616031 -0.1634595 -521.30116 0 296800 -521.30116 -521.30116 -0.07822173 0.019878188 -0.20744909 -0.047094283 -521.30116 0 296900 -521.30116 -521.30116 -0.040420271 -0.051773782 -0.036946776 -0.032540256 -521.30116 0 297000 -521.30116 -521.30116 -0.0010308295 0.00078969545 -0.00074415819 -0.0031380257 -521.30116 0 297044 -521.30116 -521.30116 -0.00026207331 -9.3322638e-05 -0.0010877289 0.00039483164 -521.30116 0 Loop time of 1.46894 on 1 procs for 573 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 = -521.298186335 -521.301158862 -521.301158862 Force two-norm initial, final = 0.622348 2.32958e-06 Force max component initial, final = 0.572833 8.13094e-07 Final line search alpha, max atom move = 1 8.13094e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 83.79 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 8.00 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 1.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.09758 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 91 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 : 297044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297044 -521.29152 -521.29152 339.37877 28.019083 71.254355 918.86288 -521.29152 0 297100 -521.29528 -521.29528 -0.83366214 0.41991016 -8.0874261 5.1665295 -521.29528 0 297200 -521.29532 -521.29532 3.2545691 2.5614198 5.181131 2.0211565 -521.29532 0 297300 -521.29532 -521.29532 -0.90863409 -1.4024285 -0.62307115 -0.70040264 -521.29532 0 297400 -521.29532 -521.29532 -0.00028230342 -0.00059771698 0.00033195548 -0.00058114875 -521.29532 0 297500 -521.29532 -521.29532 -3.7878221e-07 4.6649126e-06 -6.1419377e-06 3.4067843e-07 -521.29532 0 297600 -521.29532 -521.29532 1.4981725e-07 3.9916115e-07 8.0289968e-07 -7.5260908e-07 -521.29532 0 297639 -521.29532 -521.29532 6.9948919e-09 -3.8540678e-09 2.0114315e-08 4.724428e-09 -521.29532 0 Loop time of 1.2994 on 1 procs for 595 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 = -521.291521502 -521.295319967 -521.295319967 Force two-norm initial, final = 0.734216 1.77684e-11 Force max component initial, final = 0.686868 1.50391e-11 Final line search alpha, max atom move = 1 1.50391e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 78.58 Neigh | 0.14219 | 0.14219 | 0.14219 | 0.0 | 10.94 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 1.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.1139 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 297639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297639 -521.27838 -521.27838 281.13955 -75.621022 34.819441 884.22022 -521.27838 0 297700 -521.28199 -521.28199 -9.8365092 -57.938745 83.787596 -55.358379 -521.28199 0 297800 -521.28203 -521.28203 0.019261861 2.5496829 1.4318135 -3.9237108 -521.28203 0 297900 -521.28203 -521.28203 0.034574625 0.073554982 0.11371976 -0.083550868 -521.28203 0 298000 -521.28203 -521.28203 0.12290128 0.15307118 0.099930867 0.11570181 -521.28203 0 298100 -521.28203 -521.28203 0.0044420743 0.0040403927 0.0047027951 0.0045830351 -521.28203 0 298200 -521.28203 -521.28203 3.0387288e-06 -6.9853842e-06 2.2312288e-07 1.5878448e-05 -521.28203 0 298300 -521.28203 -521.28203 1.6565534e-07 -1.1365368e-06 4.0178199e-07 1.2317208e-06 -521.28203 0 298400 -521.28203 -521.28203 2.0769379e-09 3.1589817e-11 5.195629e-09 1.0035948e-09 -521.28203 0 298441 -521.28203 -521.28203 -5.2018693e-09 -2.0154622e-09 -5.9989465e-09 -7.5911992e-09 -521.28203 0 Loop time of 1.3895 on 1 procs for 802 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 = -521.278381981 -521.282029482 -521.282029482 Force two-norm initial, final = 0.710583 7.64843e-12 Force max component initial, final = 0.661106 5.67521e-12 Final line search alpha, max atom move = 1 5.67521e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 84.87 Neigh | 0.02666 | 0.02666 | 0.02666 | 0.0 | 1.92 Comm | 0.029274 | 0.029274 | 0.029274 | 0.0 | 2.11 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.1532 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 298441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298441 -521.26025 -521.26025 144.2546 -270.19512 -11.316498 714.27543 -521.26025 0 298500 -521.2631 -521.2631 -77.657676 -120.9111 -74.358892 -37.703032 -521.2631 0 298600 -521.26313 -521.26313 -4.1690226 -4.8430591 -4.9474008 -2.7166078 -521.26313 0 298700 -521.26313 -521.26313 0.30423909 0.34597181 0.53987947 0.026865999 -521.26313 0 298800 -521.26313 -521.26313 0.26611808 0.30935298 0.24079154 0.24820971 -521.26313 0 298900 -521.26313 -521.26313 -2.325866e-05 -0.00033142839 0.00012441779 0.00013723462 -521.26313 0 299000 -521.26313 -521.26313 1.6782168e-06 -2.9363222e-06 1.8400636e-06 6.1309091e-06 -521.26313 0 299100 -521.26313 -521.26313 2.3646785e-08 3.8360016e-07 -3.0316513e-07 -9.4946725e-09 -521.26313 0 299109 -521.26313 -521.26313 3.9841129e-08 -5.3454743e-08 1.6299847e-07 9.9796624e-09 -521.26313 0 Loop time of 1.32056 on 1 procs for 668 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 = -521.260250703 -521.263130061 -521.263130061 Force two-norm initial, final = 0.616328 1.31507e-10 Force max component initial, final = 0.534141 1.21907e-10 Final line search alpha, max atom move = 1 1.21907e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 80.25 Neigh | 0.073932 | 0.073932 | 0.073932 | 0.0 | 5.60 Comm | 0.055599 | 0.055599 | 0.055599 | 0.0 | 4.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.1305 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 299109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299109 -521.23782 -521.23782 40.987559 -355.90872 -39.475459 518.34686 -521.23782 0 299200 -521.23991 -521.23991 -18.420002 15.498026 -10.312781 -60.445252 -521.23991 0 299300 -521.23992 -521.23992 -0.22904805 -0.24912961 -0.43936534 0.001350792 -521.23992 0 299400 -521.23992 -521.23992 -0.041304617 -0.089704595 -0.067946614 0.033737359 -521.23992 0 299500 -521.23992 -521.23992 0.024716349 0.037051088 0.047083476 -0.0099855181 -521.23992 0 299600 -521.23992 -521.23992 2.2183668e-05 0.00044677761 -0.00042185891 4.1632307e-05 -521.23992 0 299700 -521.23992 -521.23992 5.4123518e-07 7.911324e-07 -3.6618568e-06 4.4944299e-06 -521.23992 0 299800 -521.23992 -521.23992 -1.1757753e-08 -2.0969469e-07 8.8178896e-08 8.6242537e-08 -521.23992 0 299888 -521.23992 -521.23992 8.3364468e-10 8.5023559e-09 -8.5547754e-09 2.5533536e-09 -521.23992 0 Loop time of 1.30612 on 1 procs for 779 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 = -521.237823525 -521.239916048 -521.239916048 Force two-norm initial, final = 0.513877 1.11031e-11 Force max component initial, final = 0.387677 6.39869e-12 Final line search alpha, max atom move = 1 6.39869e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 80.45 Neigh | 0.045639 | 0.045639 | 0.045639 | 0.0 | 3.49 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.1714 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 299888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299888 -521.21097 -521.21097 16.963809 -300.63615 -42.393762 393.92134 -521.21097 0 299900 -521.2124 -521.2124 -49.0862 -24.670457 -70.707375 -51.880768 -521.2124 0 300000 -521.2125 -521.2125 -22.56606 -42.657044 -0.22763381 -24.813503 -521.2125 0 300100 -521.2125 -521.2125 0.3506445 0.31932796 0.51660799 0.21599756 -521.2125 0 300200 -521.2125 -521.2125 0.52845737 0.2255392 0.70318339 0.65664952 -521.2125 0 300300 -521.2125 -521.2125 -0.04076837 -0.16403931 -0.22576013 0.26749433 -521.2125 0 300400 -521.2125 -521.2125 0.0031920465 0.071500031 -0.11008381 0.048159922 -521.2125 0 300500 -521.2125 -521.2125 -6.7519889e-05 0.0038857515 -0.00030183123 -0.0037864799 -521.2125 0 300600 -521.2125 -521.2125 8.8943279e-05 8.8368982e-05 8.6464277e-05 9.1996579e-05 -521.2125 0 300700 -521.2125 -521.2125 -1.0143062e-07 -7.4459794e-08 -1.129184e-07 -1.1691367e-07 -521.2125 0 300720 -521.2125 -521.2125 -2.8311896e-08 -2.8069053e-08 -4.9022853e-08 -7.8437832e-09 -521.2125 0 Loop time of 1.18005 on 1 procs for 832 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 = -521.210972186 -521.212504093 -521.212504093 Force two-norm initial, final = 0.413376 6.40956e-11 Force max component initial, final = 0.294645 3.66703e-11 Final line search alpha, max atom move = 1 3.66703e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 87.54 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.28 Comm | 0.027434 | 0.027434 | 0.027434 | 0.0 | 2.32 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.1034 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 300720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300720 -521.18005 -521.18005 31.465056 -230.40804 -45.872842 370.67605 -521.18005 0 300800 -521.18116 -521.18116 31.106093 28.245711 23.997446 41.075122 -521.18116 0 300900 -521.18117 -521.18117 -0.98903178 -0.98518584 -0.021562331 -1.9603472 -521.18117 0 301000 -521.18117 -521.18117 -0.054819624 -0.058402646 -0.012218091 -0.093838135 -521.18117 0 301100 -521.18117 -521.18117 0.081668017 0.073945075 0.0911387 0.079920275 -521.18117 0 301200 -521.18117 -521.18117 -2.5913939e-05 -2.5930512e-05 -2.5383377e-05 -2.6427928e-05 -521.18117 0 301286 -521.18117 -521.18117 3.930855e-08 3.2779565e-08 4.4739354e-08 4.0406731e-08 -521.18117 0 Loop time of 1.08888 on 1 procs for 566 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 = -521.18004641 -521.181170056 -521.181170056 Force two-norm initial, final = 0.362201 9.28941e-11 Force max component initial, final = 0.277279 3.3469e-11 Final line search alpha, max atom move = 1 3.3469e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88734 | 0.88734 | 0.88734 | 0.0 | 81.49 Neigh | 0.059369 | 0.059369 | 0.059369 | 0.0 | 5.45 Comm | 0.059668 | 0.059668 | 0.059668 | 0.0 | 5.48 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.08183 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 301286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301286 -521.14724 -521.14724 55.750455 -199.88642 -59.013416 426.1512 -521.14724 0 301300 -521.14795 -521.14795 -12.279548 -32.886838 -13.66752 9.7157144 -521.14795 0 301400 -521.14805 -521.14805 -2.3783872 0.11332553 -2.9673081 -4.2811789 -521.14805 0 301500 -521.14805 -521.14805 0.018770185 0.029384138 -0.012724381 0.039650799 -521.14805 0 301600 -521.14805 -521.14805 0.023810389 0.031647651 0.024825716 0.0149578 -521.14805 0 301700 -521.14805 -521.14805 0.0010744797 0.00099339687 0.0011926463 0.0010373958 -521.14805 0 301800 -521.14805 -521.14805 1.6713757e-07 -2.5624735e-06 -8.6989242e-07 3.9337787e-06 -521.14805 0 301872 -521.14805 -521.14805 -7.8984728e-08 -7.7484626e-08 -7.6042826e-08 -8.3426732e-08 -521.14805 0 Loop time of 0.848304 on 1 procs for 586 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 = -521.147238048 -521.148045681 -521.148045681 Force two-norm initial, final = 0.375079 1.08725e-10 Force max component initial, final = 0.3188 6.24061e-11 Final line search alpha, max atom move = 1 6.24061e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7388 | 0.7388 | 0.7388 | 0.0 | 87.09 Neigh | 0.017583 | 0.017583 | 0.017583 | 0.0 | 2.07 Comm | 0.03419 | 0.03419 | 0.03419 | 0.0 | 4.03 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.057 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 301872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301872 -521.11667 -521.11667 105.83729 -136.80607 -61.576569 515.8945 -521.11667 0 301900 -521.11722 -521.11722 52.680833 45.400074 43.758772 68.883655 -521.11722 0 302000 -521.11727 -521.11727 -0.015411656 -0.66092664 0.034008876 0.5806828 -521.11727 0 302100 -521.11727 -521.11727 1.4579123 0.880773 1.7610667 1.7318974 -521.11727 0 302200 -521.11727 -521.11727 0.60511915 0.81093926 0.39082707 0.61359112 -521.11727 0 302300 -521.11727 -521.11727 -0.032757636 -0.17086137 0.17255822 -0.099969757 -521.11727 0 302400 -521.11727 -521.11727 -3.3309302e-05 -3.6389241e-05 -2.4265436e-05 -3.9273228e-05 -521.11727 0 302498 -521.11727 -521.11727 -5.6942062e-07 -1.8768923e-07 -8.2747511e-07 -6.9309752e-07 -521.11727 0 Loop time of 1.3866 on 1 procs for 626 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 = -521.116671581 -521.117269781 -521.117269781 Force two-norm initial, final = 0.412092 8.2426e-10 Force max component initial, final = 0.385964 6.19144e-10 Final line search alpha, max atom move = 1 6.19144e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 85.66 Neigh | 0.022292 | 0.022292 | 0.022292 | 0.0 | 1.61 Comm | 0.04027 | 0.04027 | 0.04027 | 0.0 | 2.90 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.1355 | | | 9.77 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: 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 = 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 : 302498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302498 -521.09352 -521.09352 215.57141 64.833361 -25.031952 606.91283 -521.09352 0 302500 -521.09356 -521.09356 -44.840124 -35.329395 -33.119782 -66.071196 -521.09356 0 302600 -521.09403 -521.09403 -0.54840704 -1.8505896 0.049391436 0.15597703 -521.09403 0 302700 -521.09403 -521.09403 -0.017140691 -0.0023201037 0.062172513 -0.11127448 -521.09403 0 302800 -521.09403 -521.09403 -0.1121916 -0.11912741 -0.049612836 -0.16783454 -521.09403 0 302900 -521.09403 -521.09403 -0.00032043352 0.00092817481 -0.0021202352 0.00023075988 -521.09403 0 303000 -521.09403 -521.09403 -0.0041665652 -0.0049433306 -0.0035776555 -0.0039787094 -521.09403 0 303047 -521.09403 -521.09403 -0.00084735806 -0.0018376784 0.00033839855 -0.0010427943 -521.09403 0 Loop time of 0.969779 on 1 procs for 549 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 = -521.093522728 -521.094029636 -521.094029636 Force two-norm initial, final = 0.462354 1.77451e-06 Force max component initial, final = 0.454096 1.37511e-06 Final line search alpha, max atom move = 1 1.37511e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79574 | 0.79574 | 0.79574 | 0.0 | 82.05 Neigh | 0.077531 | 0.077531 | 0.077531 | 0.0 | 7.99 Comm | 0.046375 | 0.046375 | 0.046375 | 0.0 | 4.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.04946 | | | 5.10 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: 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 = 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 : 303047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303047 -521.08237 -521.08237 362.18662 388.56946 42.783824 655.20656 -521.08237 0 303100 -521.08281 -521.08281 17.036355 16.389617 20.576944 14.142505 -521.08281 0 303200 -521.08282 -521.08282 -2.9480528 -2.7320381 -4.4044029 -1.7077175 -521.08282 0 303300 -521.08282 -521.08282 -1.9355015 -0.76817086 -2.2496065 -2.7887272 -521.08282 0 303400 -521.08282 -521.08282 9.9484647 8.0140336 11.881499 9.9498619 -521.08282 0 303500 -521.08282 -521.08282 0.060368613 0.59315514 0.15075799 -0.56280729 -521.08282 0 303600 -521.08282 -521.08282 -9.323847e-05 -0.00019264489 -8.3503451e-05 -3.5670745e-06 -521.08282 0 303696 -521.08282 -521.08282 2.5985564e-06 1.8930544e-06 2.1867979e-06 3.715817e-06 -521.08282 0 Loop time of 1.03124 on 1 procs for 649 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 = -521.082365279 -521.082824784 -521.082824784 Force two-norm initial, final = 0.57383 3.53785e-09 Force max component initial, final = 0.490281 2.78047e-09 Final line search alpha, max atom move = 1 2.78047e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89957 | 0.89957 | 0.89957 | 0.0 | 87.23 Neigh | 0.029021 | 0.029021 | 0.029021 | 0.0 | 2.81 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 1.95 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.0818 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 303696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303696 -521.08476 -521.08476 427.16142 630.83004 81.246946 569.40727 -521.08476 0 303700 -521.08482 -521.08482 -120.94678 147.93967 -371.30583 -139.47418 -521.08482 0 303800 -521.08507 -521.08507 -2.5555099 -3.6939537 -5.8449642 1.8723881 -521.08507 0 303900 -521.08507 -521.08507 0.31442261 -1.4368444 1.0477241 1.332388 -521.08507 0 304000 -521.08507 -521.08507 -0.32833116 0.0055120662 0.16411748 -1.154623 -521.08507 0 304100 -521.08507 -521.08507 1.0798347 1.1520386 1.1082488 0.97921671 -521.08507 0 304200 -521.08507 -521.08507 -0.0049132651 -0.0042627903 -0.0050310951 -0.0054459098 -521.08507 0 304300 -521.08507 -521.08507 0.0045165127 -0.0017660509 0.013506309 0.0018092799 -521.08507 0 304400 -521.08507 -521.08507 -1.8460668e-06 0.00023592502 0.0002337933 -0.00047525653 -521.08507 0 304500 -521.08507 -521.08507 -5.6682612e-08 3.2587312e-09 5.3747472e-08 -2.2705404e-07 -521.08507 0 304546 -521.08507 -521.08507 -6.1410454e-08 -7.1818732e-08 -7.0363619e-08 -4.2049011e-08 -521.08507 0 Loop time of 1.31152 on 1 procs for 850 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 = -521.084757546 -521.085069235 -521.085069235 Force two-norm initial, final = 0.640542 9.17803e-11 Force max component initial, final = 0.472106 5.37489e-11 Final line search alpha, max atom move = 1 5.37489e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 88.97 Neigh | 0.034384 | 0.034384 | 0.034384 | 0.0 | 2.62 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 2.11 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.08149 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 304546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304546 -521.09789 -521.09789 312.28809 608.58891 41.79695 286.47842 -521.09789 0 304600 -521.09806 -521.09806 -0.58698109 -1.3877036 -0.62864698 0.25540734 -521.09806 0 304700 -521.09806 -521.09806 -1.5047863 1.0439053 -1.0293186 -4.5289455 -521.09806 0 304800 -521.09806 -521.09806 -0.89670082 -1.1682691 -0.15004026 -1.3717931 -521.09806 0 304900 -521.09806 -521.09806 -0.09748733 -0.070088612 -0.44055755 0.21818417 -521.09806 0 305000 -521.09806 -521.09806 0.0033993986 0.050679604 -0.096181023 0.055699614 -521.09806 0 305100 -521.09806 -521.09806 -0.0024568743 -0.0023775223 -0.0017476133 -0.0032454873 -521.09806 0 305200 -521.09806 -521.09806 -0.0013035509 -0.0014269146 -0.0014152675 -0.0010684707 -521.09806 0 305300 -521.09806 -521.09806 -3.5449932e-05 -2.1668434e-05 -5.4158591e-05 -3.0522773e-05 -521.09806 0 305374 -521.09806 -521.09806 -2.477752e-09 -1.3294161e-08 3.4065368e-09 2.4543685e-09 -521.09806 0 Loop time of 1.22138 on 1 procs for 828 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 = -521.097890051 -521.098060138 -521.098060138 Force two-norm initial, final = 0.507017 1.69342e-11 Force max component initial, final = 0.455525 9.95002e-12 Final line search alpha, max atom move = 1 9.95002e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 84.86 Neigh | 0.01401 | 0.01401 | 0.01401 | 0.0 | 1.15 Comm | 0.027601 | 0.027601 | 0.027601 | 0.0 | 2.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.1422 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 305374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305374 -521.11692 -521.11692 67.354723 383.9808 -54.578602 -127.33803 -521.11692 0 305400 -521.11737 -521.11737 -23.300094 -70.783973 9.9151428 -9.0314511 -521.11737 0 305500 -521.1174 -521.1174 -10.081164 -8.0498 -2.3803004 -19.813393 -521.1174 0 305600 -521.1174 -521.1174 -0.087225829 0.30158119 -0.60609166 0.042832986 -521.1174 0 305700 -521.1174 -521.1174 5.9849174e-07 -4.4372535e-05 6.3274379e-05 -1.7106368e-05 -521.1174 0 305800 -521.1174 -521.1174 1.7794412e-08 2.5326447e-08 1.3613293e-08 1.4443496e-08 -521.1174 0 305834 -521.1174 -521.1174 -9.3251328e-09 -1.7766467e-08 -9.3550643e-09 -8.5386724e-10 -521.1174 0 Loop time of 0.673255 on 1 procs for 460 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 = -521.116915863 -521.117401716 -521.117401716 Force two-norm initial, final = 0.318867 1.83033e-11 Force max component initial, final = 0.287429 1.32973e-11 Final line search alpha, max atom move = 1 1.32973e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54347 | 0.54347 | 0.54347 | 0.0 | 80.72 Neigh | 0.042328 | 0.042328 | 0.042328 | 0.0 | 6.29 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 4.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.07 Other | | 0.05825 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 305834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305834 -521.1392 -521.1392 -174.30058 166.56492 -149.21 -540.25665 -521.1392 0 305900 -521.14061 -521.14061 19.147385 17.651766 14.688689 25.1017 -521.14061 0 306000 -521.14063 -521.14063 1.6679922 2.2652078 0.69690153 2.0418673 -521.14063 0 306100 -521.14063 -521.14063 0.48049436 0.60212897 0.71917521 0.12017891 -521.14063 0 306200 -521.14063 -521.14063 0.17697506 1.0392884 -0.64112576 0.13276251 -521.14063 0 306300 -521.14063 -521.14063 1.1210149 1.7984487 1.0538545 0.51074143 -521.14063 0 306400 -521.14063 -521.14063 0.61540703 0.88374078 0.088596098 0.87388421 -521.14063 0 306500 -521.14063 -521.14063 0.56115277 1.235111 -0.027361178 0.47570851 -521.14063 0 306600 -521.14063 -521.14063 0.034009283 0.081100102 -0.05221429 0.073142037 -521.14063 0 306700 -521.14063 -521.14063 0.067174601 0.28788494 -0.21755474 0.1311936 -521.14063 0 306800 -521.14063 -521.14063 0.0325269 0.051393752 -0.0058796425 0.052066589 -521.14063 0 306900 -521.14063 -521.14063 0.016692333 0.21297348 -0.16947216 0.0065756777 -521.14063 0 307000 -521.14063 -521.14063 -1.0739073e-06 -6.927615e-06 5.7692458e-06 -2.0633528e-06 -521.14063 0 307100 -521.14063 -521.14063 -8.6382012e-09 1.8796233e-09 -3.1772117e-08 3.97789e-09 -521.14063 0 307141 -521.14063 -521.14063 -3.1910843e-08 -2.6276004e-08 -4.266831e-08 -2.6788214e-08 -521.14063 0 Loop time of 2.00795 on 1 procs for 1307 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 = -521.139198895 -521.140631409 -521.140631409 Force two-norm initial, final = 0.459296 6.1642e-11 Force max component initial, final = 0.404396 3.19344e-11 Final line search alpha, max atom move = 1 3.19344e-11 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7264 | 1.7264 | 1.7264 | 0.0 | 85.98 Neigh | 0.029622 | 0.029622 | 0.029622 | 0.0 | 1.48 Comm | 0.042037 | 0.042037 | 0.042037 | 0.0 | 2.09 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.07 Other | | 0.2082 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 307141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307141 -521.1656 -521.1656 -316.77517 93.585293 -193.70883 -850.20198 -521.1656 0 307200 -521.16816 -521.16816 -49.426281 -3.7849262 -92.756756 -51.737162 -521.16816 0 307300 -521.16821 -521.16821 -1.8304539 0.23986135 -2.2332463 -3.4979767 -521.16821 0 307400 -521.16821 -521.16821 0.26108491 -0.19651622 0.34469985 0.63507111 -521.16821 0 307500 -521.16821 -521.16821 -0.1599593 -0.12348412 -0.31970659 -0.036687188 -521.16821 0 307600 -521.16821 -521.16821 -0.01825054 -0.0094346749 -0.080210024 0.034893081 -521.16821 0 307700 -521.16821 -521.16821 -0.00090133394 0.00028627289 -0.0025501294 -0.00044014526 -521.16821 0 307800 -521.16821 -521.16821 -3.6518002e-05 -6.7086372e-05 -1.0146109e-05 -3.2321525e-05 -521.16821 0 307900 -521.16821 -521.16821 3.2833237e-07 -4.0245842e-07 4.4518654e-07 9.4226897e-07 -521.16821 0 307932 -521.16821 -521.16821 4.110902e-09 1.1367211e-08 -2.3123831e-09 3.2778779e-09 -521.16821 0 Loop time of 1.21427 on 1 procs for 791 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 = -521.165597689 -521.16821054 -521.16821054 Force two-norm initial, final = 0.680281 1.17827e-11 Force max component initial, final = 0.636305 8.50483e-12 Final line search alpha, max atom move = 1 8.50483e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 85.48 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 2.49 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 2.18 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.07 Other | | 0.1185 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 307932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307932 -521.19792 -521.19792 -358.56282 119.37972 -178.69493 -1016.3733 -521.19792 0 308000 -521.20141 -521.20141 -14.552274 2.2500037 3.7259233 -49.632748 -521.20141 0 308100 -521.20147 -521.20147 2.1162513 2.6675927 3.4471941 0.23396714 -521.20147 0 308200 -521.20147 -521.20147 0.049825575 0.42548959 0.47234515 -0.74835801 -521.20147 0 308300 -521.20147 -521.20147 0.0017237995 -0.010930512 0.012770703 0.003331208 -521.20147 0 308400 -521.20147 -521.20147 -1.4185556e-08 4.0729353e-09 -1.8570218e-09 -4.477258e-08 -521.20147 0 308407 -521.20147 -521.20147 1.1197222e-07 1.0705895e-07 1.5816206e-08 2.1304151e-07 -521.20147 0 Loop time of 0.854136 on 1 procs for 475 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 = -521.197923935 -521.201465844 -521.201465844 Force two-norm initial, final = 0.804433 2.35714e-10 Force max component initial, final = 0.760504 1.59426e-10 Final line search alpha, max atom move = 1 1.59426e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67915 | 0.67915 | 0.67915 | 0.0 | 79.51 Neigh | 0.071182 | 0.071182 | 0.071182 | 0.0 | 8.33 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.20 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.08435 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 84 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 : 308407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308407 -521.23565 -521.23565 -364.88923 96.798425 -132.42351 -1059.0426 -521.23565 0 308500 -521.23972 -521.23972 3.4681901 3.1171334 3.6432148 3.644222 -521.23972 0 308600 -521.23973 -521.23973 -0.097509209 -0.1785271 -0.032840447 -0.081160081 -521.23973 0 308700 -521.23973 -521.23973 0.069417185 0.070381836 0.075540461 0.062329259 -521.23973 0 308800 -521.23973 -521.23973 -1.0269332e-07 -2.0248072e-05 -2.7464037e-06 2.2686396e-05 -521.23973 0 308890 -521.23973 -521.23973 -2.9186139e-08 -5.6365313e-10 -4.4848507e-08 -4.2146257e-08 -521.23973 0 Loop time of 1.22697 on 1 procs for 483 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.235649867 -521.239730773 -521.239730773 Force two-norm initial, final = 0.833314 4.65677e-11 Force max component initial, final = 0.792235 3.35408e-11 Final line search alpha, max atom move = 1 3.35408e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95494 | 0.95494 | 0.95494 | 0.0 | 77.83 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 9.29 Comm | 0.054596 | 0.054596 | 0.054596 | 0.0 | 4.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.1027 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 308890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308890 -521.2751 -521.2751 -368.05988 -5.1004119 -77.601512 -1021.4777 -521.2751 0 308900 -521.27829 -521.27829 -349.69476 -576.07623 -512.86555 39.857494 -521.27829 0 309000 -521.27934 -521.27934 -13.63519 -22.972506 -9.6791328 -8.2539301 -521.27934 0 309100 -521.27935 -521.27935 0.41928897 0.52561445 0.36678475 0.3654677 -521.27935 0 309200 -521.27935 -521.27935 0.19350966 0.2562941 0.046868049 0.27736682 -521.27935 0 309262 -521.27935 -521.27935 -0.035564364 0.060238139 -0.1942232 0.02729197 -521.27935 0 Loop time of 0.475067 on 1 procs for 372 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 = -521.275101003 -521.279349969 -521.279349969 Force two-norm initial, final = 0.802489 0.000156782 Force max component initial, final = 0.763943 0.000145216 Final line search alpha, max atom move = 1 0.000145216 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37223 | 0.37223 | 0.37223 | 0.0 | 78.35 Neigh | 0.050148 | 0.050148 | 0.050148 | 0.0 | 10.56 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.08 Other | | 0.0378 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 309262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309262 -521.31134 -521.31134 -341.3887 -71.268715 -16.893323 -936.00406 -521.31134 0 309300 -521.31505 -521.31505 -444.62208 -318.4104 -598.99258 -416.46326 -521.31505 0 309400 -521.31532 -521.31532 3.5018406 2.1855396 3.2245608 5.0954215 -521.31532 0 309500 -521.31532 -521.31532 0.10543423 -0.036900239 0.1719213 0.18128163 -521.31532 0 309600 -521.31532 -521.31532 -0.02394372 -0.021766522 -0.030272392 -0.019792247 -521.31532 0 309700 -521.31532 -521.31532 5.5188859e-06 6.0034597e-06 4.7793011e-06 5.7738968e-06 -521.31532 0 309734 -521.31532 -521.31532 7.7396921e-10 -1.6300802e-08 3.0377073e-09 1.5585002e-08 -521.31532 0 Loop time of 0.847738 on 1 procs for 472 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.311342598 -521.315323394 -521.315323394 Force two-norm initial, final = 0.740058 3.00406e-11 Force max component initial, final = 0.699848 1.21845e-11 Final line search alpha, max atom move = 1 1.21845e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70701 | 0.70701 | 0.70701 | 0.0 | 83.40 Neigh | 0.058918 | 0.058918 | 0.058918 | 0.0 | 6.95 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.27 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.06196 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 113 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 : 309734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309734 -521.34117 -521.34117 -271.30289 -27.561618 60.300772 -846.64781 -521.34117 0 309800 -521.34445 -521.34445 -206.20336 -103.85278 -167.48458 -347.27271 -521.34445 0 309900 -521.34449 -521.34449 4.2886226 6.0957939 5.1430408 1.6270333 -521.34449 0 310000 -521.34449 -521.34449 0.017348373 -0.0069697282 -0.051376232 0.11039108 -521.34449 0 310100 -521.34449 -521.34449 0.14560424 0.13705724 0.14709718 0.15265829 -521.34449 0 310200 -521.34449 -521.34449 2.7559402e-05 3.0877562e-05 1.0621036e-05 4.1179608e-05 -521.34449 0 310300 -521.34449 -521.34449 -3.9459089e-08 -2.9447715e-08 -4.0417468e-08 -4.8512083e-08 -521.34449 0 310354 -521.34449 -521.34449 2.676688e-08 3.081145e-08 3.022178e-08 1.926741e-08 -521.34449 0 Loop time of 1.43103 on 1 procs for 620 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 = -521.341172369 -521.344486961 -521.344486961 Force two-norm initial, final = 0.668761 3.82494e-11 Force max component initial, final = 0.632891 2.30263e-11 Final line search alpha, max atom move = 1 2.30263e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 82.89 Neigh | 0.052253 | 0.052253 | 0.052253 | 0.0 | 3.65 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 3.57 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.016365 | 0.016365 | 0.016365 | 0.0 | 1.14 Other | | 0.125 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 310354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310354 -521.36551 -521.36551 -223.80089 -34.432249 150.75884 -787.72925 -521.36551 0 310400 -521.36794 -521.36794 -6.5010084 28.907861 -47.591169 -0.81971765 -521.36794 0 310500 -521.36802 -521.36802 4.2910294 0.33102383 3.038001 9.5040635 -521.36802 0 310600 -521.36802 -521.36802 -0.11204394 -0.1080144 -0.10605857 -0.12205885 -521.36802 0 310700 -521.36802 -521.36802 0.011279814 0.011176015 0.012218421 0.010445007 -521.36802 0 310800 -521.36802 -521.36802 5.1390058e-08 4.8521036e-07 -3.2633015e-07 -4.7100399e-09 -521.36802 0 310900 -521.36802 -521.36802 8.5105546e-09 -2.9546077e-08 1.3321448e-07 -7.8136743e-08 -521.36802 0 310927 -521.36802 -521.36802 -2.4241265e-08 -4.123275e-08 -1.7564232e-08 -1.3926812e-08 -521.36802 0 Loop time of 0.892024 on 1 procs for 573 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 = -521.365505925 -521.368018999 -521.368018999 Force two-norm initial, final = 0.62468 3.58888e-11 Force max component initial, final = 0.588725 3.0809e-11 Final line search alpha, max atom move = 1 3.0809e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74839 | 0.74839 | 0.74839 | 0.0 | 83.90 Neigh | 0.035096 | 0.035096 | 0.035096 | 0.0 | 3.93 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 2.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.06 Other | | 0.08888 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 310927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310927 -521.3887 -521.3887 -263.0853 -275.98452 223.82842 -737.09979 -521.3887 0 311000 -521.39041 -521.39041 -6.7791438 -1.2689529 -16.5098 -2.5586781 -521.39041 0 311100 -521.39044 -521.39044 0.5179265 -0.73404505 -0.31416032 2.6019849 -521.39044 0 311200 -521.39044 -521.39044 0.010921306 6.3673206e-05 0.026668608 0.0060316358 -521.39044 0 311300 -521.39044 -521.39044 -9.6796954e-07 -8.0947544e-07 -1.4204347e-07 -1.9523897e-06 -521.39044 0 311381 -521.39044 -521.39044 -4.0279462e-09 -4.8114406e-08 4.6287968e-08 -1.02574e-08 -521.39044 0 Loop time of 0.497058 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.388699481 -521.390443028 -521.390443028 Force two-norm initial, final = 0.6261 5.23903e-11 Force max component initial, final = 0.550778 3.59469e-11 Final line search alpha, max atom move = 1 3.59469e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40732 | 0.40732 | 0.40732 | 0.0 | 81.95 Neigh | 0.032527 | 0.032527 | 0.032527 | 0.0 | 6.54 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 3.12 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.04117 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 311381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311381 -521.41391 -521.41391 -329.59835 -637.86198 251.12915 -602.06224 -521.41391 0 311400 -521.41464 -521.41464 -21.985969 -51.499161 -23.903466 9.4447208 -521.41464 0 311500 -521.41484 -521.41484 -2.0392638 -13.252808 6.6797186 0.45529809 -521.41484 0 311600 -521.41484 -521.41484 2.3470461 1.1534745 4.5400576 1.3476062 -521.41484 0 311700 -521.41484 -521.41484 0.12489244 0.030136941 0.21845415 0.12608622 -521.41484 0 311800 -521.41484 -521.41484 0.00041893633 -0.0016345366 0.0031802857 -0.00028894008 -521.41484 0 311900 -521.41484 -521.41484 -8.4212752e-06 1.5878968e-05 1.0501459e-05 -5.1644253e-05 -521.41484 0 312000 -521.41484 -521.41484 -7.0732808e-09 3.6529516e-08 -2.1635209e-08 -3.611415e-08 -521.41484 0 312087 -521.41484 -521.41484 -9.715456e-10 -2.0518678e-08 -1.988716e-10 1.7802913e-08 -521.41484 0 Loop time of 1.61283 on 1 procs for 706 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 = -521.413914651 -521.414838431 -521.414838431 Force two-norm initial, final = 0.687448 4.39008e-11 Force max component initial, final = 0.476532 1.53287e-11 Final line search alpha, max atom move = 1 1.53287e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4154 | 1.4154 | 1.4154 | 0.0 | 87.76 Neigh | 0.047933 | 0.047933 | 0.047933 | 0.0 | 2.97 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 2.46 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1089 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 312087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312087 -521.43955 -521.43955 -280.61454 -767.34213 224.40984 -298.91132 -521.43955 0 312100 -521.43971 -521.43971 -11.343669 -34.411793 12.059556 -11.67877 -521.43971 0 312200 -521.43978 -521.43978 -1.0704883 1.2120624 -5.3089631 0.88543567 -521.43978 0 312300 -521.43978 -521.43978 0.57562064 1.9436567 0.20389513 -0.42068992 -521.43978 0 312400 -521.43978 -521.43978 0.2856916 0.25737171 0.74900084 -0.14929776 -521.43978 0 312500 -521.43978 -521.43978 -0.029153577 -0.026162579 -0.029049648 -0.032248503 -521.43978 0 312600 -521.43978 -521.43978 -1.1609175e-05 2.3090156e-06 -4.1792306e-05 4.6557654e-06 -521.43978 0 312700 -521.43978 -521.43978 -2.2889714e-06 -2.3994401e-06 -2.2474524e-06 -2.2200218e-06 -521.43978 0 312800 -521.43978 -521.43978 -3.2972942e-08 -3.794165e-08 -1.2189545e-08 -4.878763e-08 -521.43978 0 312810 -521.43978 -521.43978 -1.9301206e-09 -2.1497099e-08 1.9385994e-08 -3.6792562e-09 -521.43978 0 Loop time of 1.31606 on 1 procs for 723 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 = -521.439550081 -521.43978333 -521.43978333 Force two-norm initial, final = 0.638509 2.68785e-11 Force max component initial, final = 0.573163 1.60588e-11 Final line search alpha, max atom move = 1 1.60588e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 84.05 Neigh | 0.03009 | 0.03009 | 0.03009 | 0.0 | 2.29 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 1.64 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1573 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 312810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312810 -521.46057 -521.46057 -117.11297 -594.24878 154.90521 88.004651 -521.46057 0 312900 -521.46082 -521.46082 -1.1400445 -0.97114437 -1.2348908 -1.2140984 -521.46082 0 313000 -521.46082 -521.46082 0.95408924 1.3914454 1.6774532 -0.20663096 -521.46082 0 313100 -521.46082 -521.46082 0.27512336 0.246005 0.20653933 0.37282574 -521.46082 0 313200 -521.46082 -521.46082 -0.0037504814 9.532012e-05 -0.0056383073 -0.005708457 -521.46082 0 313300 -521.46082 -521.46082 -0.011652845 0.0037583872 -0.014360516 -0.024356407 -521.46082 0 313400 -521.46082 -521.46082 -0.0061561127 0.0049486603 -0.030679989 0.0072629904 -521.46082 0 313500 -521.46082 -521.46082 -0.048765178 -0.056136331 -0.037330222 -0.052828981 -521.46082 0 313600 -521.46082 -521.46082 -1.5292188e-07 -7.7450506e-06 -5.1711736e-06 1.2457459e-05 -521.46082 0 313628 -521.46082 -521.46082 -3.2876051e-07 4.6631278e-07 -1.8344837e-06 3.8188936e-07 -521.46082 0 Loop time of 1.42029 on 1 procs for 818 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 = -521.46057001 -521.460822564 -521.460822564 Force two-norm initial, final = 0.467483 4.48623e-09 Force max component initial, final = 0.443826 1.41784e-09 Final line search alpha, max atom move = 1 1.41784e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 86.09 Neigh | 0.0080442 | 0.0080442 | 0.0080442 | 0.0 | 0.57 Comm | 0.051766 | 0.051766 | 0.051766 | 0.0 | 3.64 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1368 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 313628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313628 -521.47326 -521.47326 61.277546 -295.39308 68.504609 410.72111 -521.47326 0 313700 -521.47415 -521.47415 -6.3663053 -6.356111 -1.8192754 -10.92353 -521.47415 0 313800 -521.47416 -521.47416 13.895303 15.757938 16.458885 9.469086 -521.47416 0 313900 -521.47416 -521.47416 0.048018994 0.064428094 0.039201593 0.040427294 -521.47416 0 314000 -521.47416 -521.47416 0.043523525 0.0498863 0.041795953 0.038888323 -521.47416 0 314097 -521.47416 -521.47416 -0.00011618148 0.0018191064 -0.0012491888 -0.00091846208 -521.47416 0 Loop time of 0.533713 on 1 procs for 469 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 = -521.47326412 -521.474161099 -521.474161099 Force two-norm initial, final = 0.400963 1.79067e-06 Force max component initial, final = 0.306754 1.35889e-06 Final line search alpha, max atom move = 1 1.35889e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42979 | 0.42979 | 0.42979 | 0.0 | 80.53 Neigh | 0.042634 | 0.042634 | 0.042634 | 0.0 | 7.99 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 3.14 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04401 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 314097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314097 -521.43894 -521.43894 528.73668 374.52995 146.84008 1064.84 -521.43894 0 314100 -521.43906 -521.43906 211.47267 220.10941 232.97597 181.33262 -521.43906 0 314200 -521.44133 -521.44133 -32.339398 2.9858249 -36.227 -63.77702 -521.44133 0 314300 -521.44134 -521.44134 1.2241546 1.1427744 1.268982 1.2607074 -521.44134 0 314400 -521.44134 -521.44134 0.4486907 0.65383742 0.56773844 0.12449623 -521.44134 0 314500 -521.44134 -521.44134 -1.2422237 -2.8647061 -5.192793 4.330828 -521.44134 0 314600 -521.44134 -521.44134 -0.027339665 0.017243883 -0.016867257 -0.082395622 -521.44134 0 314700 -521.44134 -521.44134 -0.11402324 -0.095699839 -0.18428614 -0.062083748 -521.44134 0 314800 -521.44134 -521.44134 -0.0072249089 0.016736263 0.016463441 -0.05487443 -521.44134 0 314900 -521.44134 -521.44134 0.0004573347 -0.00030894933 0.0006603564 0.001020597 -521.44134 0 315000 -521.44134 -521.44134 4.7180965e-06 4.8012473e-06 5.394162e-06 3.9588801e-06 -521.44134 0 315039 -521.44134 -521.44134 -1.3441771e-08 -2.3857097e-08 3.3389449e-08 -4.9857665e-08 -521.44134 0 Loop time of 1.91692 on 1 procs for 942 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 = -521.438935702 -521.441335885 -521.441335885 Force two-norm initial, final = 0.868126 7.7876e-11 Force max component initial, final = 0.795351 3.72374e-11 Final line search alpha, max atom move = 1 3.72374e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6783 | 1.6783 | 1.6783 | 0.0 | 87.55 Neigh | 0.074826 | 0.074826 | 0.074826 | 0.0 | 3.90 Comm | 0.056457 | 0.056457 | 0.056457 | 0.0 | 2.95 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.05 Other | | 0.1061 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 315039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315039 -521.44167 -521.44167 108.89042 -152.01851 -63.28934 541.9791 -521.44167 0 315100 -521.44326 -521.44326 5.3916019 3.2813273 3.6617318 9.2317465 -521.44326 0 315200 -521.44326 -521.44326 2.1270558 2.6766432 3.0437926 0.66073177 -521.44326 0 315300 -521.44327 -521.44327 0.098333658 0.1115606 0.099494573 0.083945805 -521.44327 0 315400 -521.44327 -521.44327 7.1542012e-06 1.1441353e-05 3.6539817e-06 6.3672692e-06 -521.44327 0 315500 -521.44327 -521.44327 7.6922037e-09 1.4874771e-08 1.5499517e-08 -7.297677e-09 -521.44327 0 315518 -521.44327 -521.44327 -1.0507267e-08 -8.6158539e-09 -1.4203857e-08 -8.7020913e-09 -521.44327 0 Loop time of 0.92488 on 1 procs for 479 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 = -521.441674724 -521.443265148 -521.443265148 Force two-norm initial, final = 0.4571 1.627e-11 Force max component initial, final = 0.404908 1.06129e-11 Final line search alpha, max atom move = 1 1.06129e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77763 | 0.77763 | 0.77763 | 0.0 | 84.08 Neigh | 0.057848 | 0.057848 | 0.057848 | 0.0 | 6.25 Comm | 0.035212 | 0.035212 | 0.035212 | 0.0 | 3.81 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.05351 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 315518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315518 -521.43153 -521.43153 220.12467 53.892474 -47.846629 654.32815 -521.43153 0 315600 -521.43348 -521.43348 -0.17827607 -4.4006993 7.6434496 -3.7775785 -521.43348 0 315700 -521.43349 -521.43349 1.308751 1.7737805 1.5811828 0.57128957 -521.43349 0 315800 -521.43349 -521.43349 0.14446045 -0.083637465 0.22297123 0.29404758 -521.43349 0 315900 -521.43349 -521.43349 0.0057309676 -0.030936163 0.033057459 0.015071608 -521.43349 0 316000 -521.43349 -521.43349 0.0050645054 0.019644868 -0.0093722334 0.004920882 -521.43349 0 316100 -521.43349 -521.43349 -0.0052052231 -0.035779623 0.016814131 0.0033498223 -521.43349 0 316200 -521.43349 -521.43349 0.0044415378 0.0070239894 0.0018215988 0.0044790252 -521.43349 0 316300 -521.43349 -521.43349 4.7635848e-05 0.00012480902 0.00027585247 -0.00025775395 -521.43349 0 316400 -521.43349 -521.43349 -1.186991e-08 1.3005197e-07 4.7286698e-08 -2.129484e-07 -521.43349 0 316486 -521.43349 -521.43349 -1.0400946e-10 4.1435692e-09 -4.2502942e-10 -4.0305682e-09 -521.43349 0 Loop time of 1.60787 on 1 procs for 968 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.43153008 -521.433487668 -521.433487668 Force two-norm initial, final = 0.528657 5.08827e-12 Force max component initial, final = 0.488888 3.09634e-12 Final line search alpha, max atom move = 1 3.09634e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 83.57 Neigh | 0.049075 | 0.049075 | 0.049075 | 0.0 | 3.05 Comm | 0.033974 | 0.033974 | 0.033974 | 0.0 | 2.11 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1799 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 316486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316486 -521.40879 -521.40879 331.36667 195.14811 8.7073563 790.24453 -521.40879 0 316500 -521.41073 -521.41073 -40.869517 -42.879677 -43.964062 -35.764813 -521.41073 0 316600 -521.41096 -521.41096 -3.2989243 -4.3622414 -2.7985696 -2.735962 -521.41096 0 316700 -521.41097 -521.41097 0.39837406 -1.7083967 0.23830056 2.6652183 -521.41097 0 316800 -521.41097 -521.41097 0.41327985 -0.075984974 0.21472643 1.1010981 -521.41097 0 316900 -521.41097 -521.41097 0.037758967 -0.046325247 0.0028465394 0.15675561 -521.41097 0 317000 -521.41097 -521.41097 0.0064676508 -0.012890752 0.0096577872 0.022635917 -521.41097 0 317059 -521.41097 -521.41097 0.17222631 0.12812828 0.20586382 0.18268682 -521.41097 0 Loop time of 0.96307 on 1 procs for 573 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 = -521.408785588 -521.410969596 -521.410969596 Force two-norm initial, final = 0.640479 0.000229003 Force max component initial, final = 0.590507 0.000153864 Final line search alpha, max atom move = 1 0.000153864 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76039 | 0.76039 | 0.76039 | 0.0 | 78.95 Neigh | 0.068707 | 0.068707 | 0.068707 | 0.0 | 7.13 Comm | 0.048203 | 0.048203 | 0.048203 | 0.0 | 5.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.08506 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317059 -521.3754 -521.3754 432.47563 275.00889 85.114431 937.30358 -521.3754 0 317100 -521.3776 -521.3776 28.476456 -49.277535 -46.149184 180.85609 -521.3776 0 317200 -521.37767 -521.37767 -10.434077 -9.7331129 -9.4197001 -12.149419 -521.37767 0 317300 -521.37768 -521.37768 0.15687068 0.231939 0.22225812 0.016414906 -521.37768 0 317400 -521.37768 -521.37768 0.0047964612 0.0044625084 -0.0031946015 0.013121477 -521.37768 0 317500 -521.37768 -521.37768 0.00037852478 0.00039315613 0.00040776308 0.00033465514 -521.37768 0 317600 -521.37768 -521.37768 1.9455526e-07 1.9685168e-07 1.0454853e-07 2.8226559e-07 -521.37768 0 317681 -521.37768 -521.37768 1.4912014e-08 5.9407387e-09 1.1172014e-08 2.7623288e-08 -521.37768 0 Loop time of 1.14609 on 1 procs for 622 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 = -521.375403967 -521.377681558 -521.377681558 Force two-norm initial, final = 0.758154 2.3481e-11 Force max component initial, final = 0.700498 2.06432e-11 Final line search alpha, max atom move = 1 2.06432e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85729 | 0.85729 | 0.85729 | 0.0 | 74.80 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 12.83 Comm | 0.039555 | 0.039555 | 0.039555 | 0.0 | 3.45 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.1014 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 136 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 : 317681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317681 -521.33607 -521.33607 512.73803 346.13407 172.54948 1019.5305 -521.33607 0 317700 -521.3379 -521.3379 -227.34377 -109.78414 -87.842634 -484.40452 -521.3379 0 317800 -521.33821 -521.33821 -9.5950374 -0.35212205 -37.221923 8.788933 -521.33821 0 317900 -521.33822 -521.33822 -0.7681717 -0.58263053 -0.71114882 -1.0107357 -521.33822 0 318000 -521.33822 -521.33822 -1.7230025 -2.2811172 -1.0953567 -1.7925337 -521.33822 0 318100 -521.33822 -521.33822 -0.13870108 -0.0010085726 0.53625406 -0.95134873 -521.33822 0 318200 -521.33822 -521.33822 -0.29187836 -0.14901368 -0.12414102 -0.60248039 -521.33822 0 318300 -521.33822 -521.33822 -0.13705736 -0.19098975 -0.25263039 0.032448051 -521.33822 0 318400 -521.33822 -521.33822 0.00053214011 0.0071986706 -0.0020399818 -0.0035622685 -521.33822 0 318422 -521.33822 -521.33822 0.024946556 0.022905896 0.029180261 0.022753512 -521.33822 0 Loop time of 0.896315 on 1 procs for 741 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 = -521.33606581 -521.338220847 -521.338220847 Force two-norm initial, final = 0.834237 4.01967e-05 Force max component initial, final = 0.762085 2.18177e-05 Final line search alpha, max atom move = 1 2.18177e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74386 | 0.74386 | 0.74386 | 0.0 | 82.99 Neigh | 0.056186 | 0.056186 | 0.056186 | 0.0 | 6.27 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.86 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.08 Other | | 0.06977 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 110 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 : 318422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318422 -521.29635 -521.29635 525.51604 390.16198 237.10248 949.28366 -521.29635 0 318500 -521.29801 -521.29801 -3.4318884 -2.3936899 -5.6726276 -2.2293477 -521.29801 0 318600 -521.29801 -521.29801 0.44888405 0.42763407 0.44415068 0.47486739 -521.29801 0 318700 -521.29801 -521.29801 -0.0021423612 0.0055888295 -0.0099649353 -0.0020509777 -521.29801 0 318800 -521.29801 -521.29801 0.00060126911 0.0055336976 -0.022101708 0.018371818 -521.29801 0 318900 -521.29801 -521.29801 2.1760755e-05 -4.6684948e-05 4.9242879e-05 6.2724336e-05 -521.29801 0 319000 -521.29801 -521.29801 1.718751e-08 -5.1466081e-08 2.1146832e-08 8.1881779e-08 -521.29801 0 319019 -521.29801 -521.29801 -4.5228609e-08 -6.5182175e-08 -8.3599409e-08 1.3095758e-08 -521.29801 0 Loop time of 0.753215 on 1 procs for 597 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 = -521.296345848 -521.298012758 -521.298012758 Force two-norm initial, final = 0.801398 9.97749e-11 Force max component initial, final = 0.70972 6.25179e-11 Final line search alpha, max atom move = 1 6.25179e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62163 | 0.62163 | 0.62163 | 0.0 | 82.53 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.69 Comm | 0.045109 | 0.045109 | 0.045109 | 0.0 | 5.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.08 Other | | 0.06548 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 319019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319019 -521.26072 -521.26072 435.59399 349.23576 226.80162 730.74458 -521.26072 0 319100 -521.26164 -521.26164 -6.5688033 -1.5620083 -3.039747 -15.104654 -521.26164 0 319200 -521.26165 -521.26165 2.4883013 2.7401176 2.3462666 2.3785197 -521.26165 0 319300 -521.26165 -521.26165 0.9926309 0.88429528 1.1348417 0.95875571 -521.26165 0 319400 -521.26165 -521.26165 0.0031821266 -0.033833214 0.034535055 0.0088445389 -521.26165 0 319500 -521.26165 -521.26165 0.00069893901 0.0006649944 0.00071841136 0.00071341127 -521.26165 0 319526 -521.26165 -521.26165 -0.00014879758 5.8435602e-05 -3.5528638e-05 -0.00046929972 -521.26165 0 Loop time of 0.590122 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 = -521.260723165 -521.261653485 -521.261653485 Force two-norm initial, final = 0.637747 3.55562e-07 Force max component initial, final = 0.546443 3.50941e-07 Final line search alpha, max atom move = 1 3.50941e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48648 | 0.48648 | 0.48648 | 0.0 | 82.44 Neigh | 0.035394 | 0.035394 | 0.035394 | 0.0 | 6.00 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 3.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.04988 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 319526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319526 -521.23194 -521.23194 272.53932 221.47222 120.21445 475.9313 -521.23194 0 319600 -521.23226 -521.23226 2.6348139 3.767156 6.4033161 -2.2660306 -521.23226 0 319700 -521.23226 -521.23226 1.031634 0.69860745 2.5091394 -0.11284479 -521.23226 0 319800 -521.23226 -521.23226 1.1478049 2.350411 -0.12167393 1.2146776 -521.23226 0 319900 -521.23226 -521.23226 1.674227 1.3595912 1.5809154 2.0821743 -521.23226 0 320000 -521.23226 -521.23226 0.4826168 0.17336236 0.65073372 0.62375434 -521.23226 0 320100 -521.23226 -521.23226 0.067247517 -0.030382208 0.09514039 0.13698437 -521.23226 0 320200 -521.23226 -521.23226 0.0916193 -0.084614668 -0.054381013 0.41385358 -521.23226 0 320300 -521.23226 -521.23226 0.0016465706 0.004401076 -0.011491208 0.012029844 -521.23226 0 320400 -521.23226 -521.23226 0.0001393254 0.00018738523 0.00011067994 0.00011991102 -521.23226 0 320500 -521.23226 -521.23226 -9.8130187e-08 -1.4833121e-07 -8.9167878e-08 -5.6891472e-08 -521.23226 0 320511 -521.23226 -521.23226 8.0346113e-08 8.3145449e-08 7.0002007e-08 8.7890883e-08 -521.23226 0 Loop time of 1.23743 on 1 procs for 985 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 = -521.231935747 -521.232259453 -521.232259453 Force two-norm initial, final = 0.406695 1.09629e-10 Force max component initial, final = 0.355955 6.57345e-11 Final line search alpha, max atom move = 1 6.57345e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 85.94 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 1.82 Comm | 0.045425 | 0.045425 | 0.045425 | 0.0 | 3.67 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.08 Other | | 0.1049 | | | 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: 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 = 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 : 320511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320511 -521.21183 -521.21183 124.01028 101.62116 -30.168864 300.57854 -521.21183 0 320600 -521.21191 -521.21191 3.4298028 -0.30907246 6.7126087 3.8858723 -521.21191 0 320700 -521.21191 -521.21191 2.0720383 5.2137988 0.66386703 0.33844896 -521.21191 0 320800 -521.21191 -521.21191 0.56283584 -0.21219685 0.95016424 0.95054013 -521.21191 0 320900 -521.21191 -521.21191 -0.0081121511 -0.017531783 0.021142869 -0.027947539 -521.21191 0 321000 -521.21191 -521.21191 3.0083301e-05 3.2190177e-05 3.0956356e-05 2.7103369e-05 -521.21191 0 321059 -521.21191 -521.21191 -1.3604377e-08 -1.3750985e-08 -1.4122993e-08 -1.2939153e-08 -521.21191 0 Loop time of 0.589145 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 = -521.211829513 -521.21191102 -521.21191102 Force two-norm initial, final = 0.239941 3.08179e-11 Force max component initial, final = 0.22483 1.05648e-11 Final line search alpha, max atom move = 1 1.05648e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 85.87 Neigh | 0.014809 | 0.014809 | 0.014809 | 0.0 | 2.51 Comm | 0.016663 | 0.016663 | 0.016663 | 0.0 | 2.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.05118 | | | 8.69 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: 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 = 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 : 321059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321059 -521.20163 -521.20163 54.401571 82.717596 -136.69696 217.18408 -521.20163 0 321100 -521.20175 -521.20175 -1.171388 -0.96683678 -0.87179209 -1.6755352 -521.20175 0 321200 -521.20175 -521.20175 -0.19118428 -0.23797822 -0.17331987 -0.16225476 -521.20175 0 321300 -521.20175 -521.20175 -0.023887338 -0.027543031 -0.029473502 -0.014645481 -521.20175 0 321400 -521.20175 -521.20175 -0.0021432709 -0.0082327872 0.023955877 -0.022152903 -521.20175 0 321471 -521.20175 -521.20175 2.8650109e-05 0.00014287292 0.00042983865 -0.00048676124 -521.20175 0 Loop time of 0.680823 on 1 procs for 412 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 = -521.201634932 -521.201748876 -521.201748876 Force two-norm initial, final = 0.20793 5.81404e-07 Force max component initial, final = 0.162459 3.64089e-07 Final line search alpha, max atom move = 1 3.64089e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56561 | 0.56561 | 0.56561 | 0.0 | 83.08 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 2.52 Comm | 0.044266 | 0.044266 | 0.044266 | 0.0 | 6.50 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.06 Other | | 0.05332 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 321471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321471 -521.20092 -521.20092 43.113422 139.09318 -154.84783 145.09492 -521.20092 0 321500 -521.20118 -521.20118 11.360566 14.071396 18.009466 2.000835 -521.20118 0 321600 -521.20118 -521.20118 0.25665324 -0.023960721 0.4963798 0.29754065 -521.20118 0 321700 -521.20118 -521.20118 0.25915408 0.10661422 0.30382709 0.36702094 -521.20118 0 321800 -521.20118 -521.20118 0.17342013 0.17475538 -0.010418304 0.35592331 -521.20118 0 321900 -521.20118 -521.20118 -0.053975298 -0.12613683 -0.015937953 -0.019851109 -521.20118 0 322000 -521.20118 -521.20118 4.0238224e-05 -1.7398715e-05 4.4595235e-05 9.3518154e-05 -521.20118 0 322100 -521.20118 -521.20118 1.53232e-08 1.526219e-08 4.1434355e-09 2.6563975e-08 -521.20118 0 322123 -521.20118 -521.20118 -1.0555448e-07 -1.2945175e-07 -7.4942689e-08 -1.1226901e-07 -521.20118 0 Loop time of 0.681024 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 = -521.200916403 -521.201176583 -521.201176583 Force two-norm initial, final = 0.205122 1.46895e-10 Force max component initial, final = 0.115831 9.68297e-11 Final line search alpha, max atom move = 1 9.68297e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5976 | 0.5976 | 0.5976 | 0.0 | 87.75 Neigh | 0.00474 | 0.00474 | 0.00474 | 0.0 | 0.70 Comm | 0.019139 | 0.019139 | 0.019139 | 0.0 | 2.81 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05877 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 322123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322123 -521.2071 -521.2071 14.866533 156.79805 -109.96131 -2.2371386 -521.2071 0 322200 -521.20762 -521.20762 10.957471 0.66998133 17.085816 15.116616 -521.20762 0 322300 -521.20763 -521.20763 1.8970961 1.8667762 2.0574056 1.7671065 -521.20763 0 322388 -521.20763 -521.20763 0.014994117 0.11944772 -0.13647635 0.062010987 -521.20763 0 Loop time of 0.569459 on 1 procs for 265 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 = -521.207097731 -521.207625182 -521.207625182 Force two-norm initial, final = 0.175752 0.000207597 Force max component initial, final = 0.117288 0.000102086 Final line search alpha, max atom move = 1 0.000102086 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51816 | 0.51816 | 0.51816 | 0.0 | 90.99 Neigh | 0.0025434 | 0.0025434 | 0.0025434 | 0.0 | 0.45 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 2.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.05 Other | | 0.03607 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 322388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322388 -521.2168 -521.2168 -73.006547 74.014807 -58.474153 -234.5603 -521.2168 0 322400 -521.21771 -521.21771 -55.584445 -35.64486 -45.417555 -85.69092 -521.21771 0 322500 -521.21785 -521.21785 -1.1069347 -1.2020533 -1.2678961 -0.8508546 -521.21785 0 322600 -521.21785 -521.21785 1.3318346 2.4916409 -1.376034 2.8798969 -521.21785 0 322700 -521.21785 -521.21785 -0.035116872 -0.067139103 0.021960734 -0.060172247 -521.21785 0 322800 -521.21785 -521.21785 0.0038844977 0.0069664574 0.0029797304 0.0017073054 -521.21785 0 322900 -521.21785 -521.21785 1.1578042e-05 3.7665949e-07 3.3046246e-05 1.311221e-06 -521.21785 0 323000 -521.21785 -521.21785 5.9776967e-08 5.4133727e-08 2.7666478e-08 9.7530695e-08 -521.21785 0 323007 -521.21785 -521.21785 -9.9069677e-09 -1.3498799e-08 -4.5390146e-09 -1.1683089e-08 -521.21785 0 Loop time of 1.34078 on 1 procs for 619 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.216799533 -521.2178501 -521.2178501 Force two-norm initial, final = 0.22756 1.64669e-11 Force max component initial, final = 0.175446 1.00953e-11 Final line search alpha, max atom move = 1 1.00953e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 85.78 Neigh | 0.064615 | 0.064615 | 0.064615 | 0.0 | 4.82 Comm | 0.020668 | 0.020668 | 0.020668 | 0.0 | 1.54 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.1045 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 323007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323007 -521.22776 -521.22776 -173.93221 -26.749165 -20.633227 -474.41423 -521.22776 0 323100 -521.22952 -521.22952 -2.7908985 -2.5234066 -2.3070103 -3.5422786 -521.22952 0 323200 -521.22953 -521.22953 -0.7786434 -2.9396793 -2.0323153 2.6360644 -521.22953 0 323300 -521.22953 -521.22953 -0.1524192 -0.46485057 0.79022209 -0.78262911 -521.22953 0 323400 -521.22954 -521.22954 0.21323973 0.2135041 0.22139056 0.20482453 -521.22954 0 323500 -521.22954 -521.22954 -0.0007152907 0.0024638459 0.0003769412 -0.0049866592 -521.22954 0 323600 -521.22954 -521.22954 -0.00060447441 0.0014800068 -0.0024369237 -0.0008565064 -521.22954 0 323697 -521.22954 -521.22954 0.0021825361 0.0021461704 0.0021982743 0.0022031634 -521.22954 0 Loop time of 1.16765 on 1 procs for 690 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 = -521.227760125 -521.229535032 -521.229535032 Force two-norm initial, final = 0.385456 2.84961e-06 Force max component initial, final = 0.354811 1.64784e-06 Final line search alpha, max atom move = 1 1.64784e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9965 | 0.9965 | 0.9965 | 0.0 | 85.34 Neigh | 0.045241 | 0.045241 | 0.045241 | 0.0 | 3.87 Comm | 0.033848 | 0.033848 | 0.033848 | 0.0 | 2.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.09124 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 323697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323697 -521.23954 -521.23954 -203.57652 -12.56139 25.352088 -623.52027 -521.23954 0 323700 -521.23962 -521.23962 252.03945 100.56631 72.209191 583.34284 -521.23962 0 323800 -521.24179 -521.24179 -0.96191913 -0.72187086 -3.2880181 1.1241315 -521.24179 0 323900 -521.24179 -521.24179 -0.78158668 -1.6857672 0.56002037 -1.2190132 -521.24179 0 324000 -521.24179 -521.24179 -0.15513819 0.2204218 -0.23314526 -0.45269111 -521.24179 0 324100 -521.24179 -521.24179 -0.10359864 -0.22986959 -0.5644466 0.48352027 -521.24179 0 324200 -521.24179 -521.24179 -0.0016086515 -0.0017549252 -0.0012862603 -0.0017847689 -521.24179 0 324300 -521.24179 -521.24179 1.1852829e-06 1.202342e-06 1.2940762e-06 1.0594306e-06 -521.24179 0 324332 -521.24179 -521.24179 -1.9236766e-09 -5.7070995e-08 2.2518137e-08 2.8781828e-08 -521.24179 0 Loop time of 1.552 on 1 procs for 635 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 = -521.239535154 -521.241789613 -521.241789613 Force two-norm initial, final = 0.492726 6.7259e-11 Force max component initial, final = 0.46624 4.26634e-11 Final line search alpha, max atom move = 1 4.26634e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 83.75 Neigh | 0.062882 | 0.062882 | 0.062882 | 0.0 | 4.05 Comm | 0.047604 | 0.047604 | 0.047604 | 0.0 | 3.07 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.05 Other | | 0.1408 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 324332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324332 -521.25199 -521.25199 -137.70107 125.47136 84.447849 -623.02243 -521.25199 0 324400 -521.25399 -521.25399 40.86958 80.965535 88.485697 -46.842491 -521.25399 0 324500 -521.25406 -521.25406 -1.4769868 -2.1004951 -2.2204154 -0.11005002 -521.25406 0 324600 -521.25406 -521.25406 0.016442115 0.10019087 -0.019414476 -0.031450051 -521.25406 0 324626 -521.25406 -521.25406 0.048754809 0.035295686 0.038426172 0.072542569 -521.25406 0 Loop time of 0.80895 on 1 procs for 294 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 = -521.251985362 -521.254063927 -521.254063927 Force two-norm initial, final = 0.501974 7.28354e-05 Force max component initial, final = 0.465765 5.42392e-05 Final line search alpha, max atom move = 1 5.42392e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57675 | 0.57675 | 0.57675 | 0.0 | 71.30 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 17.80 Comm | 0.029586 | 0.029586 | 0.029586 | 0.0 | 3.66 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.04 Other | | 0.05821 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 324626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324626 -521.26378 -521.26378 -30.426098 272.60473 130.73837 -494.62139 -521.26378 0 324700 -521.26508 -521.26508 -69.414603 -113.14265 -14.966039 -80.135118 -521.26508 0 324800 -521.26517 -521.26517 -0.29843012 -0.60181977 -0.48803043 0.19455983 -521.26517 0 324900 -521.26517 -521.26517 -0.018697564 -0.044046165 0.0088613815 -0.020907908 -521.26517 0 325000 -521.26517 -521.26517 -0.0011462296 -0.0026236227 -0.00042276343 -0.00039230272 -521.26517 0 325100 -521.26517 -521.26517 1.7202474e-06 1.7769827e-06 1.6737815e-06 1.7099781e-06 -521.26517 0 325200 -521.26517 -521.26517 -2.6527151e-08 -3.5523834e-08 1.924224e-09 -4.5981843e-08 -521.26517 0 325201 -521.26517 -521.26517 1.0271818e-07 9.6519607e-08 1.358621e-07 7.5772828e-08 -521.26517 0 Loop time of 1.17963 on 1 procs for 575 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 = -521.263784653 -521.265166921 -521.265166921 Force two-norm initial, final = 0.450392 1.49809e-10 Force max component initial, final = 0.3697 1.01531e-10 Final line search alpha, max atom move = 1 1.01531e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96166 | 0.96166 | 0.96166 | 0.0 | 81.52 Neigh | 0.096035 | 0.096035 | 0.096035 | 0.0 | 8.14 Comm | 0.04185 | 0.04185 | 0.04185 | 0.0 | 3.55 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.07931 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 325201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325201 -521.27345 -521.27345 52.931127 341.82398 142.60653 -325.63713 -521.27345 0 325300 -521.27406 -521.27406 26.599687 39.78325 28.891352 11.12446 -521.27406 0 325400 -521.27407 -521.27407 2.4429117 5.2348449 0.55589663 1.5379936 -521.27407 0 325500 -521.27407 -521.27407 0.45789652 0.33787141 0.5510337 0.48478445 -521.27407 0 325600 -521.27407 -521.27407 -0.31600818 -0.11742469 -1.2182343 0.38763448 -521.27407 0 325700 -521.27407 -521.27407 8.1247292e-05 -0.00042365785 0.0011371762 -0.0004697765 -521.27407 0 325800 -521.27407 -521.27407 -0.00017264078 -8.6081433e-05 -0.0002167507 -0.00021509021 -521.27407 0 325900 -521.27407 -521.27407 2.6637803e-07 6.8218796e-07 -2.358303e-07 3.5277643e-07 -521.27407 0 326000 -521.27407 -521.27407 -7.3406987e-08 -7.8644591e-08 -1.0664318e-07 -3.4933194e-08 -521.27407 0 326100 -521.27407 -521.27407 -2.4981198e-08 -5.6310539e-08 3.9299362e-08 -5.7932415e-08 -521.27407 0 326200 -521.27407 -521.27407 1.6908133e-09 -2.0809851e-08 -3.9037511e-09 2.9786042e-08 -521.27407 0 326225 -521.27407 -521.27407 2.294889e-09 1.5482849e-09 2.6607798e-11 5.3097743e-09 -521.27407 0 Loop time of 2.20333 on 1 procs for 1024 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 = -521.273447815 -521.274068428 -521.274068428 Force two-norm initial, final = 0.377687 5.35365e-12 Force max component initial, final = 0.255458 3.96872e-12 Final line search alpha, max atom move = 1 3.96872e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8087 | 1.8087 | 1.8087 | 0.0 | 82.09 Neigh | 0.10615 | 0.10615 | 0.10615 | 0.0 | 4.82 Comm | 0.063249 | 0.063249 | 0.063249 | 0.0 | 2.87 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.05 Other | | 0.2238 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326225 -521.28173 -521.28173 63.53543 251.73287 119.56976 -180.69634 -521.28173 0 326300 -521.28186 -521.28186 -1.4711075 -0.36973644 0.0014815332 -4.0450676 -521.28186 0 326400 -521.28186 -521.28186 0.51285789 -0.25837908 0.96790902 0.82904374 -521.28186 0 326500 -521.28186 -521.28186 0.0007376946 -0.002752246 0.00086179403 0.0041035357 -521.28186 0 326600 -521.28186 -521.28186 -1.2723075e-06 -8.1576123e-06 -5.5616096e-06 9.9022993e-06 -521.28186 0 326637 -521.28186 -521.28186 2.3682798e-07 4.2703788e-07 -2.9322874e-07 5.766748e-07 -521.28186 0 Loop time of 0.936935 on 1 procs for 412 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.281727519 -521.281861848 -521.281861848 Force two-norm initial, final = 0.250711 5.91476e-10 Force max component initial, final = 0.188115 4.30979e-10 Final line search alpha, max atom move = 1 4.30979e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83298 | 0.83298 | 0.83298 | 0.0 | 88.90 Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 2.21 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 1.40 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.0695 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 326637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326637 -521.29134 -521.29134 -0.4067896 -38.811878 86.029102 -48.437593 -521.29134 0 326700 -521.29137 -521.29137 -0.48910211 -0.32928354 -0.71478478 -0.42323801 -521.29137 0 326800 -521.29137 -521.29137 -0.18518752 -0.10809802 -0.049168398 -0.39829615 -521.29137 0 326900 -521.29137 -521.29137 -0.1096721 -0.068979486 -0.009996307 -0.2500405 -521.29137 0 327000 -521.29137 -521.29137 -0.0015835598 0.034366416 0.15075903 -0.18987612 -521.29137 0 327100 -521.29137 -521.29137 -9.1583978e-05 -0.0003737289 0.00019819287 -9.9215896e-05 -521.29137 0 327200 -521.29137 -521.29137 8.8583389e-08 2.3549809e-08 2.0297914e-07 3.9221219e-08 -521.29137 0 327226 -521.29137 -521.29137 4.9796456e-09 1.5971005e-08 -6.7162482e-09 5.6841796e-09 -521.29137 0 Loop time of 0.817355 on 1 procs for 589 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 = -521.291344541 -521.291371085 -521.291371085 Force two-norm initial, final = 0.0825496 2.14822e-11 Force max component initial, final = 0.0642864 1.19348e-11 Final line search alpha, max atom move = 1 1.19348e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72044 | 0.72044 | 0.72044 | 0.0 | 88.14 Neigh | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.11 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 2.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.06258 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 327226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327226 -521.30315 -521.30315 -43.178525 -340.1916 70.123525 140.5325 -521.30315 0 327300 -521.30349 -521.30349 4.5226944 11.844104 10.280823 -8.5568441 -521.30349 0 327400 -521.30349 -521.30349 0.36184523 -1.1710025 1.3589574 0.89758075 -521.30349 0 327500 -521.30349 -521.30349 0.3503475 0.50173447 0.35732949 0.19197854 -521.30349 0 327600 -521.30349 -521.30349 0.018126796 -0.18838242 0.8371606 -0.5943978 -521.30349 0 327700 -521.30349 -521.30349 -6.0607896e-05 1.4517643e-06 -0.00024273075 5.9455299e-05 -521.30349 0 327800 -521.30349 -521.30349 -2.9091365e-08 -4.8704814e-08 -1.9993411e-08 -1.8575872e-08 -521.30349 0 327848 -521.30349 -521.30349 -1.1969452e-09 -1.4552035e-08 1.1906163e-08 -9.4496395e-10 -521.30349 0 Loop time of 0.972329 on 1 procs for 622 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 = -521.303147501 -521.303492109 -521.303492109 Force two-norm initial, final = 0.289632 2.10633e-11 Force max component initial, final = 0.254214 1.08758e-11 Final line search alpha, max atom move = 1 1.08758e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8428 | 0.8428 | 0.8428 | 0.0 | 86.68 Neigh | 0.041162 | 0.041162 | 0.041162 | 0.0 | 4.23 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 2.01 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.06 Other | | 0.06811 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 327848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327848 -521.31395 -521.31395 35.95447 -378.31886 72.563117 413.61916 -521.31395 0 327900 -521.3151 -521.3151 -49.959761 -73.693838 -76.87042 0.68497517 -521.3151 0 328000 -521.31514 -521.31514 -0.052097242 -0.80589321 0.74812851 -0.098527024 -521.31514 0 328100 -521.31514 -521.31514 0.035545731 -0.17873346 0.0656401 0.21973056 -521.31514 0 328200 -521.31514 -521.31514 0.0011594962 0.022410919 -0.0046155167 -0.014316914 -521.31514 0 328300 -521.31514 -521.31514 -5.0943133e-07 -5.3457001e-06 4.4855907e-06 -6.6818457e-07 -521.31514 0 328400 -521.31514 -521.31514 2.9922453e-09 -1.4779603e-09 1.228555e-08 -1.8308542e-09 -521.31514 0 328407 -521.31514 -521.31514 6.8592068e-09 -3.7184468e-09 1.1760666e-08 1.2535401e-08 -521.31514 0 Loop time of 0.593182 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.313954977 -521.315139268 -521.315139268 Force two-norm initial, final = 0.443654 1.42471e-11 Force max component initial, final = 0.309095 9.36664e-12 Final line search alpha, max atom move = 1 9.36664e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50535 | 0.50535 | 0.50535 | 0.0 | 85.19 Neigh | 0.021309 | 0.021309 | 0.021309 | 0.0 | 3.59 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 2.85 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.04898 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 328407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328407 -521.31894 -521.31894 182.34206 -203.5652 71.329768 679.26161 -521.31894 0 328500 -521.32126 -521.32126 -8.1294832 -8.2926909 -9.849038 -6.2467206 -521.32126 0 328600 -521.32127 -521.32127 -0.37370376 -0.41735746 -0.32132104 -0.38243277 -521.32127 0 328700 -521.32127 -521.32127 -0.054858019 -0.15987825 0.096442657 -0.10113846 -521.32127 0 328800 -521.32127 -521.32127 0.0055369242 0.0064007732 0.001106677 0.0091033223 -521.32127 0 328900 -521.32127 -521.32127 0.00027517199 0.000409082 -2.8789449e-05 0.00044522343 -521.32127 0 328957 -521.32127 -521.32127 -3.9365484e-06 -2.0508254e-05 -3.197491e-05 4.0673519e-05 -521.32127 0 Loop time of 0.860458 on 1 procs for 550 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 = -521.318943755 -521.321273688 -521.321273688 Force two-norm initial, final = 0.566835 4.16301e-08 Force max component initial, final = 0.507653 3.03945e-08 Final line search alpha, max atom move = 1 3.03945e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73471 | 0.73471 | 0.73471 | 0.0 | 85.39 Neigh | 0.033685 | 0.033685 | 0.033685 | 0.0 | 3.91 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 2.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.07345 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 328957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328957 -521.31608 -521.31608 264.11451 -82.435727 57.366619 817.41265 -521.31608 0 329000 -521.31911 -521.31911 -9.6660779 -8.3581872 21.036303 -41.67635 -521.31911 0 329100 -521.3192 -521.3192 -0.3287564 -3.169736 -1.5906144 3.7740812 -521.3192 0 329200 -521.3192 -521.3192 -0.12075171 -0.09849472 -0.12365748 -0.14010293 -521.3192 0 329300 -521.3192 -521.3192 -0.22612825 -0.32845049 -0.41706657 0.067132301 -521.3192 0 329400 -521.3192 -521.3192 5.6871014e-06 -8.3406259e-05 5.3249612e-05 4.7217951e-05 -521.3192 0 329401 -521.3192 -521.3192 1.508294e-05 0.00045184856 -0.00019386563 -0.00021273411 -521.3192 0 Loop time of 0.529733 on 1 procs for 444 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 = -521.316076693 -521.319198883 -521.319198883 Force two-norm initial, final = 0.657104 4.38572e-07 Force max component initial, final = 0.61099 3.37831e-07 Final line search alpha, max atom move = 1 3.37831e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42433 | 0.42433 | 0.42433 | 0.0 | 80.10 Neigh | 0.046081 | 0.046081 | 0.046081 | 0.0 | 8.70 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.10 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.04235 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 329401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329401 -521.30628 -521.30628 217.25724 -165.36916 28.595887 788.54498 -521.30628 0 329500 -521.30939 -521.30939 3.9929387 6.6718653 8.2569313 -2.9499805 -521.30939 0 329600 -521.3094 -521.3094 0.67370648 0.47622057 0.32008075 1.2248181 -521.3094 0 329700 -521.3094 -521.3094 0.61585722 0.3625617 0.79987648 0.68513348 -521.3094 0 329800 -521.3094 -521.3094 -0.18341779 -0.14786788 -0.29426179 -0.10812371 -521.3094 0 329900 -521.3094 -521.3094 -0.088152108 0.00703217 -0.29852225 0.027033758 -521.3094 0 330000 -521.3094 -521.3094 -0.042607402 -0.0016795391 -0.16985181 0.043709142 -521.3094 0 330024 -521.3094 -521.3094 -0.045476619 -0.067170208 -0.015645957 -0.053613691 -521.3094 0 Loop time of 0.818423 on 1 procs for 623 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 = -521.306281382 -521.309397124 -521.309397124 Force two-norm initial, final = 0.647204 8.53599e-05 Force max component initial, final = 0.589514 5.02289e-05 Final line search alpha, max atom move = 1 5.02289e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63166 | 0.63166 | 0.63166 | 0.0 | 77.18 Neigh | 0.08342 | 0.08342 | 0.08342 | 0.0 | 10.19 Comm | 0.032958 | 0.032958 | 0.032958 | 0.0 | 4.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.08 Other | | 0.06962 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 330024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330024 -521.29093 -521.29093 122.82369 -290.19943 2.494405 656.17609 -521.29093 0 330100 -521.29354 -521.29354 -4.7695693 -9.8684452 1.368553 -5.8088157 -521.29354 0 330200 -521.29354 -521.29354 0.01642516 -0.092952466 -0.10478292 0.24701087 -521.29354 0 330300 -521.29354 -521.29354 0.012311916 -0.0055547523 0.024290153 0.018200348 -521.29354 0 330400 -521.29354 -521.29354 -0.00058156699 -0.002980183 0.0014985109 -0.00026302882 -521.29354 0 330434 -521.29354 -521.29354 -2.6304068e-06 -2.0834709e-06 -6.775581e-07 -5.1301914e-06 -521.29354 0 Loop time of 0.613711 on 1 procs for 410 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 = -521.290933621 -521.29354263 -521.29354263 Force two-norm initial, final = 0.580913 1.51559e-08 Force max component initial, final = 0.490632 3.83552e-09 Final line search alpha, max atom move = 1 3.83552e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50723 | 0.50723 | 0.50723 | 0.0 | 82.65 Neigh | 0.025581 | 0.025581 | 0.025581 | 0.0 | 4.17 Comm | 0.014659 | 0.014659 | 0.014659 | 0.0 | 2.39 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0083072 | 0.0083072 | 0.0083072 | 0.0 | 1.35 Other | | 0.05784 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 52 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 : 330434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330434 -521.27047 -521.27047 74.667702 -291.56216 -4.2557801 519.82105 -521.27047 0 330500 -521.27251 -521.27251 30.025803 40.194482 42.620765 7.2621613 -521.27251 0 330600 -521.27253 -521.27253 -0.39194448 -0.6884617 1.1548458 -1.6422176 -521.27253 0 330700 -521.27253 -521.27253 -0.015372268 0.010347852 -0.030844325 -0.025620332 -521.27253 0 330800 -521.27253 -521.27253 -2.6962475e-06 -2.6622578e-06 -2.8258704e-06 -2.6006142e-06 -521.27253 0 330846 -521.27253 -521.27253 1.0721812e-07 4.4682032e-08 1.3852038e-07 1.3845194e-07 -521.27253 0 Loop time of 0.80885 on 1 procs for 412 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 = -521.270469435 -521.272529793 -521.272529793 Force two-norm initial, final = 0.490421 1.52367e-10 Force max component initial, final = 0.388724 1.03595e-10 Final line search alpha, max atom move = 1 1.03595e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64458 | 0.64458 | 0.64458 | 0.0 | 79.69 Neigh | 0.078109 | 0.078109 | 0.078109 | 0.0 | 9.66 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 3.79 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.05 Other | | 0.05497 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 78 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 : 330846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330846 -521.24448 -521.24448 92.647206 -187.82149 7.0423373 458.72077 -521.24448 0 330900 -521.2461 -521.2461 -5.3482146 -15.548328 4.179602 -4.6759182 -521.2461 0 331000 -521.24613 -521.24613 2.2445524 2.1659173 2.1178317 2.4499083 -521.24613 0 331100 -521.24613 -521.24613 0.052777582 0.050142591 0.06998362 0.038206535 -521.24613 0 331200 -521.24613 -521.24613 -0.11118497 -0.002088296 -0.42337496 0.091908354 -521.24613 0 331300 -521.24613 -521.24613 0.0011708415 0.0020025742 -0.00010105895 0.0016110094 -521.24613 0 331400 -521.24613 -521.24613 -6.2221894e-05 -0.00029659062 -0.00010325183 0.00021317677 -521.24613 0 331500 -521.24613 -521.24613 2.9417873e-07 7.1386467e-07 2.9094219e-07 -1.2227069e-07 -521.24613 0 331545 -521.24613 -521.24613 3.8496352e-07 7.0383908e-07 4.25204e-07 2.5847468e-08 -521.24613 0 Loop time of 1.12362 on 1 procs for 699 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 = -521.244484973 -521.246129432 -521.246129432 Force two-norm initial, final = 0.414432 6.33943e-10 Force max component initial, final = 0.343066 5.26467e-10 Final line search alpha, max atom move = 1 5.26467e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98008 | 0.98008 | 0.98008 | 0.0 | 87.23 Neigh | 0.032563 | 0.032563 | 0.032563 | 0.0 | 2.90 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 1.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.08822 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 331545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331545 -521.21334 -521.21334 129.37741 -107.08392 11.948743 483.26741 -521.21334 0 331600 -521.21462 -521.21462 18.186856 31.064773 10.833084 12.662711 -521.21462 0 331700 -521.21464 -521.21464 -2.3239683 -3.6577675 -4.4929413 1.1788038 -521.21464 0 331800 -521.21464 -521.21464 -1.7689127 -1.8503173 -0.20327347 -3.2531474 -521.21464 0 331900 -521.21464 -521.21464 -0.16255597 -0.19904744 -0.21973723 -0.068883242 -521.21464 0 331978 -521.21464 -521.21464 0.062440201 0.13125525 0.0068924899 0.049172862 -521.21464 0 Loop time of 0.868932 on 1 procs for 433 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 = -521.213335598 -521.21463944 -521.21463944 Force two-norm initial, final = 0.403661 0.000107327 Force max component initial, final = 0.361458 9.81857e-05 Final line search alpha, max atom move = 1 9.81857e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74366 | 0.74366 | 0.74366 | 0.0 | 85.58 Neigh | 0.015921 | 0.015921 | 0.015921 | 0.0 | 1.83 Comm | 0.051133 | 0.051133 | 0.051133 | 0.0 | 5.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.05 Other | | 0.0577 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 331978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331978 -521.17945 -521.17945 156.82735 -82.933403 3.4808436 549.93461 -521.17945 0 332000 -521.18035 -521.18035 -6.787462 -4.5277265 4.8384866 -20.673146 -521.18035 0 332100 -521.18045 -521.18045 -0.75875566 0.72072776 2.3817397 -5.3787345 -521.18045 0 332200 -521.18045 -521.18045 -1.1426656 -1.0993731 -1.1112192 -1.2174046 -521.18045 0 332300 -521.18045 -521.18045 0.0017562514 0.00060609429 0.016574058 -0.011911399 -521.18045 0 332400 -521.18045 -521.18045 -5.0898726e-05 -0.00067199609 0.00027885291 0.000240447 -521.18045 0 332500 -521.18045 -521.18045 -2.7022727e-06 -3.6149571e-08 -4.1034771e-06 -3.9671914e-06 -521.18045 0 332551 -521.18045 -521.18045 3.6487099e-08 3.3099475e-08 3.4201354e-08 4.2160466e-08 -521.18045 0 Loop time of 0.633254 on 1 procs for 573 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 = -521.179453886 -521.180446763 -521.180446763 Force two-norm initial, final = 0.435878 5.10305e-11 Force max component initial, final = 0.411361 3.15349e-11 Final line search alpha, max atom move = 1 3.15349e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53302 | 0.53302 | 0.53302 | 0.0 | 84.17 Neigh | 0.028445 | 0.028445 | 0.028445 | 0.0 | 4.49 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.97 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05231 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 332551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332551 -521.14721 -521.14721 191.59405 -36.064141 1.3315644 609.51474 -521.14721 0 332600 -521.14793 -521.14793 -35.760891 -46.837522 -47.070958 -13.374192 -521.14793 0 332700 -521.14794 -521.14794 -0.59935704 -0.58438508 -0.66228675 -0.55139929 -521.14794 0 332800 -521.14794 -521.14794 0.22957854 0.29798505 0.69827968 -0.30752912 -521.14794 0 332900 -521.14795 -521.14795 0.070340506 0.24050561 0.21429954 -0.24378363 -521.14795 0 333000 -521.14795 -521.14795 -0.020945014 -0.091272301 -0.065229692 0.09366695 -521.14795 0 333100 -521.14795 -521.14795 0.0016285583 -0.028094425 0.049803715 -0.016823615 -521.14795 0 333121 -521.14795 -521.14795 0.016221249 -0.070220371 0.04985969 0.069024429 -521.14795 0 Loop time of 0.751347 on 1 procs for 570 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 = -521.147209321 -521.147945047 -521.147945047 Force two-norm initial, final = 0.46739 9.92554e-05 Force max component initial, final = 0.455975 5.25386e-05 Final line search alpha, max atom move = 1 5.25386e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62801 | 0.62801 | 0.62801 | 0.0 | 83.58 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 4.99 Comm | 0.01937 | 0.01937 | 0.01937 | 0.0 | 2.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.08 Other | | 0.06579 | | | 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: 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 = 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 : 333121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333121 -521.12202 -521.12202 263.6842 121.8123 22.718785 646.52151 -521.12202 0 333200 -521.12257 -521.12257 -15.803252 15.819523 -38.597593 -24.631685 -521.12257 0 333300 -521.12258 -521.12258 -0.071797482 -0.042586181 -0.10170644 -0.071099824 -521.12258 0 333400 -521.12258 -521.12258 -0.0053647247 -0.0054328871 -0.0085978882 -0.002063399 -521.12258 0 333500 -521.12258 -521.12258 -2.7397642e-07 -3.7644126e-05 2.6288564e-05 1.0533633e-05 -521.12258 0 333575 -521.12258 -521.12258 -4.9550313e-09 -4.8089317e-09 -1.8915042e-09 -8.1646579e-09 -521.12258 0 Loop time of 0.779231 on 1 procs for 454 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 = -521.122015452 -521.12257864 -521.12257864 Force two-norm initial, final = 0.498078 1.60758e-11 Force max component initial, final = 0.48371 6.10827e-12 Final line search alpha, max atom move = 1 6.10827e-12 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 79.11 Neigh | 0.047924 | 0.047924 | 0.047924 | 0.0 | 6.15 Comm | 0.014529 | 0.014529 | 0.014529 | 0.0 | 1.86 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.06 Other | | 0.09976 | | | 12.80 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: 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 = 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 : 333575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333575 -521.10863 -521.10863 358.03687 372.45599 53.874785 647.77985 -521.10863 0 333600 -521.10902 -521.10902 -294.19753 -378.39138 -326.33833 -177.86289 -521.10902 0 333700 -521.10907 -521.10907 -0.50532079 -0.39390809 -0.65777869 -0.46427558 -521.10907 0 333793 -521.10907 -521.10907 0.0012171304 -0.023180831 0.01374136 0.013090862 -521.10907 0 Loop time of 0.460573 on 1 procs for 218 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 = -521.108630417 -521.109072538 -521.109072538 Force two-norm initial, final = 0.563465 4.63221e-05 Force max component initial, final = 0.484709 1.73465e-05 Final line search alpha, max atom move = 1 1.73465e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37932 | 0.37932 | 0.37932 | 0.0 | 82.36 Neigh | 0.022759 | 0.022759 | 0.022759 | 0.0 | 4.94 Comm | 0.0082445 | 0.0082445 | 0.0082445 | 0.0 | 1.79 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.05 Other | | 0.04997 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 333793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333793 -521.10863 -521.10863 387.93025 557.99913 55.309809 550.48181 -521.10863 0 333800 -521.10879 -521.10879 -50.864936 -70.147896 -40.393784 -42.05313 -521.10879 0 333900 -521.10891 -521.10891 -0.16305362 0.3623273 -2.9521807 2.1006926 -521.10891 0 334000 -521.10891 -521.10891 -0.97047086 0.062101273 -0.49465588 -2.478858 -521.10891 0 334100 -521.10891 -521.10891 0.27404371 0.28353647 0.17220103 0.36639364 -521.10891 0 334200 -521.10891 -521.10891 0.044588133 -0.15233641 0.13281215 0.15328867 -521.10891 0 334300 -521.10891 -521.10891 0.01957517 -0.0056376142 0.0041475266 0.060215598 -521.10891 0 334400 -521.10891 -521.10891 4.9954789e-05 0.00066560874 0.0023059416 -0.002821686 -521.10891 0 334445 -521.10891 -521.10891 -1.318467e-05 5.1586436e-05 0.00086138811 -0.00095252856 -521.10891 0 Loop time of 0.911815 on 1 procs for 652 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 = -521.108627265 -521.108908327 -521.108908327 Force two-norm initial, final = 0.589772 1.11025e-06 Force max component initial, final = 0.417586 7.12855e-07 Final line search alpha, max atom move = 1 7.12855e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79425 | 0.79425 | 0.79425 | 0.0 | 87.11 Neigh | 0.031826 | 0.031826 | 0.031826 | 0.0 | 3.49 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.55 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.06168 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 334445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334445 -521.11917 -521.11917 276.44413 533.45822 2.9726394 292.90153 -521.11917 0 334500 -521.11934 -521.11934 1.6621828 1.7082408 2.18587 1.0924374 -521.11934 0 334600 -521.11934 -521.11934 0.23471074 0.20275323 0.30927931 0.19209969 -521.11934 0 334700 -521.11934 -521.11934 0.26141867 -0.012788162 0.35619156 0.44085261 -521.11934 0 334800 -521.11934 -521.11934 0.24448382 0.32450114 0.48788458 -0.078934275 -521.11934 0 334900 -521.11934 -521.11934 0.08242538 -0.057150716 0.14299372 0.16143314 -521.11934 0 335000 -521.11934 -521.11934 0.08314167 0.096976532 0.25016722 -0.097718745 -521.11934 0 335100 -521.11934 -521.11934 0.010830452 0.062126185 -0.063427037 0.033792206 -521.11934 0 335200 -521.11934 -521.11934 0.00010715419 8.2984811e-05 -0.00038214981 0.00062062757 -521.11934 0 335300 -521.11934 -521.11934 3.2304207e-08 9.3064674e-08 -2.8364619e-07 2.8749414e-07 -521.11934 0 335400 -521.11934 -521.11934 2.4716788e-08 -1.2773577e-08 4.2853421e-08 4.407052e-08 -521.11934 0 335430 -521.11934 -521.11934 1.4817163e-08 -1.9570927e-08 2.4101148e-08 3.9921269e-08 -521.11934 0 Loop time of 1.38692 on 1 procs for 985 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 = -521.11917169 -521.119342835 -521.119342835 Force two-norm initial, final = 0.458679 3.95527e-11 Force max component initial, final = 0.399271 2.98806e-11 Final line search alpha, max atom move = 1 2.98806e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 85.83 Neigh | 0.026494 | 0.026494 | 0.026494 | 0.0 | 1.91 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 2.93 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.07 Other | | 0.1282 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 335430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335430 -521.13534 -521.13534 50.320114 329.38791 -87.87483 -90.55274 -521.13534 0 335500 -521.13581 -521.13581 -0.5927477 -3.353565 -4.339963 5.9152849 -521.13581 0 335600 -521.13582 -521.13582 -0.19866416 -0.059716528 -0.44484372 -0.091432236 -521.13582 0 335700 -521.13582 -521.13582 0.18631453 0.82839523 -0.058087907 -0.21136373 -521.13582 0 335800 -521.13582 -521.13582 0.014424989 0.014776869 0.01423236 0.014265739 -521.13582 0 335900 -521.13582 -521.13582 -1.0221983e-08 1.1760859e-08 -2.8184382e-08 -1.4242426e-08 -521.13582 0 335951 -521.13582 -521.13582 -2.6229457e-08 -1.5866497e-08 -1.3487523e-07 7.2053354e-08 -521.13582 0 Loop time of 0.573215 on 1 procs for 521 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 = -521.135338839 -521.135817805 -521.135817805 Force two-norm initial, final = 0.27968 1.21744e-10 Force max component initial, final = 0.246549 1.00957e-10 Final line search alpha, max atom move = 1 1.00957e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48503 | 0.48503 | 0.48503 | 0.0 | 84.62 Neigh | 0.024872 | 0.024872 | 0.024872 | 0.0 | 4.34 Comm | 0.016457 | 0.016457 | 0.016457 | 0.0 | 2.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04626 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 335951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335951 -521.15412 -521.15412 -186.83784 111.86162 -177.53397 -494.84117 -521.15412 0 336000 -521.15545 -521.15545 86.617142 142.42171 108.58799 8.8417228 -521.15545 0 336100 -521.15552 -521.15552 -1.1498456 0.76128404 2.2263888 -6.4372096 -521.15552 0 336200 -521.15552 -521.15552 0.34413025 0.4359126 0.33539372 0.26108443 -521.15552 0 336300 -521.15552 -521.15552 0.00015949723 0.00024481592 -8.4786978e-05 0.00031846275 -521.15552 0 336400 -521.15552 -521.15552 2.5985131e-07 2.8107675e-07 2.8693836e-07 2.115388e-07 -521.15552 0 336459 -521.15552 -521.15552 1.7206239e-08 4.4595796e-09 4.333152e-09 4.2825985e-08 -521.15552 0 Loop time of 0.928717 on 1 procs for 508 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 = -521.154117 -521.155518693 -521.155518693 Force two-norm initial, final = 0.42547 3.42188e-11 Force max component initial, final = 0.370378 3.20556e-11 Final line search alpha, max atom move = 1 3.20556e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 85.09 Neigh | 0.051466 | 0.051466 | 0.051466 | 0.0 | 5.54 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 4.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.04736 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 336459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336459 -521.17609 -521.17609 -336.6746 28.603748 -222.9453 -815.68225 -521.17609 0 336500 -521.17848 -521.17848 -28.156838 -10.371739 -15.964543 -58.134233 -521.17848 0 336600 -521.17869 -521.17869 -12.350047 -15.299148 -18.220426 -3.5305654 -521.17869 0 336700 -521.17869 -521.17869 0.2907833 0.34951516 0.2713078 0.25152695 -521.17869 0 336731 -521.17869 -521.17869 0.025438093 0.053488497 0.009441595 0.013384188 -521.17869 0 Loop time of 0.441816 on 1 procs for 272 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 = -521.176089084 -521.178693099 -521.178693099 Force two-norm initial, final = 0.657484 5.58771e-05 Force max component initial, final = 0.61043 4.00171e-05 Final line search alpha, max atom move = 1 4.00171e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30516 | 0.30516 | 0.30516 | 0.0 | 69.07 Neigh | 0.083864 | 0.083864 | 0.083864 | 0.0 | 18.98 Comm | 0.011562 | 0.011562 | 0.011562 | 0.0 | 2.62 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.06 Other | | 0.04093 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 107 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 : 336731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336731 -521.20336 -521.20336 -379.03244 65.607661 -208.60995 -994.09503 -521.20336 0 336800 -521.20683 -521.20683 36.406087 33.571206 -2.9661574 78.613213 -521.20683 0 336900 -521.2069 -521.2069 1.18536 0.4298853 2.3539543 0.77224036 -521.2069 0 337000 -521.20691 -521.20691 1.3281596 1.2500837 1.0634371 1.670958 -521.20691 0 337100 -521.20691 -521.20691 -0.0025343367 0.65791537 0.0070576934 -0.67257607 -521.20691 0 337200 -521.20691 -521.20691 1.3867545 1.2974572 1.4923886 1.3704177 -521.20691 0 337300 -521.20691 -521.20691 0.00018215645 0.0015909496 0.00040401788 -0.0014484981 -521.20691 0 337400 -521.20691 -521.20691 2.9980594e-08 8.3779435e-10 5.8980765e-08 3.0123222e-08 -521.20691 0 337468 -521.20691 -521.20691 2.2353826e-09 4.6364202e-09 -1.6786891e-09 3.7484167e-09 -521.20691 0 Loop time of 1.70958 on 1 procs for 737 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 = -521.203361377 -521.206906375 -521.206906375 Force two-norm initial, final = 0.788331 1.1528e-11 Force max component initial, final = 0.743778 3.46771e-12 Final line search alpha, max atom move = 1 3.46771e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 83.27 Neigh | 0.094524 | 0.094524 | 0.094524 | 0.0 | 5.53 Comm | 0.053009 | 0.053009 | 0.053009 | 0.0 | 3.10 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.05 Other | | 0.1374 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 337468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337468 -521.23604 -521.23604 -361.6494 93.045925 -149.09698 -1028.8971 -521.23604 0 337500 -521.2396 -521.2396 58.018817 19.360945 82.022428 72.673078 -521.2396 0 337600 -521.23999 -521.23999 4.3661334 4.8141895 4.192097 4.0921136 -521.23999 0 337700 -521.24 -521.24 1.6657869 0.76611029 3.3225252 0.90872534 -521.24 0 337800 -521.24 -521.24 0.82060865 -0.043919972 1.5176613 0.98808461 -521.24 0 337900 -521.24 -521.24 -0.20882482 -0.28175183 0.034636937 -0.37935957 -521.24 0 338000 -521.24 -521.24 -0.028904374 -0.064232609 0.018133402 -0.040613915 -521.24 0 338100 -521.24 -521.24 -0.039748383 -0.1352258 -0.0020961999 0.018076847 -521.24 0 338200 -521.24 -521.24 -0.033579441 -0.049572107 -0.029996619 -0.021169596 -521.24 0 338300 -521.24 -521.24 -2.0018354e-05 -1.8918304e-05 -1.9992327e-05 -2.1144431e-05 -521.24 0 338367 -521.24 -521.24 1.2010693e-07 1.03804e-07 1.3533323e-07 1.2118355e-07 -521.24 0 Loop time of 1.52229 on 1 procs for 899 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 = -521.236041148 -521.240002519 -521.240002519 Force two-norm initial, final = 0.811057 2.37173e-10 Force max component initial, final = 0.769615 1.01202e-10 Final line search alpha, max atom move = 1 1.01202e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 77.46 Neigh | 0.16235 | 0.16235 | 0.16235 | 0.0 | 10.67 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 2.31 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.07 Other | | 0.1443 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 118 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 : 338367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338367 -521.27083 -521.27083 -323.26334 52.107228 -65.657831 -956.23942 -521.27083 0 338400 -521.27439 -521.27439 -436.52944 -456.61776 -286.49638 -566.47417 -521.27439 0 338500 -521.27469 -521.27469 0.010229776 2.9849954 -0.83968959 -2.1146164 -521.27469 0 338600 -521.27469 -521.27469 -0.10622864 1.7751196 -0.25214031 -1.8416653 -521.27469 0 338655 -521.27469 -521.27469 -0.0033280059 0.067126779 -0.010023563 -0.067087234 -521.27469 0 Loop time of 0.410454 on 1 procs for 288 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.270825237 -521.274688018 -521.274688018 Force two-norm initial, final = 0.751993 0.000106914 Force max component initial, final = 0.715084 5.01815e-05 Final line search alpha, max atom move = 1 5.01815e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31636 | 0.31636 | 0.31636 | 0.0 | 77.08 Neigh | 0.051852 | 0.051852 | 0.051852 | 0.0 | 12.63 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 2.70 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.08 Other | | 0.03078 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 338655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338655 -521.30266 -521.30266 -258.42145 20.855732 29.574107 -825.6942 -521.30266 0 338700 -521.30585 -521.30585 40.613958 -113.69432 -129.00473 364.54093 -521.30585 0 338800 -521.30597 -521.30597 -1.1995736 -1.824112 -3.2808799 1.506271 -521.30597 0 338900 -521.30597 -521.30597 -0.48678519 -0.60043447 -0.61978897 -0.24013213 -521.30597 0 339000 -521.30597 -521.30597 -1.2667177 -1.933433 -0.53787051 -1.3288497 -521.30597 0 339100 -521.30597 -521.30597 -0.12508042 0.094450682 -0.22539368 -0.24429826 -521.30597 0 339200 -521.30597 -521.30597 0.006782698 0.047088177 -0.010198726 -0.016541358 -521.30597 0 339231 -521.30597 -521.30597 -0.00035641149 0.0061729459 -0.00066285277 -0.0065793276 -521.30597 0 Loop time of 1.16317 on 1 procs for 576 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 = -521.302658935 -521.305974581 -521.305974581 Force two-norm initial, final = 0.653306 8.42326e-06 Force max component initial, final = 0.617316 4.91951e-06 Final line search alpha, max atom move = 1 4.91951e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93745 | 0.93745 | 0.93745 | 0.0 | 80.59 Neigh | 0.099493 | 0.099493 | 0.099493 | 0.0 | 8.55 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 1.91 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.1032 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 339231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339231 -521.32824 -521.32824 -168.43986 61.635748 131.35458 -698.30992 -521.32824 0 339300 -521.33068 -521.33068 -50.837638 -108.45525 19.260517 -63.318184 -521.33068 0 339400 -521.33071 -521.33071 -1.9744823 -1.0630079 -1.9367961 -2.9236428 -521.33071 0 339500 -521.33071 -521.33071 0.22555963 0.15555696 -0.13112255 0.65224447 -521.33071 0 339600 -521.33071 -521.33071 -0.34472125 -0.24352448 -0.34946979 -0.44116949 -521.33071 0 339700 -521.33071 -521.33071 0.11724732 0.12937004 0.08240554 0.13996637 -521.33071 0 339800 -521.33071 -521.33071 0.010216774 0.022387743 0.012715334 -0.0044527559 -521.33071 0 339900 -521.33071 -521.33071 -0.0017629601 0.027460603 -0.020467949 -0.012281534 -521.33071 0 339963 -521.33071 -521.33071 -0.002651866 -0.0045497414 -0.0012769534 -0.0021289033 -521.33071 0 Loop time of 0.838625 on 1 procs for 732 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 = -521.328236471 -521.330713054 -521.330713054 Force two-norm initial, final = 0.563102 8.03926e-06 Force max component initial, final = 0.521973 3.40006e-06 Final line search alpha, max atom move = 1 3.40006e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71409 | 0.71409 | 0.71409 | 0.0 | 85.15 Neigh | 0.024582 | 0.024582 | 0.024582 | 0.0 | 2.93 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 2.93 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.09 Other | | 0.07444 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 339963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339963 -521.34876 -521.34876 -123.26381 21.155156 216.98249 -607.92907 -521.34876 0 340000 -521.35031 -521.35031 -4.8751768 10.228114 -13.382132 -11.471513 -521.35031 0 340100 -521.35039 -521.35039 -0.78300684 -7.0693926 -5.3383464 10.058718 -521.35039 0 340200 -521.35039 -521.35039 0.4502822 1.0895399 0.8790781 -0.61777137 -521.35039 0 340300 -521.35039 -521.35039 0.28813412 0.23491668 0.28093315 0.34855253 -521.35039 0 340400 -521.35039 -521.35039 -0.071509117 0.0049614137 -0.13894489 -0.08054388 -521.35039 0 340479 -521.35039 -521.35039 -0.047917311 -0.041258349 -0.056569517 -0.045924068 -521.35039 0 Loop time of 1.17913 on 1 procs for 516 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.348764963 -521.350394968 -521.350394968 Force two-norm initial, final = 0.502565 6.28653e-05 Force max component initial, final = 0.454337 4.22669e-05 Final line search alpha, max atom move = 1 4.22669e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93141 | 0.93141 | 0.93141 | 0.0 | 78.99 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 9.39 Comm | 0.031292 | 0.031292 | 0.031292 | 0.0 | 2.65 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.05 Other | | 0.105 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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 = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340479 -521.36872 -521.36872 -159.42271 -224.78909 265.43733 -518.91638 -521.36872 0 340500 -521.36946 -521.36946 10.407253 -16.672052 32.739392 15.154418 -521.36946 0 340600 -521.36961 -521.36961 6.3060924 3.0594685 6.7747212 9.0840874 -521.36961 0 340700 -521.36962 -521.36962 1.3289375 0.29546034 2.7014557 0.98989647 -521.36962 0 340800 -521.36962 -521.36962 0.54362228 -0.26780754 0.5512894 1.347385 -521.36962 0 340900 -521.36962 -521.36962 0.2565133 0.20495158 0.26967882 0.29490951 -521.36962 0 341000 -521.36962 -521.36962 0.19786007 0.54618726 0.021180471 0.026212488 -521.36962 0 341100 -521.36962 -521.36962 0.29405571 0.18138042 0.48053044 0.22025628 -521.36962 0 341200 -521.36962 -521.36962 -0.030551742 -0.044786342 -0.0035096819 -0.043359202 -521.36962 0 341300 -521.36962 -521.36962 0.00029887645 0.0003298077 0.00023225026 0.0003345714 -521.36962 0 341400 -521.36962 -521.36962 1.4178109e-07 6.7975394e-08 -1.8826063e-07 5.4562852e-07 -521.36962 0 341451 -521.36962 -521.36962 2.9871981e-08 3.0192657e-08 3.1792819e-08 2.7630467e-08 -521.36962 0 Loop time of 1.80278 on 1 procs for 972 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 = -521.368716314 -521.36961714 -521.36961714 Force two-norm initial, final = 0.476612 4.30415e-11 Force max component initial, final = 0.387755 2.37505e-11 Final line search alpha, max atom move = 1 2.37505e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 83.87 Neigh | 0.057173 | 0.057173 | 0.057173 | 0.0 | 3.17 Comm | 0.080321 | 0.080321 | 0.080321 | 0.0 | 4.46 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.06 Other | | 0.1521 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 341451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341451 -521.39065 -521.39065 -215.76997 -546.41643 254.05886 -354.95233 -521.39065 0 341500 -521.39096 -521.39096 -3.4605257 -12.179355 2.6239536 -0.82617538 -521.39096 0 341600 -521.39097 -521.39097 0.52976201 1.1134134 2.2106782 -1.7348056 -521.39097 0 341700 -521.39097 -521.39097 -0.10817758 0.31227658 -0.53768997 -0.099119343 -521.39097 0 341800 -521.39097 -521.39097 -0.00062381352 0.0020356948 -0.0039222468 1.5111399e-05 -521.39097 0 341827 -521.39097 -521.39097 4.6370159e-05 3.3156431e-05 4.5378004e-05 6.0576042e-05 -521.39097 0 Loop time of 0.826897 on 1 procs for 376 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 = -521.390652292 -521.390973807 -521.390973807 Force two-norm initial, final = 0.52479 2.53126e-07 Force max component initial, final = 0.408249 5.41133e-08 Final line search alpha, max atom move = 1 5.41133e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67956 | 0.67956 | 0.67956 | 0.0 | 82.18 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.00 Comm | 0.046965 | 0.046965 | 0.046965 | 0.0 | 5.68 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.08332 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 341827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341827 -521.41254 -521.41254 -185.35483 -659.1281 181.82327 -78.759648 -521.41254 0 341900 -521.41265 -521.41265 6.2050224 5.6990658 5.78521 7.1307912 -521.41265 0 342000 -521.41265 -521.41265 0.33491422 0.37560755 0.30129432 0.32784081 -521.41265 0 342100 -521.41265 -521.41265 0.0041907087 0.0051263202 0.0039219304 0.0035238756 -521.41265 0 342200 -521.41265 -521.41265 2.9629503e-06 2.6627339e-06 2.664254e-06 3.5618628e-06 -521.41265 0 342212 -521.41265 -521.41265 1.0587032e-07 1.0194372e-06 5.776377e-07 -1.279464e-06 -521.41265 0 Loop time of 0.550227 on 1 procs for 385 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 = -521.412542593 -521.412651563 -521.412651563 Force two-norm initial, final = 0.51509 1.33872e-09 Force max component initial, final = 0.492408 9.55771e-10 Final line search alpha, max atom move = 1 9.55771e-10 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47588 | 0.47588 | 0.47588 | 0.0 | 86.49 Neigh | 0.0043609 | 0.0043609 | 0.0043609 | 0.0 | 0.79 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 2.27 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.07 Other | | 0.05703 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 342212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342212 -521.43005 -521.43005 -83.355747 -541.65089 76.094305 215.48934 -521.43005 0 342300 -521.43052 -521.43052 -2.3117139 -14.250371 -12.899185 20.214414 -521.43052 0 342400 -521.43052 -521.43052 2.0140276 0.25170735 1.1467608 4.6436148 -521.43052 0 342500 -521.43052 -521.43052 1.1514209 2.0031571 1.560237 -0.10913144 -521.43052 0 342600 -521.43052 -521.43052 0.12216597 0.19651019 -0.41791967 0.58790739 -521.43052 0 342700 -521.43052 -521.43052 0.013024379 0.14170946 -0.035122716 -0.067513605 -521.43052 0 342800 -521.43052 -521.43052 0.0012633724 0.0023520336 -0.0017088644 0.0031469481 -521.43052 0 342900 -521.43052 -521.43052 0.00012837361 8.8962871e-05 0.00026591283 3.0245128e-05 -521.43052 0 342981 -521.43052 -521.43052 4.0325881e-09 6.1062852e-08 -3.2309085e-08 -1.6656003e-08 -521.43052 0 Loop time of 1.16216 on 1 procs for 769 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 = -521.430054354 -521.43052423 -521.43052423 Force two-norm initial, final = 0.447836 6.21466e-11 Force max component initial, final = 0.404628 4.56243e-11 Final line search alpha, max atom move = 1 4.56243e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92885 | 0.92885 | 0.92885 | 0.0 | 79.92 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 10.11 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 2.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.0886 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 342981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342981 -521.44041 -521.44041 15.909852 -352.20755 -19.607412 419.54452 -521.44041 0 343000 -521.44142 -521.44142 33.034352 47.254879 26.641024 25.207153 -521.44142 0 343100 -521.44149 -521.44149 3.0835685 3.3584281 10.126605 -4.2343272 -521.44149 0 343200 -521.44149 -521.44149 -0.18267184 0.68909896 -0.68324296 -0.55387153 -521.44149 0 343300 -521.44149 -521.44149 0.4527269 0.81361525 0.63107878 -0.086513333 -521.44149 0 343400 -521.44149 -521.44149 -0.0012156455 -0.0010111718 -0.0012319635 -0.0014038013 -521.44149 0 343500 -521.44149 -521.44149 -2.0018398e-05 -2.0451102e-05 -1.751848e-05 -2.2085613e-05 -521.44149 0 343573 -521.44149 -521.44149 -1.1819786e-09 -5.8340997e-09 7.3792602e-09 -5.0910963e-09 -521.44149 0 Loop time of 0.896556 on 1 procs for 592 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 = -521.440405638 -521.441490992 -521.441490992 Force two-norm initial, final = 0.432274 1.73753e-11 Force max component initial, final = 0.313418 5.51295e-12 Final line search alpha, max atom move = 1 5.51295e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77859 | 0.77859 | 0.77859 | 0.0 | 86.84 Neigh | 0.02267 | 0.02267 | 0.02267 | 0.0 | 2.53 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.07404 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 343573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343573 -521.40919 -521.40919 453.98391 354.44862 65.635965 941.86716 -521.40919 0 343600 -521.41103 -521.41103 -19.680194 -107.64445 33.53284 15.071031 -521.41103 0 343700 -521.41121 -521.41121 -1.6656316 -2.5495063 -0.90323384 -1.5441546 -521.41121 0 343800 -521.41121 -521.41121 -0.50816183 -1.0376517 -1.873673 1.3868392 -521.41121 0 343900 -521.41122 -521.41122 -0.41938927 -0.46641161 -0.16847212 -0.62328407 -521.41122 0 344000 -521.41122 -521.41122 0.065093595 0.09096002 0.13983907 -0.035518308 -521.41122 0 344100 -521.41122 -521.41122 0.072307282 -0.12652601 0.25183589 0.091611962 -521.41122 0 344200 -521.41122 -521.41122 0.043819347 0.025912341 0.13114206 -0.025596359 -521.41122 0 344300 -521.41122 -521.41122 0.022339821 -0.00937993 0.045461162 0.030938231 -521.41122 0 344370 -521.41122 -521.41122 0.00043451531 0.00053228659 0.00038664581 0.00038461352 -521.41122 0 Loop time of 1.62055 on 1 procs for 797 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 = -521.409194191 -521.411215394 -521.411215394 Force two-norm initial, final = 0.771079 6.44177e-07 Force max component initial, final = 0.703663 3.97741e-07 Final line search alpha, max atom move = 1 3.97741e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2985 | 1.2985 | 1.2985 | 0.0 | 80.13 Neigh | 0.035907 | 0.035907 | 0.035907 | 0.0 | 2.22 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 3.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.06 Other | | 0.2255 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 344370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344370 -521.40892 -521.40892 66.765988 -241.40202 -74.124938 515.82492 -521.40892 0 344400 -521.41058 -521.41058 -26.485244 -57.379598 24.970623 -47.046756 -521.41058 0 344500 -521.41064 -521.41064 4.5901667 1.9337954 4.4488621 7.3878425 -521.41064 0 344600 -521.41064 -521.41064 -0.78668577 -0.83118931 -0.54187732 -0.98699069 -521.41064 0 344700 -521.41064 -521.41064 -4.0893624e-05 -0.00012971454 -0.00027508631 0.00028211998 -521.41064 0 344800 -521.41064 -521.41064 -7.239431e-09 -5.2524098e-09 -1.852194e-08 2.0560568e-09 -521.41064 0 344866 -521.41064 -521.41064 -2.3388245e-08 -1.9632325e-08 -1.7519153e-08 -3.3013256e-08 -521.41064 0 Loop time of 0.748874 on 1 procs for 496 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 = -521.408918736 -521.410643293 -521.410643293 Force two-norm initial, final = 0.46624 3.58734e-11 Force max component initial, final = 0.385447 2.46663e-11 Final line search alpha, max atom move = 1 2.46663e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63282 | 0.63282 | 0.63282 | 0.0 | 84.50 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 3.14 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 2.09 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.07 Other | | 0.07625 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 344866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344866 -521.39808 -521.39808 164.79458 -55.96211 -32.157393 582.50325 -521.39808 0 344900 -521.39999 -521.39999 -5.9577586 -3.4324645 7.8128791 -22.253691 -521.39999 0 345000 -521.40004 -521.40004 0.17728407 0.50432276 -0.14288615 0.17041559 -521.40004 0 345100 -521.40004 -521.40004 0.034701371 0.036451428 0.038346835 0.02930585 -521.40004 0 345200 -521.40004 -521.40004 2.7441069e-05 9.4867285e-06 1.4816706e-05 5.8019773e-05 -521.40004 0 345300 -521.40004 -521.40004 8.8150137e-09 3.5792883e-07 -3.6573067e-07 3.424688e-08 -521.40004 0 345400 -521.40004 -521.40004 -9.9937165e-09 -5.76407e-08 5.8047681e-08 -3.0388131e-08 -521.40004 0 345476 -521.40004 -521.40004 -9.5197099e-08 -8.6663934e-08 -8.9874545e-08 -1.0905282e-07 -521.40004 0 Loop time of 0.884873 on 1 procs for 610 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 = -521.398082044 -521.400040659 -521.400040659 Force two-norm initial, final = 0.480451 1.36834e-10 Force max component initial, final = 0.435308 8.14895e-11 Final line search alpha, max atom move = 1 8.14895e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76013 | 0.76013 | 0.76013 | 0.0 | 85.90 Neigh | 0.031715 | 0.031715 | 0.031715 | 0.0 | 3.58 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 2.32 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.07162 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 345476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345476 -521.37632 -521.37632 280.35785 108.88315 32.810756 699.37964 -521.37632 0 345500 -521.37834 -521.37834 20.064794 15.578978 4.9837764 39.631627 -521.37834 0 345600 -521.37842 -521.37842 -0.33627816 -0.038940362 0.074101351 -1.0439955 -521.37842 0 345700 -521.37842 -521.37842 0.9986065 1.2713796 1.4277783 0.29666159 -521.37842 0 345800 -521.37842 -521.37842 0.031935802 0.01566873 0.029650764 0.050487913 -521.37842 0 345900 -521.37842 -521.37842 0.0057573229 0.0089723111 0.009272417 -0.00097275951 -521.37842 0 346000 -521.37842 -521.37842 0.00021183313 -0.00010073375 0.00075283307 -1.6599916e-05 -521.37842 0 346009 -521.37842 -521.37842 0.0037948056 0.0048831241 0.003436778 0.0030645148 -521.37842 0 Loop time of 0.817865 on 1 procs for 533 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 = -521.37632104 -521.378419249 -521.378419249 Force two-norm initial, final = 0.566433 5.13377e-06 Force max component initial, final = 0.522706 3.65011e-06 Final line search alpha, max atom move = 1 3.65011e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69007 | 0.69007 | 0.69007 | 0.0 | 84.38 Neigh | 0.048275 | 0.048275 | 0.048275 | 0.0 | 5.90 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.65 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.04901 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 346009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346009 -521.34485 -521.34485 383.34491 209.77629 98.464736 841.79371 -521.34485 0 346100 -521.34696 -521.34696 46.631931 46.015238 58.525712 35.354843 -521.34696 0 346200 -521.34697 -521.34697 1.0244668 -0.12014062 0.59731664 2.5962243 -521.34697 0 346300 -521.34697 -521.34697 -1.5416456 0.069983958 -2.2638712 -2.4310496 -521.34697 0 346400 -521.34697 -521.34697 -0.00071175619 -0.01182959 0.0048528471 0.0048414744 -521.34697 0 346500 -521.34697 -521.34697 -0.00029974598 -0.00029371311 -0.00028070975 -0.00032481507 -521.34697 0 346587 -521.34697 -521.34697 6.9157288e-08 6.7716685e-08 7.518578e-08 6.45694e-08 -521.34697 0 Loop time of 1.05266 on 1 procs for 578 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 = -521.344852556 -521.346973286 -521.346973286 Force two-norm initial, final = 0.680373 1.0431e-10 Force max component initial, final = 0.629228 5.62123e-11 Final line search alpha, max atom move = 1 5.62123e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89291 | 0.89291 | 0.89291 | 0.0 | 84.82 Neigh | 0.061327 | 0.061327 | 0.061327 | 0.0 | 5.83 Comm | 0.03501 | 0.03501 | 0.03501 | 0.0 | 3.33 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.06272 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 346587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346587 -521.30732 -521.30732 455.74325 273.69037 159.55019 933.98917 -521.30732 0 346600 -521.30896 -521.30896 429.38423 480.25655 507.13501 300.76114 -521.30896 0 346700 -521.30927 -521.30927 1.7311239 2.1167673 1.5542479 1.5223566 -521.30927 0 346800 -521.30928 -521.30928 5.5242895 4.9278662 7.15904 4.4859622 -521.30928 0 346872 -521.30928 -521.30928 0.071208032 0.0076493656 0.15342128 0.052553452 -521.30928 0 Loop time of 0.445816 on 1 procs for 285 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 = -521.307322164 -521.309279713 -521.309279713 Force two-norm initial, final = 0.757354 0.000124162 Force max component initial, final = 0.698257 0.000114726 Final line search alpha, max atom move = 1 0.000114726 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34417 | 0.34417 | 0.34417 | 0.0 | 77.20 Neigh | 0.046323 | 0.046323 | 0.046323 | 0.0 | 10.39 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 6.16 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.06 Other | | 0.02751 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346872 -521.26876 -521.26876 468.72831 307.82278 201.06702 897.29513 -521.26876 0 346900 -521.27014 -521.27014 -88.395336 -103.37035 -9.5781579 -152.2375 -521.27014 0 347000 -521.27028 -521.27028 0.68598095 0.025602361 0.77855161 1.2537889 -521.27028 0 347100 -521.27028 -521.27028 0.65116541 1.0437246 1.0418088 -0.13203711 -521.27028 0 347115 -521.27028 -521.27028 -0.31530953 0.022649209 -0.59291406 -0.37566374 -521.27028 0 Loop time of 0.565627 on 1 procs for 243 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 = -521.268764577 -521.270279856 -521.270279856 Force two-norm initial, final = 0.739059 0.000562493 Force max component initial, final = 0.670949 0.000443452 Final line search alpha, max atom move = 1 0.000443452 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 73.37 Neigh | 0.05848 | 0.05848 | 0.05848 | 0.0 | 10.34 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 4.49 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.05 Other | | 0.06646 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 347115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347115 -521.23408 -521.23408 407.35194 298.57293 191.44653 732.03637 -521.23408 0 347200 -521.23496 -521.23496 11.045434 -9.8043672 29.890796 13.049872 -521.23496 0 347300 -521.23497 -521.23497 0.23493393 0.212964 0.12151346 0.37032435 -521.23497 0 347400 -521.23497 -521.23497 0.66049831 0.68315757 0.059746779 1.2385906 -521.23497 0 347500 -521.23497 -521.23497 0.97660864 0.69197209 1.4035018 0.83435205 -521.23497 0 347600 -521.23497 -521.23497 0.00017907772 0.00030117103 -0.00041360617 0.0006496683 -521.23497 0 347700 -521.23497 -521.23497 2.2973765e-05 -2.0806697e-06 2.4152088e-05 4.6849876e-05 -521.23497 0 347800 -521.23497 -521.23497 -9.4543804e-08 -5.6672949e-08 -1.1998061e-07 -1.0697785e-07 -521.23497 0 347840 -521.23497 -521.23497 -4.077e-08 -6.4373843e-08 -2.0894868e-08 -3.7041289e-08 -521.23497 0 Loop time of 1.26727 on 1 procs for 725 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 = -521.23407612 -521.234971984 -521.234971984 Force two-norm initial, final = 0.617034 6.3489e-11 Force max component initial, final = 0.547479 4.81503e-11 Final line search alpha, max atom move = 1 4.81503e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 80.72 Neigh | 0.014315 | 0.014315 | 0.014315 | 0.0 | 1.13 Comm | 0.05003 | 0.05003 | 0.05003 | 0.0 | 3.95 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1791 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 347840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347840 -521.20702 -521.20702 294.10361 241.52143 108.20649 532.58291 -521.20702 0 347900 -521.20738 -521.20738 4.5571456 2.0920745 5.3062338 6.2731286 -521.20738 0 348000 -521.20739 -521.20739 -2.3566552 -3.0532185 -1.1163124 -2.9004348 -521.20739 0 348100 -521.2074 -521.2074 -3.2585868 -2.4129217 -1.5047604 -5.8580784 -521.2074 0 348200 -521.2074 -521.2074 13.087346 22.012269 12.179826 5.0699435 -521.2074 0 348300 -521.2074 -521.2074 -0.1529494 0.12918047 -0.026633343 -0.56139534 -521.2074 0 348400 -521.2074 -521.2074 0.0040639117 -0.017635588 -0.14921934 0.17904666 -521.2074 0 348500 -521.2074 -521.2074 0.047813934 -0.10357912 0.16871242 0.0783085 -521.2074 0 348600 -521.2074 -521.2074 -0.0013362375 -0.0031244444 -0.0010205409 0.00013627268 -521.2074 0 348615 -521.2074 -521.2074 0.026543252 0.021234236 0.025962772 0.032432748 -521.2074 0 Loop time of 1.31915 on 1 procs for 775 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 = -521.207022499 -521.207396635 -521.207396635 Force two-norm initial, final = 0.448775 3.49137e-05 Force max component initial, final = 0.398374 2.42597e-05 Final line search alpha, max atom move = 1 2.42597e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 84.48 Neigh | 0.061371 | 0.061371 | 0.061371 | 0.0 | 4.65 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 2.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1033 | | | 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: 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 = 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 : 348615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348615 -521.19 -521.19 185.28835 189.21726 -17.905137 384.55294 -521.19 0 348700 -521.19013 -521.19013 -1.4251487 0.26479507 -1.4182723 -3.1219688 -521.19013 0 348800 -521.19013 -521.19013 0.040447044 0.038645143 0.012652859 0.070043132 -521.19013 0 348900 -521.19013 -521.19013 0.0011262474 0.0011712284 0.0011740164 0.0010334973 -521.19013 0 349000 -521.19013 -521.19013 1.0540066e-06 1.0691083e-06 1.4439289e-06 6.4898249e-07 -521.19013 0 349096 -521.19013 -521.19013 1.9760913e-09 -6.3907402e-10 1.2575439e-08 -6.0080911e-09 -521.19013 0 Loop time of 1.14392 on 1 procs for 481 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 = -521.19000114 -521.19013356 -521.19013356 Force two-norm initial, final = 0.322529 1.11504e-11 Force max component initial, final = 0.28768 9.40872e-12 Final line search alpha, max atom move = 1 9.40872e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93454 | 0.93454 | 0.93454 | 0.0 | 81.70 Neigh | 0.045474 | 0.045474 | 0.045474 | 0.0 | 3.98 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 2.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.1402 | | | 12.25 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: 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 = 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 : 349096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349096 -521.18368 -521.18368 119.48577 192.19311 -114.59049 280.85468 -521.18368 0 349100 -521.1837 -521.1837 -71.605233 9.009373 -239.10571 15.280641 -521.1837 0 349200 -521.1838 -521.1838 -0.37332312 -0.45173033 -0.50326322 -0.16497582 -521.1838 0 349300 -521.1838 -521.1838 0.024126888 0.052453212 -0.023964592 0.043892044 -521.1838 0 349356 -521.1838 -521.1838 0.0042060745 0.0095764845 0.0027518609 0.00028987811 -521.1838 0 Loop time of 0.37077 on 1 procs for 260 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 = -521.183678675 -521.183801824 -521.183801824 Force two-norm initial, final = 0.273191 2.25751e-05 Force max component initial, final = 0.210118 7.16449e-06 Final line search alpha, max atom move = 1 7.16449e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29073 | 0.29073 | 0.29073 | 0.0 | 78.41 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 4.68 Comm | 0.0086966 | 0.0086966 | 0.0086966 | 0.0 | 2.35 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.07 Other | | 0.05366 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 349356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349356 -521.18641 -521.18641 69.289422 208.3849 -147.51432 146.99768 -521.18641 0 349400 -521.18667 -521.18667 -0.9430327 -1.5801882 -0.51606082 -0.73284912 -521.18667 0 349500 -521.18667 -521.18667 -1.8646817 -1.4812542 -1.7610965 -2.3516945 -521.18667 0 349600 -521.18667 -521.18667 -0.084657218 0.1574351 -0.3972039 -0.014202859 -521.18667 0 349700 -521.18667 -521.18667 -0.029716082 0.11564888 -0.22641929 0.021622161 -521.18667 0 349800 -521.18667 -521.18667 -0.00081611443 -0.00076455823 -0.00079790978 -0.00088587527 -521.18667 0 349900 -521.18667 -521.18667 -2.6784783e-08 -4.8713538e-09 -2.0251112e-08 -5.5231883e-08 -521.18667 0 349936 -521.18667 -521.18667 -1.0147158e-08 -7.0739917e-09 -2.8212819e-08 4.8453376e-09 -521.18667 0 Loop time of 0.89997 on 1 procs for 580 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 = -521.186406252 -521.186667266 -521.186667266 Force two-norm initial, final = 0.233607 3.92101e-11 Force max component initial, final = 0.155905 2.11091e-11 Final line search alpha, max atom move = 1 2.11091e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74649 | 0.74649 | 0.74649 | 0.0 | 82.95 Neigh | 0.0093167 | 0.0093167 | 0.0093167 | 0.0 | 1.04 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 3.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.1106 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 349936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349936 -521.19478 -521.19478 -20.278081 153.67233 -140.66462 -73.841954 -521.19478 0 350000 -521.19539 -521.19539 25.118851 55.516946 21.503091 -1.6634837 -521.19539 0 350100 -521.1954 -521.1954 1.5049928 1.5025993 1.8446154 1.1677637 -521.1954 0 350200 -521.1954 -521.1954 -0.42441471 -0.55342561 -0.047123285 -0.67269523 -521.1954 0 350300 -521.1954 -521.1954 -0.052254842 -0.10948266 0.26858972 -0.31587158 -521.1954 0 350400 -521.1954 -521.1954 4.9312954e-05 -0.00059515247 0.00034486356 0.00039822777 -521.1954 0 350500 -521.1954 -521.1954 4.9566059e-06 6.4669212e-06 6.1628778e-06 2.2400186e-06 -521.1954 0 350600 -521.1954 -521.1954 7.0775015e-08 8.5910342e-08 6.7928203e-08 5.84865e-08 -521.1954 0 350700 -521.1954 -521.1954 -3.5555592e-08 1.2113486e-08 -8.3544224e-08 -3.5236039e-08 -521.1954 0 350780 -521.1954 -521.1954 3.5066814e-09 3.3763606e-09 -9.170417e-09 1.6314101e-08 -521.1954 0 Loop time of 1.86947 on 1 procs for 844 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 = -521.194778369 -521.195399932 -521.195399932 Force two-norm initial, final = 0.196732 1.75446e-11 Force max component initial, final = 0.114971 1.22055e-11 Final line search alpha, max atom move = 1 1.22055e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6138 | 1.6138 | 1.6138 | 0.0 | 86.32 Neigh | 0.042145 | 0.042145 | 0.042145 | 0.0 | 2.25 Comm | 0.049109 | 0.049109 | 0.049109 | 0.0 | 2.63 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1633 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 350780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350780 -521.20572 -521.20572 -150.18053 33.129461 -127.15872 -356.51234 -521.20572 0 350800 -521.2069 -521.2069 -32.010508 -160.75766 -19.042407 83.768542 -521.2069 0 350900 -521.20705 -521.20705 7.1877804 6.3981123 -0.019815717 15.185045 -521.20705 0 351000 -521.20706 -521.20706 -2.279858 -2.5582743 -2.3744554 -1.9068442 -521.20706 0 351100 -521.20706 -521.20706 -0.2605968 -0.45236976 -0.17580201 -0.15361862 -521.20706 0 351200 -521.20706 -521.20706 1.7926793 2.1005009 1.692727 1.5848099 -521.20706 0 351300 -521.20706 -521.20706 0.56311981 0.41514158 0.26383905 1.0103788 -521.20706 0 351400 -521.20706 -521.20706 0.00045082112 0.00020469042 0.00087016446 0.00027760849 -521.20706 0 351500 -521.20706 -521.20706 0.00017563762 0.00017557865 0.00017827664 0.00017305758 -521.20706 0 351586 -521.20706 -521.20706 -9.8842828e-08 -2.9045159e-07 -1.9904381e-07 1.9296692e-07 -521.20706 0 Loop time of 1.31523 on 1 procs for 806 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 = -521.205724069 -521.207056218 -521.207056218 Force two-norm initial, final = 0.315542 3.02542e-10 Force max component initial, final = 0.266708 2.17247e-10 Final line search alpha, max atom move = 1 2.17247e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 83.84 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 1.46 Comm | 0.066087 | 0.066087 | 0.066087 | 0.0 | 5.02 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.07 Other | | 0.1262 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 351586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351586 -521.21821 -521.21821 -257.26787 -50.756008 -109.16577 -611.88184 -521.21821 0 351600 -521.21979 -521.21979 188.26978 297.16257 159.18236 108.4644 -521.21979 0 351700 -521.22043 -521.22043 -9.1656955 -8.0883336 -12.405446 -7.0033065 -521.22043 0 351800 -521.22044 -521.22044 7.931862 9.1399325 10.620604 4.0350492 -521.22044 0 351900 -521.22044 -521.22044 -0.52051104 -0.38088324 -0.55092352 -0.62972637 -521.22044 0 352000 -521.22044 -521.22044 -0.079036781 -0.097670847 0.0058692469 -0.14530874 -521.22044 0 352100 -521.22044 -521.22044 -0.031135657 -0.032372958 -0.031398422 -0.029635592 -521.22044 0 352200 -521.22044 -521.22044 -0.019973989 -0.026025046 0.016732012 -0.050628933 -521.22044 0 352300 -521.22044 -521.22044 -0.0016929076 -0.012838234 0.0080121132 -0.00025260195 -521.22044 0 352366 -521.22044 -521.22044 -8.4948125e-06 0.00011078787 2.8897554e-05 -0.00016516986 -521.22044 0 Loop time of 1.06595 on 1 procs for 780 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 = -521.218213336 -521.220442348 -521.220442348 Force two-norm initial, final = 0.493959 1.51228e-07 Force max component initial, final = 0.457683 1.23553e-07 Final line search alpha, max atom move = 1 1.23553e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8884 | 0.8884 | 0.8884 | 0.0 | 83.34 Neigh | 0.077311 | 0.077311 | 0.077311 | 0.0 | 7.25 Comm | 0.026897 | 0.026897 | 0.026897 | 0.0 | 2.52 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.07 Other | | 0.07238 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 129 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 : 352366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352366 -521.2329 -521.2329 -270.13069 -3.0269579 -57.596701 -749.76841 -521.2329 0 352400 -521.23548 -521.23548 -60.058196 -53.832552 -57.210897 -69.131139 -521.23548 0 352500 -521.23567 -521.23567 1.6887535 1.710348 1.8540621 1.5018505 -521.23567 0 352600 -521.23567 -521.23567 -1.7386991 -3.2579539 -2.565156 0.60701276 -521.23567 0 352700 -521.23567 -521.23567 0.0017962484 0.001708643 0.0012831709 0.0023969313 -521.23567 0 352739 -521.23567 -521.23567 9.351235e-06 9.3903593e-06 9.527551e-06 9.1357948e-06 -521.23567 0 Loop time of 0.864018 on 1 procs for 373 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 = -521.232900387 -521.23566986 -521.23566986 Force two-norm initial, final = 0.588703 1.31838e-08 Force max component initial, final = 0.560697 7.12296e-09 Final line search alpha, max atom move = 1 7.12296e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66863 | 0.66863 | 0.66863 | 0.0 | 77.39 Neigh | 0.044308 | 0.044308 | 0.044308 | 0.0 | 5.13 Comm | 0.030101 | 0.030101 | 0.030101 | 0.0 | 3.48 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.04 Other | | 0.1205 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 352739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352739 -521.24972 -521.24972 -181.55913 141.5452 37.803155 -724.02574 -521.24972 0 352800 -521.2522 -521.2522 11.291884 10.359173 11.767475 11.749003 -521.2522 0 352900 -521.25227 -521.25227 0.36730819 -0.85571203 2.0130198 -0.055383199 -521.25227 0 353000 -521.25227 -521.25227 0.027864089 0.025776672 0.027739725 0.030075869 -521.25227 0 353100 -521.25227 -521.25227 2.3558742e-06 1.3280476e-05 -1.0993137e-06 -5.1135397e-06 -521.25227 0 353200 -521.25227 -521.25227 1.3173986e-08 1.6442826e-08 6.4083025e-10 2.2438303e-08 -521.25227 0 353266 -521.25227 -521.25227 2.1949162e-08 4.2123197e-08 1.550856e-08 8.2157279e-09 -521.25227 0 Loop time of 0.779661 on 1 procs for 527 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.249719936 -521.252271969 -521.252271969 Force two-norm initial, final = 0.577081 3.84204e-11 Force max component initial, final = 0.541312 3.1483e-11 Final line search alpha, max atom move = 1 3.1483e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66112 | 0.66112 | 0.66112 | 0.0 | 84.80 Neigh | 0.036001 | 0.036001 | 0.036001 | 0.0 | 4.62 Comm | 0.031904 | 0.031904 | 0.031904 | 0.0 | 4.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.04996 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 353266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353266 -521.26633 -521.26633 -56.939959 262.82036 136.14745 -569.78769 -521.26633 0 353300 -521.26793 -521.26793 80.37521 26.475018 -91.738286 306.3889 -521.26793 0 353400 -521.26811 -521.26811 -2.5811256 -4.084173 -3.8812145 0.22201074 -521.26811 0 353500 -521.26811 -521.26811 -0.35976892 -1.8601847 0.50596799 0.27490996 -521.26811 0 353600 -521.26811 -521.26811 2.8566304 3.2113021 2.3373695 3.0212197 -521.26811 0 353700 -521.26811 -521.26811 -0.088669413 -0.11421547 -0.059828904 -0.09196387 -521.26811 0 353800 -521.26811 -521.26811 -0.15637883 -0.13460714 -0.098215469 -0.23631389 -521.26811 0 353900 -521.26811 -521.26811 -0.037222623 -0.02926014 -0.047644836 -0.034762893 -521.26811 0 354000 -521.26811 -521.26811 -0.0079682896 -0.0011874258 -0.025642024 0.0029245804 -521.26811 0 354100 -521.26811 -521.26811 -5.7281463e-09 3.7058138e-07 -1.6092039e-07 -2.2684543e-07 -521.26811 0 354117 -521.26811 -521.26811 -2.1567343e-07 -1.4775434e-07 -2.6544691e-07 -2.3381904e-07 -521.26811 0 Loop time of 1.43938 on 1 procs for 851 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 = -521.26632716 -521.268108538 -521.268108538 Force two-norm initial, final = 0.50093 4.43952e-10 Force max component initial, final = 0.425905 1.98378e-10 Final line search alpha, max atom move = 1 1.98378e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 84.35 Neigh | 0.068261 | 0.068261 | 0.068261 | 0.0 | 4.74 Comm | 0.040102 | 0.040102 | 0.040102 | 0.0 | 2.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1159 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 354117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354117 -521.28012 -521.28012 41.164243 310.86126 195.76629 -383.13483 -521.28012 0 354200 -521.28103 -521.28103 20.762207 25.946826 25.986255 10.353541 -521.28103 0 354300 -521.28104 -521.28104 -0.227206 0.036967183 -0.19051925 -0.52806592 -521.28104 0 354400 -521.28104 -521.28104 -0.26593416 -0.29938052 -0.23496606 -0.26345592 -521.28104 0 354500 -521.28104 -521.28104 1.8767491 2.6737448 1.3700227 1.5864799 -521.28104 0 354527 -521.28104 -521.28104 0.0010232701 0.012076539 -0.012708618 0.0037018893 -521.28104 0 Loop time of 0.70565 on 1 procs for 410 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 = -521.280116962 -521.281038035 -521.281038035 Force two-norm initial, final = 0.41041 4.16135e-05 Force max component initial, final = 0.286342 9.49675e-06 Final line search alpha, max atom move = 1 9.49675e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52924 | 0.52924 | 0.52924 | 0.0 | 75.00 Neigh | 0.080368 | 0.080368 | 0.080368 | 0.0 | 11.39 Comm | 0.029763 | 0.029763 | 0.029763 | 0.0 | 4.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.0657 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 354527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354527 -521.29138 -521.29138 67.020742 229.17542 203.7482 -231.8614 -521.29138 0 354600 -521.29168 -521.29168 18.850669 33.869165 29.945879 -7.2630357 -521.29168 0 354700 -521.29168 -521.29168 0.88068119 1.0788174 0.10252767 1.4606985 -521.29168 0 354800 -521.29168 -521.29168 -0.26797233 -0.75957738 -0.38425883 0.33991921 -521.29168 0 354900 -521.29168 -521.29168 -0.01775263 0.10787854 -0.32083646 0.15970002 -521.29168 0 355000 -521.29168 -521.29168 -0.0084963035 -0.0086857244 -0.0078808998 -0.0089222861 -521.29168 0 355100 -521.29168 -521.29168 6.4040144e-05 4.9317343e-05 3.233737e-05 0.00011046572 -521.29168 0 355103 -521.29168 -521.29168 0.00018197743 0.00024912931 0.00018514362 0.00011165936 -521.29168 0 Loop time of 0.966693 on 1 procs for 576 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 = -521.291382638 -521.291682712 -521.291682712 Force two-norm initial, final = 0.293188 2.55659e-07 Force max component initial, final = 0.17327 1.86156e-07 Final line search alpha, max atom move = 1 1.86156e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82195 | 0.82195 | 0.82195 | 0.0 | 85.03 Neigh | 0.040105 | 0.040105 | 0.040105 | 0.0 | 4.15 Comm | 0.027469 | 0.027469 | 0.027469 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.07 Other | | 0.07632 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 355103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355103 -521.30326 -521.30326 9.377963 -41.637793 172.84591 -103.07423 -521.30326 0 355200 -521.30329 -521.30329 0.21106095 -0.029350202 0.98693535 -0.3244023 -521.30329 0 355300 -521.30329 -521.30329 -0.046058953 -0.23009325 0.024123817 0.067792574 -521.30329 0 355400 -521.30329 -521.30329 7.9558231e-05 6.8557194e-05 8.3562532e-05 8.6554968e-05 -521.30329 0 355500 -521.30329 -521.30329 1.3417185e-07 3.8877486e-07 -2.3091343e-07 2.4465411e-07 -521.30329 0 355516 -521.30329 -521.30329 6.0435387e-08 -3.7813069e-08 1.4675971e-07 7.2359522e-08 -521.30329 0 Loop time of 0.714004 on 1 procs for 413 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.30326482 -521.303294691 -521.303294691 Force two-norm initial, final = 0.154361 1.36176e-10 Force max component initial, final = 0.129163 1.09661e-10 Final line search alpha, max atom move = 1 1.09661e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59889 | 0.59889 | 0.59889 | 0.0 | 83.88 Neigh | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.73 Comm | 0.014867 | 0.014867 | 0.014867 | 0.0 | 2.08 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.07 Other | | 0.08022 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 355516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355516 -521.3175 -521.3175 -46.0944 -343.45561 132.22421 72.9482 -521.3175 0 355600 -521.31765 -521.31765 -15.061527 1.6624931 -2.0440206 -44.803052 -521.31765 0 355700 -521.31765 -521.31765 0.33581069 0.39317949 -0.1732278 0.78748037 -521.31765 0 355800 -521.31765 -521.31765 0.35826976 0.66170918 -0.0034842819 0.41658439 -521.31765 0 355900 -521.31765 -521.31765 0.16341737 1.0961206 0.83729996 -1.4431685 -521.31765 0 356000 -521.31765 -521.31765 -0.33831178 -0.57796157 0.16657076 -0.60354455 -521.31765 0 356100 -521.31765 -521.31765 -0.034322541 -0.051983748 -0.017579804 -0.033404072 -521.31765 0 356200 -521.31765 -521.31765 -0.024134745 9.7926448e-05 -0.077603681 0.0051015207 -521.31765 0 356300 -521.31765 -521.31765 -4.7553841e-06 -2.624323e-05 -4.5668154e-05 5.7645232e-05 -521.31765 0 356400 -521.31765 -521.31765 8.0526636e-09 5.9274765e-08 -2.1328579e-07 1.7816902e-07 -521.31765 0 356423 -521.31765 -521.31765 8.5398013e-09 -5.5149664e-09 5.3461322e-08 -2.2326952e-08 -521.31765 0 Loop time of 1.73941 on 1 procs for 907 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 = -521.317495642 -521.317646544 -521.317646544 Force two-norm initial, final = 0.284371 6.46094e-11 Force max component initial, final = 0.256651 3.99475e-11 Final line search alpha, max atom move = 1 3.99475e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 87.20 Neigh | 0.018294 | 0.018294 | 0.018294 | 0.0 | 1.05 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 1.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.06 Other | | 0.1703 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 356423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356423 -521.33142 -521.33142 -1.6643431 -425.22771 95.710783 324.5239 -521.33142 0 356500 -521.33217 -521.33217 -2.968197 -0.64806982 0.1463002 -8.4028214 -521.33217 0 356600 -521.33218 -521.33218 -1.0317641 -1.1232708 -1.0754949 -0.89652671 -521.33218 0 356700 -521.33218 -521.33218 -1.0740987 -0.83519203 -0.62047598 -1.766628 -521.33218 0 356800 -521.33218 -521.33218 -0.31064849 -0.21682251 -0.41775988 -0.29736308 -521.33218 0 356892 -521.33218 -521.33218 -0.11440787 -0.10941506 -0.09678401 -0.13702453 -521.33218 0 Loop time of 1.2575 on 1 procs for 469 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 = -521.33142255 -521.332179919 -521.332179919 Force two-norm initial, final = 0.419919 0.000232193 Force max component initial, final = 0.317761 0.000102385 Final line search alpha, max atom move = 1 0.000102385 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 80.26 Neigh | 0.10909 | 0.10909 | 0.10909 | 0.0 | 8.67 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 4.69 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.07937 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 356892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356892 -521.34017 -521.34017 109.03482 -301.43201 58.547894 569.98858 -521.34017 0 356900 -521.34148 -521.34148 -41.948836 -40.301781 -42.25654 -43.288187 -521.34148 0 357000 -521.34188 -521.34188 -6.1384386 -3.7729789 -10.341198 -4.3011393 -521.34188 0 357100 -521.34188 -521.34188 0.40545403 0.45089975 0.22024869 0.54521365 -521.34188 0 357200 -521.34188 -521.34188 0.24524247 0.20021373 0.53241625 0.003097439 -521.34188 0 357300 -521.34188 -521.34188 -0.14878276 -0.129113 -0.15692316 -0.16031213 -521.34188 0 357400 -521.34188 -521.34188 0.0034144579 -0.014211121 -0.0020592836 0.026513779 -521.34188 0 357500 -521.34188 -521.34188 4.7107091e-05 0.00042821016 -0.00061583501 0.00032894612 -521.34188 0 357600 -521.34188 -521.34188 1.4917663e-05 0.00039467311 -0.00013697071 -0.00021294941 -521.34188 0 357700 -521.34188 -521.34188 -1.8090794e-08 1.3242848e-08 -4.4806533e-08 -2.2708698e-08 -521.34188 0 357723 -521.34188 -521.34188 -2.4003938e-08 6.3018446e-10 -4.4490074e-08 -2.8151923e-08 -521.34188 0 Loop time of 1.34315 on 1 procs for 831 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 = -521.340169691 -521.341882049 -521.341882049 Force two-norm initial, final = 0.511243 4.20318e-11 Force max component initial, final = 0.425964 3.32515e-11 Final line search alpha, max atom move = 1 3.32515e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 80.32 Neigh | 0.060464 | 0.060464 | 0.060464 | 0.0 | 4.50 Comm | 0.067749 | 0.067749 | 0.067749 | 0.0 | 5.04 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.07 Other | | 0.135 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 357723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357723 -521.34124 -521.34124 175.21321 -198.56441 24.643933 699.56009 -521.34124 0 357800 -521.34368 -521.34368 7.8665812 3.5524057 1.1199203 18.927418 -521.34368 0 357900 -521.34369 -521.34369 -0.99918315 -0.068081093 -1.3798196 -1.5496488 -521.34369 0 358000 -521.34369 -521.34369 -1.1169904 -0.77929282 -1.0235316 -1.5481467 -521.34369 0 358100 -521.34369 -521.34369 -0.81398015 0.23350408 -1.0905766 -1.5848679 -521.34369 0 358200 -521.34369 -521.34369 0.089025422 0.48323791 0.48021596 -0.6963776 -521.34369 0 358300 -521.34369 -521.34369 0.011021051 -0.39284173 0.30893001 0.11697487 -521.34369 0 358400 -521.34369 -521.34369 -0.76556785 -0.83289372 -0.54009696 -0.92371286 -521.34369 0 358500 -521.34369 -521.34369 0.00069411579 -0.00015407662 0.0010911198 0.0011453042 -521.34369 0 358600 -521.34369 -521.34369 9.3596225e-07 2.5985757e-06 6.6108332e-06 -6.4015221e-06 -521.34369 0 358620 -521.34369 -521.34369 -1.3125911e-09 1.0187598e-06 -6.1432902e-07 -4.0836852e-07 -521.34369 0 Loop time of 1.33825 on 1 procs for 897 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 = -521.341240728 -521.343692224 -521.343692224 Force two-norm initial, final = 0.580861 1.01939e-09 Force max component initial, final = 0.522855 7.61612e-10 Final line search alpha, max atom move = 1 7.61612e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 85.83 Neigh | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.05 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 2.29 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.07 Other | | 0.1305 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 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 = 47 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 : 358620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358620 -521.3351 -521.3351 146.5873 -244.79753 2.1161639 682.44325 -521.3351 0 358700 -521.33767 -521.33767 20.121149 9.4246527 8.7851911 42.153602 -521.33767 0 358800 -521.33768 -521.33768 -0.44032741 -0.89581013 -0.86448293 0.43931082 -521.33768 0 358900 -521.33768 -521.33768 -0.25756486 -0.45645639 -0.12022232 -0.19601586 -521.33768 0 359000 -521.33768 -521.33768 -0.56137831 -0.33075715 -0.78643728 -0.56694048 -521.33768 0 359100 -521.33768 -521.33768 0.011729088 0.016200891 0.014943616 0.0040427583 -521.33768 0 359200 -521.33768 -521.33768 -0.001624265 -0.0013490956 -0.0026629635 -0.00086073609 -521.33768 0 359300 -521.33768 -521.33768 0.00023202012 0.0010390251 -0.00059925807 0.00025629331 -521.33768 0 359400 -521.33768 -521.33768 -2.9255999e-06 -3.2040729e-06 -2.6403021e-06 -2.9324248e-06 -521.33768 0 359437 -521.33768 -521.33768 3.443589e-08 2.8816396e-08 -4.521707e-09 7.901298e-08 -521.33768 0 Loop time of 1.41358 on 1 procs for 817 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 = -521.335095559 -521.337681868 -521.337681868 Force two-norm initial, final = 0.58374 6.43866e-11 Force max component initial, final = 0.510132 5.90564e-11 Final line search alpha, max atom move = 1 5.90564e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 84.84 Neigh | 0.040234 | 0.040234 | 0.040234 | 0.0 | 2.85 Comm | 0.041776 | 0.041776 | 0.041776 | 0.0 | 2.96 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.07 Other | | 0.1311 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 359437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359437 -521.32264 -521.32264 102.84624 -285.89423 -1.3416905 595.77463 -521.32264 0 359500 -521.32496 -521.32496 -12.505524 -11.64337 -10.929757 -14.943446 -521.32496 0 359600 -521.32498 -521.32498 0.12572605 -0.1513974 0.42117811 0.10739743 -521.32498 0 359700 -521.32498 -521.32498 -0.052227474 -0.10829513 -0.063407795 0.0150205 -521.32498 0 359800 -521.32498 -521.32498 -0.60631318 -0.74969003 -0.51678811 -0.5524614 -521.32498 0 359900 -521.32498 -521.32498 0.00041210389 -0.0039501929 0.0065344093 -0.0013479047 -521.32498 0 360000 -521.32498 -521.32498 -1.7691286e-05 -0.00048362692 0.00016143554 0.00026911752 -521.32498 0 360100 -521.32498 -521.32498 5.5655663e-06 -5.0575745e-05 5.0377174e-05 1.6895269e-05 -521.32498 0 360191 -521.32498 -521.32498 -1.0350308e-06 -1.0239122e-06 -1.1131053e-06 -9.6807495e-07 -521.32498 0 Loop time of 1.65985 on 1 procs for 754 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 = -521.322639533 -521.324979239 -521.324979239 Force two-norm initial, final = 0.53815 1.45862e-09 Force max component initial, final = 0.445403 8.32247e-10 Final line search alpha, max atom move = 1 8.32247e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4143 | 1.4143 | 1.4143 | 0.0 | 85.21 Neigh | 0.04447 | 0.04447 | 0.04447 | 0.0 | 2.68 Comm | 0.027947 | 0.027947 | 0.027947 | 0.0 | 1.68 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.172 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 360191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360191 -521.30385 -521.30385 113.42654 -207.85234 17.450187 530.68177 -521.30385 0 360200 -521.30555 -521.30555 79.712588 98.282937 130.34927 10.50556 -521.30555 0 360300 -521.30589 -521.30589 2.9262256 4.4108015 4.3529522 0.014923234 -521.30589 0 360400 -521.30589 -521.30589 -1.3688178 -0.99102129 -0.53084644 -2.5845858 -521.30589 0 360500 -521.30589 -521.30589 -0.32571386 -0.68833304 -0.10604697 -0.18276157 -521.30589 0 360600 -521.30589 -521.30589 -0.061671935 -0.11679371 -0.14309766 0.074875567 -521.30589 0 360700 -521.30589 -521.30589 -0.032375805 -0.036958046 -0.025706704 -0.034462665 -521.30589 0 360800 -521.30589 -521.30589 -0.027119418 -0.027262423 0.02406611 -0.078161942 -521.30589 0 360900 -521.30589 -521.30589 -0.00086596887 -0.001532297 -0.00029196532 -0.00077364432 -521.30589 0 361000 -521.30589 -521.30589 -5.2297139e-06 -5.5244289e-06 -4.3254205e-06 -5.8392924e-06 -521.30589 0 361029 -521.30589 -521.30589 5.0545125e-08 5.3320444e-08 1.2134446e-08 8.6180485e-08 -521.30589 0 Loop time of 1.51996 on 1 procs for 838 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 = -521.303849621 -521.305886214 -521.305886214 Force two-norm initial, final = 0.472629 8.11704e-11 Force max component initial, final = 0.396782 6.4431e-11 Final line search alpha, max atom move = 1 6.4431e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 80.46 Neigh | 0.11836 | 0.11836 | 0.11836 | 0.0 | 7.79 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 2.64 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1375 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 361029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361029 -521.27823 -521.27823 168.72808 -75.139569 44.53907 536.78475 -521.27823 0 361100 -521.27998 -521.27998 -20.857181 -1.8623086 -49.201577 -11.507658 -521.27998 0 361200 -521.28 -521.28 0.13460177 0.29405807 -0.067770095 0.17751732 -521.28 0 361288 -521.28 -521.28 -0.023049029 -0.023823957 -0.023369642 -0.021953488 -521.28 0 Loop time of 0.370295 on 1 procs for 259 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 = -521.27822802 -521.279999578 -521.279999578 Force two-norm initial, final = 0.448759 2.99127e-05 Force max component initial, final = 0.401386 1.78174e-05 Final line search alpha, max atom move = 1 1.78174e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31895 | 0.31895 | 0.31895 | 0.0 | 86.13 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 5.22 Comm | 0.0087302 | 0.0087302 | 0.0087302 | 0.0 | 2.36 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.07 Other | | 0.02295 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 361288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361288 -521.24642 -521.24642 225.31049 9.3552458 61.528384 605.04783 -521.24642 0 361300 -521.24776 -521.24776 -115.4154 -73.942429 -135.42026 -136.88352 -521.24776 0 361400 -521.24793 -521.24793 -1.2204526 2.3380838 5.0381688 -11.03761 -521.24793 0 361500 -521.24793 -521.24793 0.032403143 0.045739501 0.23878004 -0.18731011 -521.24793 0 361600 -521.24793 -521.24793 0.012725251 0.061031323 -0.03625983 0.01340426 -521.24793 0 361700 -521.24793 -521.24793 0.0022355898 -0.015014403 0.026727157 -0.0050059845 -521.24793 0 361800 -521.24793 -521.24793 4.54081e-06 -8.8315931e-05 4.1679914e-05 6.0258447e-05 -521.24793 0 361900 -521.24793 -521.24793 1.3342356e-08 7.2963201e-09 -1.7412568e-07 2.0685643e-07 -521.24793 0 362000 -521.24793 -521.24793 2.4469455e-07 1.6585655e-07 3.0757684e-07 2.6065025e-07 -521.24793 0 362076 -521.24793 -521.24793 -3.2142127e-09 4.6335518e-09 -1.7275907e-09 -1.2548599e-08 -521.24793 0 Loop time of 1.4537 on 1 procs for 788 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 = -521.246420629 -521.247929828 -521.247929828 Force two-norm initial, final = 0.484882 1.50893e-11 Force max component initial, final = 0.452481 9.38398e-12 Final line search alpha, max atom move = 1 9.38398e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 87.00 Neigh | 0.035999 | 0.035999 | 0.035999 | 0.0 | 2.48 Comm | 0.050075 | 0.050075 | 0.050075 | 0.0 | 3.44 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.013039 | 0.013039 | 0.013039 | 0.0 | 0.90 Other | | 0.0897 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 362076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362076 -521.21128 -521.21128 256.67275 33.332747 63.341469 673.34405 -521.21128 0 362100 -521.21239 -521.21239 -97.035688 -114.56997 -149.9469 -26.59019 -521.21239 0 362200 -521.21248 -521.21248 -9.1903527 -3.5517243 -12.636651 -11.382683 -521.21248 0 362300 -521.21248 -521.21248 -0.012751332 0.044571267 -0.10344864 0.02062338 -521.21248 0 362400 -521.21248 -521.21248 -0.0068365184 -0.007136168 -0.0070001156 -0.0063732716 -521.21248 0 362500 -521.21248 -521.21248 6.8607472e-09 8.5558502e-08 -3.966881e-08 -2.5307451e-08 -521.21248 0 362600 -521.21248 -521.21248 -2.9044741e-08 -1.9539893e-08 -8.1429979e-08 1.3835649e-08 -521.21248 0 362602 -521.21248 -521.21248 -1.945942e-09 5.4733862e-09 -1.3591684e-09 -9.9520438e-09 -521.21248 0 Loop time of 0.636484 on 1 procs for 526 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 = -521.21127647 -521.212480279 -521.212480279 Force two-norm initial, final = 0.525139 1.66171e-11 Force max component initial, final = 0.503618 7.4431e-12 Final line search alpha, max atom move = 1 7.4431e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51139 | 0.51139 | 0.51139 | 0.0 | 80.35 Neigh | 0.057153 | 0.057153 | 0.057153 | 0.0 | 8.98 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 2.88 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.04897 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 362602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362602 -521.17744 -521.17744 274.91104 69.472102 64.48428 690.77675 -521.17744 0 362700 -521.17832 -521.17832 -0.75378459 -0.090523628 -0.28480508 -1.8860251 -521.17832 0 362800 -521.17832 -521.17832 0.13022927 -0.36485202 1.8318471 -1.0763073 -521.17832 0 362900 -521.17832 -521.17832 0.62211425 0.64073534 0.57895952 0.64664789 -521.17832 0 363000 -521.17832 -521.17832 0.85159182 0.8820987 1.125685 0.54699178 -521.17832 0 363061 -521.17832 -521.17832 -0.21362855 0.056096952 -0.37201858 -0.32496403 -521.17832 0 Loop time of 0.976286 on 1 procs for 459 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 = -521.177438557 -521.178316388 -521.178316388 Force two-norm initial, final = 0.532418 0.000380343 Force max component initial, final = 0.516723 0.000278328 Final line search alpha, max atom move = 1 0.000278328 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82602 | 0.82602 | 0.82602 | 0.0 | 84.61 Neigh | 0.03061 | 0.03061 | 0.03061 | 0.0 | 3.14 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 4.75 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.05 Other | | 0.07266 | | | 7.44 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363061 -521.15035 -521.15035 302.93027 178.06029 67.328856 663.40167 -521.15035 0 363100 -521.15091 -521.15091 11.299137 12.76585 14.094117 7.0374449 -521.15091 0 363200 -521.15095 -521.15095 0.26452109 -0.52398656 0.93854035 0.37900946 -521.15095 0 363300 -521.15095 -521.15095 -0.011681869 -0.0023176563 0.080398981 -0.11312693 -521.15095 0 363400 -521.15095 -521.15095 -1.9674138e-05 -2.7020611e-05 -2.1775101e-05 -1.0226702e-05 -521.15095 0 363500 -521.15095 -521.15095 -7.2511572e-08 -7.6475185e-07 2.3608101e-07 3.1113612e-07 -521.15095 0 363518 -521.15095 -521.15095 4.5959047e-09 1.0555384e-08 -5.1607593e-09 8.3930895e-09 -521.15095 0 Loop time of 0.756441 on 1 procs for 457 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 = -521.150351194 -521.150948693 -521.150948693 Force two-norm initial, final = 0.5221 1.70877e-11 Force max component initial, final = 0.496309 7.89765e-12 Final line search alpha, max atom move = 1 7.89765e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58075 | 0.58075 | 0.58075 | 0.0 | 76.77 Neigh | 0.076015 | 0.076015 | 0.076015 | 0.0 | 10.05 Comm | 0.02823 | 0.02823 | 0.02823 | 0.0 | 3.73 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.07086 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4672 ave 4672 max 4672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22384 ave 22384 max 22384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22384 Ave neighs/atom = 192.966 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363518 -521.13463 -521.13463 336.91689 341.41873 56.162327 613.16961 -521.13463 0 363600 -521.13502 -521.13502 -1.1407858 -0.59203831 -0.05722831 -2.7730907 -521.13502 0 363700 -521.13502 -521.13502 2.6571673 -0.24352137 2.8756948 5.3393284 -521.13502 0 363800 -521.13503 -521.13503 1.099568 0.8791002 1.7723564 0.64724737 -521.13503 0 363900 -521.13503 -521.13503 0.30697252 -0.95521058 0.4663065 1.4098216 -521.13503 0 364000 -521.13503 -521.13503 0.74162742 1.5540334 -0.39494214 1.065791 -521.13503 0 364100 -521.13503 -521.13503 0.28084544 0.028572352 0.35440161 0.45956235 -521.13503 0 364180 -521.13503 -521.13503 0.31501419 0.073230002 0.40991753 0.46189505 -521.13503 0 Loop time of 1.24502 on 1 procs for 662 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 = -521.13463337 -521.135025941 -521.135025941 Force two-norm initial, final = 0.529551 0.00048004 Force max component initial, final = 0.458787 0.000345596 Final line search alpha, max atom move = 1 0.000345596 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 83.12 Neigh | 0.036663 | 0.036663 | 0.036663 | 0.0 | 2.94 Comm | 0.049376 | 0.049376 | 0.049376 | 0.0 | 3.97 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1233 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 364180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364180 -521.13182 -521.13182 329.49821 463.54456 18.642401 506.30766 -521.13182 0 364200 -521.132 -521.132 5.9298142 6.1986826 10.880061 0.7106986 -521.132 0 364300 -521.13205 -521.13205 8.5513604 10.157421 12.052363 3.4442974 -521.13205 0 364400 -521.13206 -521.13206 0.042941058 0.078724821 -0.30766164 0.35775999 -521.13206 0 364500 -521.13206 -521.13206 -0.00043061633 -0.00045204452 -0.00045296305 -0.00038684141 -521.13206 0 364598 -521.13206 -521.13206 -1.1586689e-08 1.5553781e-08 -1.7755805e-08 -3.2558045e-08 -521.13206 0 Loop time of 0.775508 on 1 procs for 418 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.131824133 -521.132055381 -521.132055381 Force two-norm initial, final = 0.515662 4.99641e-11 Force max component initial, final = 0.378879 2.43639e-11 Final line search alpha, max atom move = 1 2.43639e-11 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 81.08 Neigh | 0.025527 | 0.025527 | 0.025527 | 0.0 | 3.29 Comm | 0.026386 | 0.026386 | 0.026386 | 0.0 | 3.40 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.09426 | | | 12.15 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 = 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 : 364598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364598 -521.1394 -521.1394 229.08339 445.89737 -41.971332 283.32414 -521.1394 0 364600 -521.13942 -521.13942 -51.111556 -66.792479 -35.245448 -51.296742 -521.13942 0 364700 -521.13957 -521.13957 -1.2359498 6.6083646 -1.2272888 -9.0889252 -521.13957 0 364800 -521.13957 -521.13957 -0.61556021 -1.3322475 -0.66425775 0.14982462 -521.13957 0 364900 -521.13957 -521.13957 -0.5451288 -0.26897721 -0.88404774 -0.48236144 -521.13957 0 365000 -521.13957 -521.13957 -0.0023194116 -0.0026441319 -0.0047984345 0.0004843316 -521.13957 0 365100 -521.13957 -521.13957 -1.7581458e-06 -0.00015705544 5.5726e-05 9.6055e-05 -521.13957 0 365200 -521.13957 -521.13957 -1.3317838e-08 -1.9172116e-08 -5.7666793e-09 -1.5014718e-08 -521.13957 0 365210 -521.13957 -521.13957 -5.2454106e-09 -8.6925018e-09 -1.0498008e-08 3.454278e-09 -521.13957 0 Loop time of 0.990653 on 1 procs for 612 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 = -521.139397019 -521.139567826 -521.139567826 Force two-norm initial, final = 0.400704 2.20987e-11 Force max component initial, final = 0.333708 7.85773e-12 Final line search alpha, max atom move = 1 7.85773e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79152 | 0.79152 | 0.79152 | 0.0 | 79.90 Neigh | 0.065549 | 0.065549 | 0.065549 | 0.0 | 6.62 Comm | 0.048361 | 0.048361 | 0.048361 | 0.0 | 4.88 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.08441 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 365210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365210 -521.15269 -521.15269 36.496244 281.1971 -116.99406 -54.714309 -521.15269 0 365300 -521.15315 -521.15315 1.687366 0.098834243 3.9582842 1.0049794 -521.15315 0 365400 -521.15316 -521.15316 3.4294741 -0.25998092 6.1796853 4.3687178 -521.15316 0 365500 -521.15316 -521.15316 2.1947149 2.7661115 3.6436398 0.17439353 -521.15316 0 365600 -521.15316 -521.15316 13.525656 15.999192 17.818591 6.759185 -521.15316 0 365700 -521.15316 -521.15316 -0.073352054 -0.047343044 0.0083391496 -0.18105227 -521.15316 0 365800 -521.15316 -521.15316 6.1183127e-06 -2.3076558e-05 0.00017938407 -0.00013795258 -521.15316 0 365883 -521.15316 -521.15316 5.8060169e-07 1.0148448e-06 4.6989946e-07 2.5706078e-07 -521.15316 0 Loop time of 1.05673 on 1 procs for 673 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 = -521.152691026 -521.153161229 -521.153161229 Force two-norm initial, final = 0.249674 8.65898e-10 Force max component initial, final = 0.210458 7.59458e-10 Final line search alpha, max atom move = 1 7.59458e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89795 | 0.89795 | 0.89795 | 0.0 | 84.97 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 2.19 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 3.74 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.09531 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 365883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365883 -521.16839 -521.16839 -181.45988 79.76813 -189.56439 -434.58337 -521.16839 0 365900 -521.16943 -521.16943 -36.107693 72.64049 -69.131823 -111.83175 -521.16943 0 366000 -521.16972 -521.16972 -1.6564242 4.6453978 3.5924028 -13.207073 -521.16972 0 366100 -521.16972 -521.16972 -1.0768495 -1.4835609 -0.48254764 -1.2644398 -521.16972 0 366200 -521.16972 -521.16972 -1.6076955 -2.2784063 -0.51164699 -2.0330333 -521.16972 0 366300 -521.16972 -521.16972 0.25848894 0.1902834 0.88401111 -0.2988277 -521.16972 0 366400 -521.16972 -521.16972 0.0091875186 0.0075238744 0.0086373855 0.011401296 -521.16972 0 366500 -521.16972 -521.16972 0.00028801184 -0.00075055018 -0.0017881514 0.0034027371 -521.16972 0 366554 -521.16972 -521.16972 3.8769829e-06 -2.9332486e-05 5.105981e-05 -1.0096375e-05 -521.16972 0 Loop time of 1.06473 on 1 procs for 671 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 = -521.168393798 -521.169722219 -521.169722219 Force two-norm initial, final = 0.384751 9.9277e-08 Force max component initial, final = 0.325245 3.82089e-08 Final line search alpha, max atom move = 1 3.82089e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90372 | 0.90372 | 0.90372 | 0.0 | 84.88 Neigh | 0.045645 | 0.045645 | 0.045645 | 0.0 | 4.29 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.38 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.08908 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 366554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366554 -521.18655 -521.18655 -333.27924 -15.635458 -228.14571 -756.05655 -521.18655 0 366600 -521.18883 -521.18883 -10.118037 7.4749216 -4.7306927 -33.09834 -521.18883 0 366700 -521.18905 -521.18905 2.585594 2.2085349 2.4256713 3.1225757 -521.18905 0 366800 -521.18905 -521.18905 -0.15617041 -0.48461653 0.079772457 -0.063667152 -521.18905 0 366900 -521.18905 -521.18905 0.0097397191 0.0042489151 0.0097921327 0.015178109 -521.18905 0 367000 -521.18905 -521.18905 -8.2857772e-05 -8.0489717e-05 -7.9424341e-05 -8.8659259e-05 -521.18905 0 367100 -521.18905 -521.18905 -2.9071966e-08 -4.3287598e-08 -2.8603765e-08 -1.5324535e-08 -521.18905 0 367113 -521.18905 -521.18905 -6.5473961e-08 -9.7845751e-08 -1.624375e-08 -8.2332383e-08 -521.18905 0 Loop time of 0.647283 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.186551036 -521.189054229 -521.189054229 Force two-norm initial, final = 0.615915 9.67246e-11 Force max component initial, final = 0.565754 7.31964e-11 Final line search alpha, max atom move = 1 7.31964e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53416 | 0.53416 | 0.53416 | 0.0 | 82.52 Neigh | 0.037722 | 0.037722 | 0.037722 | 0.0 | 5.83 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 3.03 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.05516 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 367113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367113 -521.20916 -521.20916 -379.75764 18.250836 -212.53902 -944.98474 -521.20916 0 367200 -521.21253 -521.21253 25.809875 -53.032339 -50.088607 180.55057 -521.21253 0 367300 -521.2126 -521.2126 -3.2490331 -2.4410906 -1.9843214 -5.3216872 -521.2126 0 367400 -521.2126 -521.2126 0.043638334 -0.0038849006 0.074069971 0.060729933 -521.2126 0 367500 -521.2126 -521.2126 -7.0310648e-05 0.00012400473 -0.00082037678 0.00048544011 -521.2126 0 367600 -521.2126 -521.2126 -6.6092396e-07 -2.967994e-07 1.4936318e-06 -3.1796043e-06 -521.2126 0 367662 -521.2126 -521.2126 8.5617912e-09 2.3481897e-08 1.648211e-09 5.5526541e-10 -521.2126 0 Loop time of 1.36901 on 1 procs for 549 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 = -521.209162667 -521.21260241 -521.21260241 Force two-norm initial, final = 0.751316 2.8341e-11 Force max component initial, final = 0.706965 1.75611e-11 Final line search alpha, max atom move = 1 1.75611e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 78.08 Neigh | 0.19534 | 0.19534 | 0.19534 | 0.0 | 14.27 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 1.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.04 Other | | 0.08195 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 155 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 : 367662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367662 -521.23681 -521.23681 -343.55248 87.847492 -141.03903 -977.46591 -521.23681 0 367700 -521.24027 -521.24027 41.458612 109.66002 25.094981 -10.379161 -521.24027 0 367800 -521.24056 -521.24056 3.9635856 2.5764558 12.444229 -3.1299282 -521.24056 0 367900 -521.24056 -521.24056 0.86721628 2.3627214 0.46955101 -0.23062359 -521.24056 0 368000 -521.24056 -521.24056 -0.01284433 -0.020421559 -0.018435495 0.00032406251 -521.24056 0 368100 -521.24056 -521.24056 1.7715026e-07 -1.2078161e-06 -2.4765752e-06 4.2158421e-06 -521.24056 0 368114 -521.24056 -521.24056 1.0950685e-07 5.2175047e-06 -4.454154e-06 -4.3483012e-07 -521.24056 0 Loop time of 0.852404 on 1 procs for 452 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 = -521.236810325 -521.240556917 -521.240556917 Force two-norm initial, final = 0.770581 5.17028e-09 Force max component initial, final = 0.731068 3.90086e-09 Final line search alpha, max atom move = 1 3.90086e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61067 | 0.61067 | 0.61067 | 0.0 | 71.64 Neigh | 0.080791 | 0.080791 | 0.080791 | 0.0 | 9.48 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 5.30 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.1151 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 368114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368114 -521.26668 -521.26668 -266.66956 110.78522 -32.377874 -878.41602 -521.26668 0 368200 -521.27007 -521.27007 -14.016465 -30.213625 -24.267326 12.431557 -521.27007 0 368300 -521.2701 -521.2701 0.24984405 0.14045165 0.46027204 0.14880846 -521.2701 0 368400 -521.2701 -521.2701 -0.39251544 -0.20973312 -0.58703896 -0.38077425 -521.2701 0 368500 -521.2701 -521.2701 -0.12429045 -0.13277238 -0.13034778 -0.10975119 -521.2701 0 368600 -521.2701 -521.2701 -6.1478586e-07 5.5779324e-05 -2.0620198e-05 -3.7003483e-05 -521.2701 0 368698 -521.2701 -521.2701 6.758284e-08 5.9020666e-08 1.1829611e-07 2.5431749e-08 -521.2701 0 Loop time of 0.84994 on 1 procs for 584 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 = -521.266681807 -521.270097012 -521.270097012 Force two-norm initial, final = 0.694051 1.02074e-10 Force max component initial, final = 0.656816 8.84309e-11 Final line search alpha, max atom move = 1 8.84309e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69297 | 0.69297 | 0.69297 | 0.0 | 81.53 Neigh | 0.042607 | 0.042607 | 0.042607 | 0.0 | 5.01 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.45 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.09283 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 368698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368698 -521.29388 -521.29388 -168.27534 117.89448 89.523364 -712.24388 -521.29388 0 368700 -521.29397 -521.29397 -96.161997 -148.71015 -145.22366 5.4478175 -521.29397 0 368800 -521.29653 -521.29653 -18.671286 -17.550877 -14.997055 -23.465926 -521.29653 0 368900 -521.29653 -521.29653 0.56061942 0.17501812 0.32028008 1.18656 -521.29653 0 369000 -521.29653 -521.29653 0.05944082 0.059893629 0.067986169 0.050442661 -521.29653 0 369100 -521.29653 -521.29653 -0.0664713 -0.089320536 -0.037863708 -0.072229655 -521.29653 0 369200 -521.29653 -521.29653 -5.0425365e-07 -2.9522857e-07 -1.2458395e-06 2.8307073e-08 -521.29653 0 369300 -521.29653 -521.29653 1.8340856e-07 2.6615649e-07 2.5126868e-07 3.2800519e-08 -521.29653 0 369344 -521.29653 -521.29653 -3.1935716e-09 8.9234126e-09 1.1229787e-08 -2.9733914e-08 -521.29653 0 Loop time of 0.789853 on 1 procs for 646 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 = -521.293881693 -521.296533386 -521.296533386 Force two-norm initial, final = 0.575259 2.63658e-11 Force max component initial, final = 0.532446 2.22309e-11 Final line search alpha, max atom move = 1 2.22309e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65101 | 0.65101 | 0.65101 | 0.0 | 82.42 Neigh | 0.05153 | 0.05153 | 0.05153 | 0.0 | 6.52 Comm | 0.023261 | 0.023261 | 0.023261 | 0.0 | 2.94 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.08 Other | | 0.06326 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 100 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 : 369344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369344 -521.31532 -521.31532 -72.539481 146.45441 193.59678 -557.66964 -521.31532 0 369400 -521.31704 -521.31704 -7.2297441 -11.558488 -27.376096 17.245352 -521.31704 0 369500 -521.31706 -521.31706 0.50885136 0.41341233 1.0324657 0.080676031 -521.31706 0 369600 -521.31706 -521.31706 1.0704062 1.2971732 0.017513598 1.8965317 -521.31706 0 369700 -521.31706 -521.31706 -0.50202621 -0.39705295 -0.51931568 -0.58970999 -521.31706 0 369800 -521.31706 -521.31706 -0.53245078 -0.36001012 -0.35236162 -0.8849806 -521.31706 0 369900 -521.31706 -521.31706 -0.15198254 -0.0744302 -0.12530623 -0.25621118 -521.31706 0 370000 -521.31706 -521.31706 -0.034848136 -0.028675905 -0.02106963 -0.054798873 -521.31706 0 370100 -521.31706 -521.31706 -0.020284411 -0.01720466 -0.021732689 -0.021915886 -521.31706 0 370200 -521.31706 -521.31706 9.0566773e-05 -0.00010085576 0.00022828063 0.00014427545 -521.31706 0 370300 -521.31706 -521.31706 -4.1342507e-07 4.0678297e-06 -2.4719344e-06 -2.8361705e-06 -521.31706 0 370400 -521.31706 -521.31706 -4.023157e-08 -1.6021934e-07 5.5493788e-08 -1.5969155e-08 -521.31706 0 370448 -521.31706 -521.31706 3.9133575e-09 2.6001767e-09 1.5612209e-09 7.578675e-09 -521.31706 0 Loop time of 1.8527 on 1 procs for 1104 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 = -521.315320946 -521.317063412 -521.317063412 Force two-norm initial, final = 0.479101 8.1993e-12 Force max component initial, final = 0.416819 5.66528e-12 Final line search alpha, max atom move = 1 5.66528e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 86.60 Neigh | 0.030584 | 0.030584 | 0.030584 | 0.0 | 1.65 Comm | 0.062544 | 0.062544 | 0.062544 | 0.0 | 3.38 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.07 Other | | 0.1537 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 370448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370448 -521.33264 -521.33264 -41.555904 63.297698 257.02319 -444.9886 -521.33264 0 370500 -521.33356 -521.33356 18.444748 15.750467 15.027002 24.556774 -521.33356 0 370600 -521.33359 -521.33359 0.29411721 0.19704892 -0.062371201 0.74767392 -521.33359 0 370700 -521.33359 -521.33359 0.46155195 0.2979961 1.028878 0.057781758 -521.33359 0 370800 -521.33359 -521.33359 0.022119294 -0.14124515 0.11148365 0.096119385 -521.33359 0 370900 -521.33359 -521.33359 8.8599138e-05 0.0025911384 -0.0026064295 0.0002810886 -521.33359 0 371000 -521.33359 -521.33359 6.8677516e-06 6.7286227e-06 5.1764865e-06 8.6981455e-06 -521.33359 0 371031 -521.33359 -521.33359 4.5027447e-07 -5.4274176e-07 -3.8789475e-08 1.9323546e-06 -521.33359 0 Loop time of 0.820486 on 1 procs for 583 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 = -521.332641169 -521.333590639 -521.333590639 Force two-norm initial, final = 0.401368 1.50423e-09 Force max component initial, final = 0.332553 1.44427e-09 Final line search alpha, max atom move = 1 1.44427e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69313 | 0.69313 | 0.69313 | 0.0 | 84.48 Neigh | 0.032014 | 0.032014 | 0.032014 | 0.0 | 3.90 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 2.45 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.08 Other | | 0.07444 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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 : 371031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371031 -521.3502 -521.3502 -86.946719 -200.86551 270.32214 -330.29679 -521.3502 0 371100 -521.35057 -521.35057 12.378601 27.400388 -28.86303 38.598444 -521.35057 0 371200 -521.35058 -521.35058 0.27520046 0.19824618 0.95618883 -0.32883364 -521.35058 0 371300 -521.35058 -521.35058 0.074696645 0.065521574 0.084925805 0.073642556 -521.35058 0 371400 -521.35058 -521.35058 -0.021176683 -0.030357241 -0.019912787 -0.013260021 -521.35058 0 371479 -521.35058 -521.35058 -0.01491646 -0.0020922917 -0.014406813 -0.028250276 -521.35058 0 Loop time of 0.752791 on 1 procs for 448 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 = -521.35020477 -521.350575982 -521.350575982 Force two-norm initial, final = 0.357641 3.59031e-05 Force max component initial, final = 0.246815 2.11113e-05 Final line search alpha, max atom move = 1 2.11113e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63372 | 0.63372 | 0.63372 | 0.0 | 84.18 Neigh | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.92 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 2.11 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.07 Other | | 0.08062 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 371479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371479 -521.36982 -521.36982 -137.7841 -489.42563 224.85405 -148.78074 -521.36982 0 371500 -521.36989 -521.36989 3.0307729 10.385827 -4.5048915 3.211383 -521.36989 0 371600 -521.3699 -521.3699 3.1121089 2.7415669 3.1277615 3.4669983 -521.3699 0 371700 -521.3699 -521.3699 -0.0055572466 -0.052023457 0.1150695 -0.079717783 -521.3699 0 371800 -521.3699 -521.3699 -0.062586119 -0.054046598 -0.22807202 0.094360262 -521.3699 0 371900 -521.3699 -521.3699 -0.0034016878 -0.012845051 -0.0043980745 0.0070380619 -521.3699 0 372000 -521.3699 -521.3699 1.3069443e-05 9.2438394e-06 8.2956448e-06 2.1668845e-05 -521.3699 0 372085 -521.3699 -521.3699 4.4099285e-09 -9.7228975e-09 1.5167103e-08 7.7855794e-09 -521.3699 0 Loop time of 1.16144 on 1 procs for 606 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 = -521.369817992 -521.369897338 -521.369897338 Force two-norm initial, final = 0.417963 4.59014e-11 Force max component initial, final = 0.365693 1.13308e-11 Final line search alpha, max atom move = 1 1.13308e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 89.44 Neigh | 0.0051901 | 0.0051901 | 0.0051901 | 0.0 | 0.45 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 1.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.09937 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 372085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372085 -521.38875 -521.38875 -111.23465 -572.17485 132.27385 106.19705 -521.38875 0 372100 -521.38897 -521.38897 3.5277722 5.3096167 2.4901736 2.7835262 -521.38897 0 372200 -521.38899 -521.38899 4.1477876 7.1332929 7.60045 -2.2903802 -521.38899 0 372300 -521.38899 -521.38899 -0.038429906 0.10389602 -0.17263615 -0.046549588 -521.38899 0 372400 -521.38899 -521.38899 -0.085116672 -0.033524559 -0.16637628 -0.055449177 -521.38899 0 372500 -521.38899 -521.38899 0.0090567474 0.012627064 -0.07769115 0.092234328 -521.38899 0 372595 -521.38899 -521.38899 -0.0006761303 -0.0023229778 0.00080752933 -0.00051294244 -521.38899 0 Loop time of 0.737195 on 1 procs for 510 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 = -521.388754944 -521.388994581 -521.388994581 Force two-norm initial, final = 0.449772 2.61471e-06 Force max component initial, final = 0.427501 1.73592e-06 Final line search alpha, max atom move = 1 1.73592e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6529 | 0.6529 | 0.6529 | 0.0 | 88.57 Neigh | 0.019607 | 0.019607 | 0.019607 | 0.0 | 2.66 Comm | 0.016399 | 0.016399 | 0.016399 | 0.0 | 2.22 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.07 Other | | 0.04769 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 372595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372595 -521.40284 -521.40284 -36.890405 -475.36531 25.925353 338.76874 -521.40284 0 372600 -521.40346 -521.40346 -140.15954 -418.69377 -137.51453 135.72968 -521.40346 0 372700 -521.40365 -521.40365 -0.36318279 -0.61300181 -1.0355433 0.55899674 -521.40365 0 372794 -521.40365 -521.40365 0.20974351 0.22613375 0.38481979 0.018276985 -521.40365 0 Loop time of 0.332483 on 1 procs for 199 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 = -521.402838791 -521.403650037 -521.403650037 Force two-norm initial, final = 0.451581 0.000394012 Force max component initial, final = 0.355171 0.000287523 Final line search alpha, max atom move = 1 0.000287523 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23974 | 0.23974 | 0.23974 | 0.0 | 72.11 Neigh | 0.065138 | 0.065138 | 0.065138 | 0.0 | 19.59 Comm | 0.0077634 | 0.0077634 | 0.0077634 | 0.0 | 2.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.06 Other | | 0.01959 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 372794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372794 -521.40993 -521.40993 15.30551 -363.28799 -54.388489 463.59301 -521.40993 0 372800 -521.41106 -521.41106 -89.936167 -79.811388 -97.68072 -92.316394 -521.41106 0 372900 -521.4113 -521.4113 -13.753467 -23.637589 -27.03236 9.4095476 -521.4113 0 373000 -521.4113 -521.4113 -0.017606421 0.022865524 -0.096234113 0.020549326 -521.4113 0 373100 -521.4113 -521.4113 -0.010713057 -0.025332134 0.036549112 -0.043356148 -521.4113 0 373125 -521.4113 -521.4113 -0.042112324 0.00073146198 -0.063418794 -0.06364964 -521.4113 0 Loop time of 0.4095 on 1 procs for 331 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 = -521.409925502 -521.41130294 -521.41130294 Force two-norm initial, final = 0.468993 7.22342e-05 Force max component initial, final = 0.346392 4.75525e-05 Final line search alpha, max atom move = 1 4.75525e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33568 | 0.33568 | 0.33568 | 0.0 | 81.97 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 6.11 Comm | 0.012606 | 0.012606 | 0.012606 | 0.0 | 3.08 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.03572 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 373125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373125 -521.38093 -521.38093 405.07863 341.32498 35.567079 838.34382 -521.38093 0 373200 -521.38263 -521.38263 -28.071699 -33.123762 -44.428584 -6.662752 -521.38263 0 373300 -521.38266 -521.38266 -0.64051521 -1.521838 -1.0809947 0.68128708 -521.38266 0 373400 -521.38266 -521.38266 0.33292797 0.67696831 -0.23289337 0.55470896 -521.38266 0 373500 -521.38266 -521.38266 -0.077336679 -0.026102399 -0.14884826 -0.057059374 -521.38266 0 373600 -521.38266 -521.38266 -0.010704555 -0.02998414 -0.014136896 0.01200737 -521.38266 0 373700 -521.38266 -521.38266 -4.9471885e-05 2.6762705e-05 0.00085672195 -0.0010319003 -521.38266 0 373713 -521.38266 -521.38266 0.0045653797 -0.002393879 0.014419896 0.0016701224 -521.38266 0 Loop time of 1.19515 on 1 procs for 588 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 = -521.380928431 -521.382656053 -521.382656053 Force two-norm initial, final = 0.69429 1.13009e-05 Force max component initial, final = 0.626448 1.07779e-05 Final line search alpha, max atom move = 1 1.07779e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 85.64 Neigh | 0.047467 | 0.047467 | 0.047467 | 0.0 | 3.97 Comm | 0.040254 | 0.040254 | 0.040254 | 0.0 | 3.37 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.08316 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 373713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373713 -521.37669 -521.37669 69.251051 -283.38653 -49.04428 540.18397 -521.37669 0 373800 -521.37866 -521.37866 0.73423832 1.1156357 0.95578551 0.13129369 -521.37866 0 373900 -521.37867 -521.37867 -0.30828371 0.050929993 -0.36670726 -0.60907386 -521.37867 0 374000 -521.37867 -521.37867 -0.18353981 -0.15687089 0.0058166026 -0.39956513 -521.37867 0 374100 -521.37867 -521.37867 -0.0055132211 -0.22189924 -0.011633001 0.21699258 -521.37867 0 374200 -521.37867 -521.37867 -0.002217232 -0.011344291 -0.002878493 0.0075710883 -521.37867 0 374267 -521.37867 -521.37867 0.00050840248 0.0011868732 0.00059587118 -0.00025753695 -521.37867 0 Loop time of 0.756334 on 1 procs for 554 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 = -521.37669426 -521.378665019 -521.378665019 Force two-norm initial, final = 0.497208 1.55244e-06 Force max component initial, final = 0.403723 8.87215e-07 Final line search alpha, max atom move = 1 8.87215e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 79.50 Neigh | 0.060655 | 0.060655 | 0.060655 | 0.0 | 8.02 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 2.62 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.08 Other | | 0.07394 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 374267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374267 -521.36423 -521.36423 131.2379 -148.35523 -8.6329877 550.7019 -521.36423 0 374300 -521.3662 -521.3662 12.898799 39.703558 14.128605 -15.135767 -521.3662 0 374400 -521.36625 -521.36625 3.9456144 3.312586 3.4123664 5.1118908 -521.36625 0 374500 -521.36625 -521.36625 -0.35798687 -0.18327823 -0.55287609 -0.33780627 -521.36625 0 374600 -521.36625 -521.36625 -0.55587294 -0.23317463 -0.98419957 -0.45024462 -521.36625 0 374700 -521.36625 -521.36625 -0.0051956394 -0.003975675 -0.00776901 -0.0038422333 -521.36625 0 374800 -521.36625 -521.36625 1.6250795e-06 7.108741e-06 1.1500307e-06 -3.3835334e-06 -521.36625 0 374900 -521.36625 -521.36625 5.1232395e-08 7.6566965e-08 6.7637039e-08 9.4931813e-09 -521.36625 0 374940 -521.36625 -521.36625 -1.5308646e-09 2.4165241e-09 -2.1280119e-08 1.4271001e-08 -521.36625 0 Loop time of 0.949341 on 1 procs for 673 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 = -521.364226831 -521.366249814 -521.366249814 Force two-norm initial, final = 0.471863 2.13669e-11 Force max component initial, final = 0.411621 1.59076e-11 Final line search alpha, max atom move = 1 1.59076e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78261 | 0.78261 | 0.78261 | 0.0 | 82.44 Neigh | 0.033463 | 0.033463 | 0.033463 | 0.0 | 3.52 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.62 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.07 Other | | 0.1076 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374940 -521.34264 -521.34264 227.7835 15.508158 46.316772 621.52556 -521.34264 0 375000 -521.34465 -521.34465 -69.280336 -51.628019 -63.07158 -93.141411 -521.34465 0 375100 -521.34466 -521.34466 4.5083739 3.5471442 6.2972083 3.6807692 -521.34466 0 375200 -521.34466 -521.34466 0.06311876 0.036392319 -0.099450178 0.25241414 -521.34466 0 375300 -521.34466 -521.34466 -0.0073839205 -0.072390573 0.0015489376 0.048689873 -521.34466 0 375400 -521.34466 -521.34466 -2.2887787e-05 -0.00032128657 0.00018214377 7.0479434e-05 -521.34466 0 375500 -521.34466 -521.34466 2.2767928e-08 -1.8109832e-07 4.2154876e-07 -1.7214665e-07 -521.34466 0 375594 -521.34466 -521.34466 4.5253604e-09 7.9809572e-09 1.5640778e-09 4.0310461e-09 -521.34466 0 Loop time of 0.988977 on 1 procs for 654 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 = -521.342639095 -521.344656798 -521.344656798 Force two-norm initial, final = 0.507305 8.55733e-12 Force max component initial, final = 0.464605 5.96687e-12 Final line search alpha, max atom move = 1 5.96687e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79335 | 0.79335 | 0.79335 | 0.0 | 80.22 Neigh | 0.070741 | 0.070741 | 0.070741 | 0.0 | 7.15 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 2.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.016921 | 0.016921 | 0.016921 | 0.0 | 1.71 Other | | 0.08294 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 375594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375594 -521.31249 -521.31249 319.70056 128.85781 94.888778 735.35508 -521.31249 0 375600 -521.31383 -521.31383 -741.81482 -1133.325 -1229.9008 137.7813 -521.31383 0 375700 -521.31443 -521.31443 -5.6006172 -7.6971644 -8.9160136 -0.18867354 -521.31443 0 375800 -521.31443 -521.31443 0.16153198 0.25031551 0.20645782 0.027822603 -521.31443 0 375900 -521.31443 -521.31443 -0.0053204137 -0.0050001152 -0.0047758908 -0.0061852351 -521.31443 0 376000 -521.31443 -521.31443 -3.8571451e-08 -3.2358273e-07 2.2059686e-07 -1.2728478e-08 -521.31443 0 376066 -521.31443 -521.31443 -5.0877039e-09 -3.5911935e-09 1.0955728e-08 -2.2627646e-08 -521.31443 0 Loop time of 0.78309 on 1 procs for 472 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 = -521.312494935 -521.314428822 -521.314428822 Force two-norm initial, final = 0.593246 2.57546e-11 Force max component initial, final = 0.549763 1.69161e-11 Final line search alpha, max atom move = 1 1.69161e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63428 | 0.63428 | 0.63428 | 0.0 | 81.00 Neigh | 0.050668 | 0.050668 | 0.050668 | 0.0 | 6.47 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.44 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.0784 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 376066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376066 -521.27652 -521.27652 381.30778 184.49957 130.92717 828.4966 -521.27652 0 376100 -521.27814 -521.27814 -123.98159 -217.19174 -46.820168 -107.93286 -521.27814 0 376200 -521.27824 -521.27824 -3.4893619 1.0017098 -2.6604567 -8.8093387 -521.27824 0 376300 -521.27824 -521.27824 -2.2793612 -1.0695107 -1.4672625 -4.3013105 -521.27824 0 376400 -521.27825 -521.27825 -2.7185813 -5.9401931 -2.02854 -0.18701077 -521.27825 0 376500 -521.27825 -521.27825 0.0037261507 -0.0018245307 -0.030349469 0.043352452 -521.27825 0 376600 -521.27825 -521.27825 -0.15371261 -0.10845751 -0.34600709 -0.0066732377 -521.27825 0 376700 -521.27825 -521.27825 -0.14766396 -0.19231078 -0.068507046 -0.18217406 -521.27825 0 376800 -521.27825 -521.27825 0.015682367 0.016525897 0.015949635 0.014571571 -521.27825 0 376900 -521.27825 -521.27825 -1.3166468e-07 -3.7454675e-08 -6.5068007e-07 2.931407e-07 -521.27825 0 376982 -521.27825 -521.27825 -1.7907269e-09 3.131426e-09 6.6366043e-09 -1.5140211e-08 -521.27825 0 Loop time of 1.97206 on 1 procs for 916 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276524469 -521.278246517 -521.278246517 Force two-norm initial, final = 0.663281 1.82165e-11 Force max component initial, final = 0.619489 1.13203e-11 Final line search alpha, max atom move = 1 1.13203e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6699 | 1.6699 | 1.6699 | 0.0 | 84.68 Neigh | 0.044739 | 0.044739 | 0.044739 | 0.0 | 2.27 Comm | 0.064148 | 0.064148 | 0.064148 | 0.0 | 3.25 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.192 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 376982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376982 -521.23927 -521.23927 395.87516 209.97375 151.86935 825.78238 -521.23927 0 377000 -521.24043 -521.24043 155.98885 155.28995 177.52994 135.14667 -521.24043 0 377100 -521.24059 -521.24059 9.2869251 6.8851797 9.4034119 11.572184 -521.24059 0 377200 -521.24059 -521.24059 -0.0073503446 0.11088336 -0.075515291 -0.057419098 -521.24059 0 377300 -521.24059 -521.24059 0.00012796447 -0.00020737552 0.00060520411 -1.3935185e-05 -521.24059 0 377400 -521.24059 -521.24059 6.7703367e-08 1.7135093e-07 2.2999579e-07 -1.9823662e-07 -521.24059 0 377411 -521.24059 -521.24059 4.2526341e-08 3.7426471e-08 4.8141312e-08 4.201124e-08 -521.24059 0 Loop time of 1.17999 on 1 procs for 429 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 = -521.239266244 -521.240594733 -521.240594733 Force two-norm initial, final = 0.661275 6.37718e-11 Force max component initial, final = 0.617561 3.60099e-11 Final line search alpha, max atom move = 1 3.60099e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92954 | 0.92954 | 0.92954 | 0.0 | 78.78 Neigh | 0.094736 | 0.094736 | 0.094736 | 0.0 | 8.03 Comm | 0.051558 | 0.051558 | 0.051558 | 0.0 | 4.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 377411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377411 -521.20586 -521.20586 366.93841 232.91116 146.50938 721.3947 -521.20586 0 377500 -521.20669 -521.20669 23.564899 29.092961 31.260719 10.341016 -521.20669 0 377600 -521.2067 -521.2067 0.87331404 1.3266916 1.550509 -0.25725848 -521.2067 0 377700 -521.2067 -521.2067 -0.05919956 -0.16077053 -0.028745824 0.011917675 -521.2067 0 377800 -521.2067 -521.2067 0.0010816653 0.0010316648 -0.00060748797 0.0028208191 -521.2067 0 377900 -521.2067 -521.2067 9.370717e-06 1.6420371e-05 1.9202162e-07 1.1499758e-05 -521.2067 0 378000 -521.2067 -521.2067 -1.2479887e-07 -3.5398184e-06 7.4258155e-07 2.4228402e-06 -521.2067 0 378100 -521.2067 -521.2067 9.575122e-08 1.8558263e-07 6.6043486e-08 3.5627541e-08 -521.2067 0 378156 -521.2067 -521.2067 -1.8887573e-07 -1.4545855e-07 -1.9111304e-07 -2.3005562e-07 -521.2067 0 Loop time of 1.32334 on 1 procs for 745 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 = -521.205864067 -521.206699889 -521.206699889 Force two-norm initial, final = 0.585918 2.49353e-10 Force max component initial, final = 0.539584 1.72072e-10 Final line search alpha, max atom move = 1 1.72072e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 83.23 Neigh | 0.10636 | 0.10636 | 0.10636 | 0.0 | 8.04 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 2.46 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.08201 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 378156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378156 -521.1809 -521.1809 310.72795 255.28678 92.757618 584.13944 -521.1809 0 378200 -521.18129 -521.18129 8.3668004 -11.637648 -31.979598 68.717647 -521.18129 0 378285 -521.18132 -521.18132 -0.32064093 -0.32500195 -0.31897117 -0.31794968 -521.18132 0 Loop time of 0.219495 on 1 procs for 129 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 = -521.180896363 -521.181319089 -521.181319089 Force two-norm initial, final = 0.485837 0.000473511 Force max component initial, final = 0.436986 0.00024315 Final line search alpha, max atom move = 1 0.00024315 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14808 | 0.14808 | 0.14808 | 0.0 | 67.46 Neigh | 0.050804 | 0.050804 | 0.050804 | 0.0 | 23.15 Comm | 0.0064805 | 0.0064805 | 0.0064805 | 0.0 | 2.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.06 Other | | 0.01398 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 378285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378285 -521.16721 -521.16721 249.84445 282.13677 1.799511 465.59706 -521.16721 0 378300 -521.16735 -521.16735 -6.1146637 -17.898947 7.9567013 -8.4017452 -521.16735 0 378400 -521.1674 -521.1674 2.579977 2.4951467 2.6259994 2.6187848 -521.1674 0 378500 -521.16741 -521.16741 0.63883096 0.89826366 0.61054611 0.4076831 -521.16741 0 378600 -521.16741 -521.16741 3.5911989e-05 -3.5194328e-05 4.688643e-05 9.6043863e-05 -521.16741 0 378700 -521.16741 -521.16741 -6.0857059e-08 -5.1175244e-07 4.5276082e-08 2.8390518e-07 -521.16741 0 378713 -521.16741 -521.16741 2.4162019e-10 -2.0318324e-09 4.5430135e-09 -1.7863206e-09 -521.16741 0 Loop time of 0.810854 on 1 procs for 428 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 = -521.167209532 -521.167405934 -521.167405934 Force two-norm initial, final = 0.409087 1.22171e-11 Force max component initial, final = 0.348348 3.3995e-12 Final line search alpha, max atom move = 1 3.3995e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66051 | 0.66051 | 0.66051 | 0.0 | 81.46 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.67 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 1.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.1215 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 378713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378713 -521.16487 -521.16487 189.03709 307.33056 -78.706816 338.48753 -521.16487 0 378800 -521.16501 -521.16501 -11.391856 5.1884251 -22.452957 -16.911037 -521.16501 0 378900 -521.16501 -521.16501 0.1719392 0.098543477 0.075445807 0.3418283 -521.16501 0 379000 -521.16501 -521.16501 0.067021624 0.05255595 0.040103553 0.10840537 -521.16501 0 379075 -521.16501 -521.16501 0.031881171 0.010135865 0.04881275 0.036694898 -521.16501 0 Loop time of 0.860946 on 1 procs for 362 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 = -521.164866603 -521.165006584 -521.165006584 Force two-norm initial, final = 0.350496 9.31106e-05 Force max component initial, final = 0.25327 3.65286e-05 Final line search alpha, max atom move = 1 3.65286e-05 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74617 | 0.74617 | 0.74617 | 0.0 | 86.67 Neigh | 0.050584 | 0.050584 | 0.050584 | 0.0 | 5.88 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 1.54 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.05 Other | | 0.05048 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379075 -521.17108 -521.17108 96.555088 276.25074 -126.83017 140.2447 -521.17108 0 379100 -521.17134 -521.17134 0.87850795 -2.5788499 0.99864319 4.2157306 -521.17134 0 379200 -521.17134 -521.17134 0.66984812 1.0170538 0.73297163 0.25951895 -521.17134 0 379300 -521.17134 -521.17134 0.86226602 -0.073961023 1.1690938 1.4916653 -521.17134 0 379400 -521.17134 -521.17134 0.66093126 -0.21148374 1.0511536 1.1431239 -521.17134 0 379500 -521.17134 -521.17134 0.74377295 0.85713206 1.1460799 0.22810686 -521.17134 0 379600 -521.17134 -521.17134 0.23480981 0.33916495 -0.085234002 0.45049848 -521.17134 0 379700 -521.17134 -521.17134 0.29844526 0.4638203 0.31069216 0.12082331 -521.17134 0 379800 -521.17134 -521.17134 0.0049565791 -0.90089159 -0.1872419 1.1030032 -521.17134 0 379900 -521.17134 -521.17134 8.7419457e-05 -6.2242668e-05 -0.0018801036 0.0022046047 -521.17134 0 380000 -521.17134 -521.17134 4.3284475e-05 3.537989e-05 4.8248736e-05 4.6224799e-05 -521.17134 0 380100 -521.17134 -521.17134 -2.9384888e-08 -6.3627006e-08 -1.141451e-09 -2.3386208e-08 -521.17134 0 380146 -521.17134 -521.17134 2.1626009e-08 1.555971e-07 -3.8421217e-08 -5.2297852e-08 -521.17134 0 Loop time of 2.26269 on 1 procs for 1071 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 = -521.171079889 -521.171342719 -521.171342719 Force two-norm initial, final = 0.261937 1.26782e-10 Force max component initial, final = 0.206713 1.16422e-10 Final line search alpha, max atom move = 1 1.16422e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9837 | 1.9837 | 1.9837 | 0.0 | 87.67 Neigh | 0.032056 | 0.032056 | 0.032056 | 0.0 | 1.42 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 1.77 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.06 Other | | 0.2053 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 380146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380146 -521.18186 -521.18186 -51.627234 152.51591 -157.83543 -149.56218 -521.18186 0 380200 -521.18256 -521.18256 34.693235 41.617452 41.332219 21.130034 -521.18256 0 380300 -521.18258 -521.18258 -1.2508972 0.3653244 0.053108611 -4.1711247 -521.18258 0 380400 -521.18258 -521.18258 0.55343673 0.76439724 -0.023718617 0.91963157 -521.18258 0 380500 -521.18258 -521.18258 -0.68921575 -1.1420172 -0.41879157 -0.50683842 -521.18258 0 380600 -521.18258 -521.18258 6.4078842e-05 -0.00017639145 0.00033896295 2.9665022e-05 -521.18258 0 380700 -521.18258 -521.18258 9.019657e-08 1.2083986e-05 -7.9483889e-06 -3.8650074e-06 -521.18258 0 380751 -521.18258 -521.18258 -5.1790102e-09 -2.8944893e-08 -1.6610994e-09 1.5068962e-08 -521.18258 0 Loop time of 1.26554 on 1 procs for 605 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 = -521.181859588 -521.18258267 -521.18258267 Force two-norm initial, final = 0.227658 2.98077e-11 Force max component initial, final = 0.118105 2.16559e-11 Final line search alpha, max atom move = 1 2.16559e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 82.08 Neigh | 0.039772 | 0.039772 | 0.039772 | 0.0 | 3.14 Comm | 0.055414 | 0.055414 | 0.055414 | 0.0 | 4.38 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1308 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 380751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380751 -521.19466 -521.19466 -215.0084 7.0775259 -179.29014 -472.81258 -521.19466 0 380800 -521.1962 -521.1962 -76.132752 -54.203996 -121.8253 -52.36896 -521.1962 0 380900 -521.19627 -521.19627 7.2888988 16.431152 7.6131433 -2.1775991 -521.19627 0 381000 -521.19627 -521.19627 0.092501337 -0.30259653 -0.11011926 0.6902198 -521.19627 0 381100 -521.19627 -521.19627 -0.71311182 -0.5565135 -0.60566559 -0.97715638 -521.19627 0 381200 -521.19627 -521.19627 -0.21410006 -0.92274174 0.20801703 0.072424515 -521.19627 0 381300 -521.19627 -521.19627 0.052099392 0.034344593 0.17390611 -0.05195253 -521.19627 0 381400 -521.19627 -521.19627 -0.013390206 -0.026038824 0.024709558 -0.038841353 -521.19627 0 381500 -521.19627 -521.19627 0.00077888328 0.00095064637 0.00079518485 0.00059081862 -521.19627 0 381600 -521.19627 -521.19627 5.7988607e-08 1.3538554e-06 -1.3651513e-06 1.8526169e-07 -521.19627 0 381700 -521.19627 -521.19627 -7.6770602e-08 -1.2372872e-07 -4.2060743e-08 -6.452234e-08 -521.19627 0 381703 -521.19627 -521.19627 -7.4327535e-09 -4.8224962e-09 -1.0725517e-08 -6.7502479e-09 -521.19627 0 Loop time of 2.02694 on 1 procs for 952 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 = -521.194657205 -521.196270175 -521.196270175 Force two-norm initial, final = 0.405748 1.12445e-11 Force max component initial, final = 0.353766 8.02369e-12 Final line search alpha, max atom move = 1 8.02369e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7185 | 1.7185 | 1.7185 | 0.0 | 84.78 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 2.09 Comm | 0.063726 | 0.063726 | 0.063726 | 0.0 | 3.14 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.06 Other | | 0.2009 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 381703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381703 -521.20962 -521.20962 -321.59515 -51.758594 -177.84057 -735.18629 -521.20962 0 381800 -521.21225 -521.21225 -7.4182204 0.21454786 -9.6928763 -12.776333 -521.21225 0 381900 -521.21226 -521.21226 -4.5304572 -3.7830899 -5.7597638 -4.0485178 -521.21226 0 382000 -521.21226 -521.21226 -3.3324827 -4.3761541 -2.9203844 -2.7009096 -521.21226 0 382100 -521.21226 -521.21226 -5.6147501 -0.92415352 -0.59192846 -15.328168 -521.21226 0 382200 -521.21226 -521.21226 0.0020018123 -0.010305792 -0.00068640056 0.01699763 -521.21226 0 382225 -521.21226 -521.21226 -0.00032009035 0.0058008993 -0.10458738 0.097826205 -521.21226 0 Loop time of 0.660817 on 1 procs for 522 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 = -521.209619711 -521.212261049 -521.212261049 Force two-norm initial, final = 0.593478 0.00011128 Force max component initial, final = 0.549982 7.82203e-05 Final line search alpha, max atom move = 1 7.82203e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53728 | 0.53728 | 0.53728 | 0.0 | 81.31 Neigh | 0.053895 | 0.053895 | 0.053895 | 0.0 | 8.16 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 2.84 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.05028 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 382225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382225 -521.22812 -521.22812 -323.36884 16.332679 -126.56535 -859.87385 -521.22812 0 382300 -521.23133 -521.23133 -87.658565 -79.66052 -73.819146 -109.49603 -521.23133 0 382400 -521.23134 -521.23134 1.7668983 1.7114825 1.8891226 1.70009 -521.23134 0 382500 -521.23134 -521.23134 0.2252244 0.32933655 0.52864159 -0.18230493 -521.23134 0 382600 -521.23134 -521.23134 0.17230372 0.050949631 0.13937001 0.32659152 -521.23134 0 382700 -521.23134 -521.23134 0.0056155413 0.0054794873 0.0076221711 0.0037449656 -521.23134 0 382800 -521.23134 -521.23134 -1.5460267e-06 -1.5304577e-05 2.8215908e-05 -1.7549411e-05 -521.23134 0 382871 -521.23134 -521.23134 -2.2646155e-06 -3.5918908e-06 -1.5051724e-06 -1.6967833e-06 -521.23134 0 Loop time of 1.07967 on 1 procs for 646 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 = -521.228116745 -521.231340894 -521.231340894 Force two-norm initial, final = 0.676976 4.05805e-09 Force max component initial, final = 0.643102 2.68545e-09 Final line search alpha, max atom move = 1 2.68545e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88112 | 0.88112 | 0.88112 | 0.0 | 81.61 Neigh | 0.047856 | 0.047856 | 0.047856 | 0.0 | 4.43 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 3.42 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.113 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 382871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382871 -521.24983 -521.24983 -233.65321 137.47897 -19.481679 -818.95693 -521.24983 0 382900 -521.25251 -521.25251 45.933256 22.403267 100.73932 14.657185 -521.25251 0 383000 -521.25284 -521.25284 -13.196182 -12.564664 -13.902171 -13.121711 -521.25284 0 383100 -521.25285 -521.25285 1.5010412 1.7985046 1.7164344 0.98818451 -521.25285 0 383200 -521.25285 -521.25285 0.6268091 0.99435886 0.12872043 0.75734802 -521.25285 0 383300 -521.25285 -521.25285 0.0065885164 0.0018525753 0.052378904 -0.03446593 -521.25285 0 383400 -521.25285 -521.25285 0.010008004 0.011420072 0.0098405751 0.0087633655 -521.25285 0 383500 -521.25285 -521.25285 0.00049640607 0.00035644505 0.0006691692 0.00046360396 -521.25285 0 383600 -521.25285 -521.25285 8.0023152e-07 4.2652514e-05 1.3225009e-05 -5.3476829e-05 -521.25285 0 383700 -521.25285 -521.25285 5.2363475e-08 1.6140178e-07 6.6248822e-08 -7.0560176e-08 -521.25285 0 383711 -521.25285 -521.25285 -1.3475973e-08 -1.7113698e-08 4.5520888e-09 -2.786631e-08 -521.25285 0 Loop time of 1.41934 on 1 procs for 840 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 = -521.249825556 -521.252848492 -521.252848492 Force two-norm initial, final = 0.648191 2.65351e-11 Force max component initial, final = 0.612338 2.08387e-11 Final line search alpha, max atom move = 1 2.08387e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 82.50 Neigh | 0.069136 | 0.069136 | 0.069136 | 0.0 | 4.87 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 2.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.1469 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 383711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383711 -521.27144 -521.27144 -108.18604 220.77904 108.75993 -654.0971 -521.27144 0 383800 -521.27366 -521.27366 -189.38939 -166.0229 -179.04788 -223.0974 -521.27366 0 383900 -521.27368 -521.27368 1.003134 0.69702873 0.75866577 1.5537075 -521.27368 0 384000 -521.27369 -521.27369 -0.19009746 -0.018234747 -0.41231749 -0.13974014 -521.27369 0 384100 -521.27369 -521.27369 0.25090975 0.35511621 0.20561208 0.19200098 -521.27369 0 384200 -521.27369 -521.27369 -0.0011843946 0.010127078 -0.0073787512 -0.0063015106 -521.27369 0 384226 -521.27369 -521.27369 -0.00014357543 0.0018668885 -0.0014454477 -0.0008521671 -521.27369 0 Loop time of 0.633714 on 1 procs for 515 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 = -521.271439883 -521.27368551 -521.27368551 Force two-norm initial, final = 0.547993 5.96164e-06 Force max component initial, final = 0.488959 1.39517e-06 Final line search alpha, max atom move = 1 1.39517e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49773 | 0.49773 | 0.49773 | 0.0 | 78.54 Neigh | 0.069096 | 0.069096 | 0.069096 | 0.0 | 10.90 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.83 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.04834 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 384226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384226 -521.28936 -521.28936 -0.73746905 256.32695 204.87646 -463.41581 -521.28936 0 384300 -521.29069 -521.29069 -59.125019 -85.150944 -54.145994 -38.078118 -521.29069 0 384400 -521.29069 -521.29069 -0.56983226 -0.63245805 -0.090911203 -0.98612754 -521.29069 0 384500 -521.29069 -521.29069 0.004002427 0.0043209282 0.0045425243 0.0031438286 -521.29069 0 384600 -521.29069 -521.29069 -6.9901643e-09 -3.3452827e-07 3.463102e-07 -3.2752424e-08 -521.29069 0 384696 -521.29069 -521.29069 9.6221308e-09 -8.6888294e-09 3.5220609e-09 3.4033161e-08 -521.29069 0 Loop time of 0.528604 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.289362107 -521.290689361 -521.290689361 Force two-norm initial, final = 0.443848 2.9287e-11 Force max component initial, final = 0.34636 2.54403e-11 Final line search alpha, max atom move = 1 2.54403e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43719 | 0.43719 | 0.43719 | 0.0 | 82.71 Neigh | 0.030573 | 0.030573 | 0.030573 | 0.0 | 5.78 Comm | 0.016035 | 0.016035 | 0.016035 | 0.0 | 3.03 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04426 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 384696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384696 -521.30349 -521.30349 43.591526 197.57011 246.94357 -313.7391 -521.30349 0 384700 -521.30356 -521.30356 -341.02136 -224.8055 -160.6123 -637.64629 -521.30356 0 384800 -521.30407 -521.30407 -2.5092679 8.4150721 5.1312961 -21.074172 -521.30407 0 384900 -521.30407 -521.30407 -1.9770506 -2.3780316 -1.3697397 -2.1833805 -521.30407 0 385000 -521.30407 -521.30407 -0.96336587 -0.92929801 -0.86689669 -1.0939029 -521.30407 0 385100 -521.30407 -521.30407 -0.93811804 -0.42816977 -0.60916734 -1.777017 -521.30407 0 385200 -521.30407 -521.30407 -0.36959313 -0.86338035 -0.50431009 0.25891105 -521.30407 0 385300 -521.30407 -521.30407 -0.44467775 -0.15892772 -0.10893287 -1.0661727 -521.30407 0 385400 -521.30407 -521.30407 0.039828555 -0.034757514 0.19329844 -0.039055265 -521.30407 0 385500 -521.30407 -521.30407 -0.046000312 -0.016544546 -0.032237998 -0.089218394 -521.30407 0 385600 -521.30407 -521.30407 -0.033635264 -0.040261464 -0.043984658 -0.016659672 -521.30407 0 385700 -521.30407 -521.30407 -0.043368503 -0.031983823 -0.045962348 -0.052159337 -521.30407 0 385800 -521.30407 -521.30407 1.3921909e-07 -2.768506e-05 2.9530089e-05 -1.4273717e-06 -521.30407 0 385900 -521.30407 -521.30407 3.6791628e-08 -4.7592562e-07 8.734078e-07 -2.871073e-07 -521.30407 0 385966 -521.30407 -521.30407 1.9277162e-09 1.6867632e-08 4.6816323e-09 -1.5766116e-08 -521.30407 0 Loop time of 1.70512 on 1 procs for 1270 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 = -521.303491282 -521.304073437 -521.304073437 Force two-norm initial, final = 0.343463 2.32382e-11 Force max component initial, final = 0.234465 1.26041e-11 Final line search alpha, max atom move = 1 1.26041e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 83.42 Neigh | 0.050566 | 0.050566 | 0.050566 | 0.0 | 2.97 Comm | 0.071127 | 0.071127 | 0.071127 | 0.0 | 4.17 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.07 Other | | 0.1595 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 385966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385966 -521.31732 -521.31732 1.2082244 -42.451983 236.17839 -190.10173 -521.31732 0 386000 -521.31744 -521.31744 -19.269731 -19.027616 -4.0887561 -34.692821 -521.31744 0 386100 -521.31746 -521.31746 -2.7925579 -1.7191793 -2.6082339 -4.0502603 -521.31746 0 386200 -521.31746 -521.31746 -1.7209486 -1.7748374 -2.7193006 -0.66870782 -521.31746 0 386300 -521.31746 -521.31746 -1.6203092 -2.1404066 -0.66475573 -2.0557653 -521.31746 0 386400 -521.31746 -521.31746 -0.0074850952 -0.026530674 0.087771671 -0.083696283 -521.31746 0 386500 -521.31746 -521.31746 -0.012709259 0.0032401394 -0.12600029 0.084632373 -521.31746 0 386556 -521.31746 -521.31746 -0.013893269 -0.05480483 0.051050975 -0.037925951 -521.31746 0 Loop time of 0.635821 on 1 procs for 590 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 = -521.317323138 -521.317464134 -521.317464134 Force two-norm initial, final = 0.23185 7.54871e-05 Force max component initial, final = 0.176491 4.09537e-05 Final line search alpha, max atom move = 1 4.09537e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53499 | 0.53499 | 0.53499 | 0.0 | 84.14 Neigh | 0.02071 | 0.02071 | 0.02071 | 0.0 | 3.26 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 2.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.06135 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 386556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386556 -521.33343 -521.33343 -60.613081 -345.74466 189.93979 -26.03438 -521.33343 0 386600 -521.33348 -521.33348 2.764159 13.522053 -5.4424095 0.21283359 -521.33348 0 386700 -521.33348 -521.33348 2.9877139 3.5106072 3.2288893 2.2236451 -521.33348 0 386763 -521.33348 -521.33348 -0.017734786 -0.019554242 -0.018065656 -0.015584461 -521.33348 0 Loop time of 0.34879 on 1 procs for 207 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 = -521.333434973 -521.33348322 -521.33348322 Force two-norm initial, final = 0.296276 2.42429e-05 Force max component initial, final = 0.258357 1.46133e-05 Final line search alpha, max atom move = 1 1.46133e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 87.79 Neigh | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.24 Comm | 0.0062573 | 0.0062573 | 0.0062573 | 0.0 | 1.79 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.06 Other | | 0.03523 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 386763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386763 -521.34988 -521.34988 -47.755109 -476.05782 123.53767 209.25482 -521.34988 0 386800 -521.35027 -521.35027 5.0270502 5.7209466 4.6857731 4.6744309 -521.35027 0 386900 -521.35028 -521.35028 -2.6288551 -1.5032082 -0.90024195 -5.4831151 -521.35028 0 387000 -521.35028 -521.35028 -2.0352307 -2.4221953 -1.422214 -2.2612827 -521.35028 0 387100 -521.35028 -521.35028 -1.048381 -1.2152075 -1.1440101 -0.78592539 -521.35028 0 387200 -521.35029 -521.35029 0.082165099 -0.88306413 0.6760541 0.45350534 -521.35029 0 387300 -521.35029 -521.35029 -0.047850805 -0.2045319 0.050661087 0.010318399 -521.35029 0 387400 -521.35029 -521.35029 0.076021526 0.11819065 -0.051331563 0.16120549 -521.35029 0 387500 -521.35029 -521.35029 0.12905061 0.14533138 0.11716372 0.12465671 -521.35029 0 387505 -521.35029 -521.35029 -0.0015067258 -0.041664646 0.076945438 -0.039800969 -521.35029 0 Loop time of 0.969528 on 1 procs for 742 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 = -521.349879906 -521.350285108 -521.350285108 Force two-norm initial, final = 0.406772 7.76455e-05 Force max component initial, final = 0.35573 5.74947e-05 Final line search alpha, max atom move = 1 5.74947e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80487 | 0.80487 | 0.80487 | 0.0 | 83.02 Neigh | 0.045406 | 0.045406 | 0.045406 | 0.0 | 4.68 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 3.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.07977 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 387505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387505 -521.36202 -521.36202 32.852405 -398.38339 51.097024 445.84358 -521.36202 0 387600 -521.36317 -521.36317 6.8033568 -1.8991162 5.9353739 16.373813 -521.36317 0 387700 -521.36317 -521.36317 0.3008099 0.57695115 0.24985322 0.075625323 -521.36317 0 387800 -521.36317 -521.36317 -3.2487869e-05 0.00021040837 -0.00088438368 0.00057651171 -521.36317 0 387900 -521.36317 -521.36317 -3.4673953e-07 -3.5770799e-07 -3.4087885e-07 -3.4163175e-07 -521.36317 0 387985 -521.36317 -521.36317 -3.0493163e-08 -1.3828668e-07 1.2347813e-08 3.4459383e-08 -521.36317 0 Loop time of 1.04848 on 1 procs for 480 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 = -521.362016673 -521.36317214 -521.36317214 Force two-norm initial, final = 0.468348 1.1208e-10 Force max component initial, final = 0.333164 1.0336e-10 Final line search alpha, max atom move = 1 1.0336e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9014 | 0.9014 | 0.9014 | 0.0 | 85.97 Neigh | 0.032727 | 0.032727 | 0.032727 | 0.0 | 3.12 Comm | 0.048679 | 0.048679 | 0.048679 | 0.0 | 4.64 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.06501 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 387985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387985 -521.36699 -521.36699 88.168914 -304.42732 -9.7524224 578.68649 -521.36699 0 388000 -521.36866 -521.36866 -276.5028 -195.328 -194.12898 -440.05142 -521.36866 0 388100 -521.36884 -521.36884 2.4093181 3.3397852 1.4515763 2.4365926 -521.36884 0 388200 -521.36884 -521.36884 0.17619629 -0.033639277 0.37828581 0.18394232 -521.36884 0 388300 -521.36884 -521.36884 0.71403453 -0.13490814 0.56622322 1.7107885 -521.36884 0 388400 -521.36884 -521.36884 -0.0118615 -0.044885765 0.0037098585 0.0055914056 -521.36884 0 388500 -521.36884 -521.36884 -5.1406981e-06 2.7035944e-05 0.00015188811 -0.00019434615 -521.36884 0 388506 -521.36884 -521.36884 4.5045293e-07 -1.1762571e-06 -6.0935897e-06 8.6212056e-06 -521.36884 0 Loop time of 1.07907 on 1 procs for 521 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 = -521.366991266 -521.368838677 -521.368838677 Force two-norm initial, final = 0.519985 2.16608e-08 Force max component initial, final = 0.432468 6.44209e-09 Final line search alpha, max atom move = 1 6.44209e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94352 | 0.94352 | 0.94352 | 0.0 | 87.44 Neigh | 0.039024 | 0.039024 | 0.039024 | 0.0 | 3.62 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 1.98 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.06 Other | | 0.0744 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 388506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388506 -521.36461 -521.36461 83.058814 -300.23212 -35.731699 585.14026 -521.36461 0 388600 -521.36673 -521.36673 1.2192794 2.1493708 0.81316397 0.69530327 -521.36673 0 388700 -521.36673 -521.36673 -0.47239459 -0.71065509 -0.72311854 0.016589866 -521.36673 0 388800 -521.36673 -521.36673 -0.21591239 -0.17360773 -0.38239633 -0.0917331 -521.36673 0 388900 -521.36673 -521.36673 -0.14747859 -0.2024907 -0.096936183 -0.14300888 -521.36673 0 389000 -521.36673 -521.36673 -0.025558175 -0.026419721 -0.025662036 -0.024592767 -521.36673 0 389100 -521.36673 -521.36673 0.00028202524 0.0012512364 -0.0065949135 0.0061897529 -521.36673 0 389200 -521.36673 -521.36673 0.0020926242 0.0020721721 0.0019853184 0.0022203822 -521.36673 0 389300 -521.36673 -521.36673 -6.1063105e-09 1.4880043e-09 -1.1096235e-08 -8.7107004e-09 -521.36673 0 389309 -521.36673 -521.36673 -5.4445826e-08 3.0998466e-08 -6.696585e-09 -1.8763936e-07 -521.36673 0 Loop time of 1.15328 on 1 procs for 803 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 = -521.364614074 -521.366726896 -521.366726896 Force two-norm initial, final = 0.53048 1.42718e-10 Force max component initial, final = 0.437337 1.40226e-10 Final line search alpha, max atom move = 1 1.40226e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 87.84 Neigh | 0.013423 | 0.013423 | 0.013423 | 0.0 | 1.16 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.57 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.08 Other | | 0.09609 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 389309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389309 -521.35496 -521.35496 93.10399 -252.0563 -19.247527 550.61579 -521.35496 0 389400 -521.35706 -521.35706 -7.7836022 -15.804484 -12.567743 5.0214203 -521.35706 0 389500 -521.35706 -521.35706 0.2930982 0.24667556 0.2770308 0.35558824 -521.35706 0 389600 -521.35706 -521.35706 0.027340759 0.024677677 0.040723732 0.016620867 -521.35706 0 389700 -521.35706 -521.35706 -0.012988086 -0.0078008173 0.0032778061 -0.034441246 -521.35706 0 389712 -521.35706 -521.35706 -0.0031929045 0.0070318824 0.001252251 -0.017862847 -521.35706 0 Loop time of 1.06816 on 1 procs for 403 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 = -521.354959392 -521.357062443 -521.357062443 Force two-norm initial, final = 0.496746 1.60616e-05 Force max component initial, final = 0.411575 1.33508e-05 Final line search alpha, max atom move = 1 1.33508e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82222 | 0.82222 | 0.82222 | 0.0 | 76.98 Neigh | 0.04202 | 0.04202 | 0.04202 | 0.0 | 3.93 Comm | 0.071789 | 0.071789 | 0.071789 | 0.0 | 6.72 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.05 Other | | 0.1315 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 389712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389712 -521.33739 -521.33739 156.87159 -110.7998 23.266479 558.14809 -521.33739 0 389800 -521.33941 -521.33941 -0.37517559 -1.4533562 -0.67763292 1.0054623 -521.33941 0 389900 -521.33942 -521.33942 -1.8194628 -1.9078716 -2.0231514 -1.5273655 -521.33942 0 390000 -521.33942 -521.33942 -9.5904557e-05 -0.0013156366 0.0016204653 -0.00059254231 -521.33942 0 390100 -521.33942 -521.33942 5.3814171e-06 -1.7170464e-05 -6.416147e-05 9.7476185e-05 -521.33942 0 390167 -521.33942 -521.33942 -4.7300186e-08 -1.4313039e-07 4.1872966e-08 -4.0643134e-08 -521.33942 0 Loop time of 0.985499 on 1 procs for 455 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 = -521.337388607 -521.339415119 -521.339415119 Force two-norm initial, final = 0.471724 1.19772e-10 Force max component initial, final = 0.417246 1.07015e-10 Final line search alpha, max atom move = 1 1.07015e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78933 | 0.78933 | 0.78933 | 0.0 | 80.09 Neigh | 0.088186 | 0.088186 | 0.088186 | 0.0 | 8.95 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 1.67 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.091 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 390167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390167 -521.31151 -521.31151 243.01213 32.476824 67.717365 628.8422 -521.31151 0 390200 -521.31336 -521.31336 -8.2268793 -43.36523 -78.115441 96.800033 -521.31336 0 390300 -521.31342 -521.31342 -0.38276028 0.55674818 -3.6849089 1.9798799 -521.31342 0 390400 -521.31342 -521.31342 -0.058813025 -0.35237063 0.88261601 -0.70668446 -521.31342 0 390500 -521.31342 -521.31342 0.0041216751 0.0089868814 0.0033775763 5.6751104e-07 -521.31342 0 390559 -521.31342 -521.31342 -1.1376932e-05 -3.9359324e-05 -0.00013498156 0.00014021009 -521.31342 0 Loop time of 0.444856 on 1 procs for 392 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.311511242 -521.313423639 -521.313423639 Force two-norm initial, final = 0.511565 5.84727e-07 Force max component initial, final = 0.470144 1.35005e-07 Final line search alpha, max atom move = 1 1.35005e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35952 | 0.35952 | 0.35952 | 0.0 | 80.82 Neigh | 0.035527 | 0.035527 | 0.035527 | 0.0 | 7.99 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 3.10 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.08 Other | | 0.03558 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 390559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390559 -521.27858 -521.27858 315.72475 115.74143 100.76965 730.66317 -521.27858 0 390600 -521.28025 -521.28025 6.6641472 -27.281762 48.935327 -1.6611229 -521.28025 0 390700 -521.28031 -521.28031 1.0596924 1.5646263 2.0032606 -0.38880958 -521.28031 0 390800 -521.28031 -521.28031 -0.016182182 -0.27865035 0.2134001 0.016703713 -521.28031 0 390900 -521.28031 -521.28031 -0.0080579014 -0.0083684227 -0.0079639514 -0.00784133 -521.28031 0 391000 -521.28031 -521.28031 1.2716324e-07 2.1963183e-07 1.9806586e-08 1.4205131e-07 -521.28031 0 391055 -521.28031 -521.28031 2.0841159e-08 -1.0330686e-08 7.1426515e-08 1.4276481e-09 -521.28031 0 Loop time of 0.701646 on 1 procs for 496 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 = -521.278579586 -521.28031131 -521.28031131 Force two-norm initial, final = 0.58496 5.7965e-11 Force max component initial, final = 0.546339 5.34172e-11 Final line search alpha, max atom move = 1 5.34172e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54253 | 0.54253 | 0.54253 | 0.0 | 77.32 Neigh | 0.036421 | 0.036421 | 0.036421 | 0.0 | 5.19 Comm | 0.032646 | 0.032646 | 0.032646 | 0.0 | 4.65 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.0894 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 391055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391055 -521.24203 -521.24203 351.23614 145.7315 118.78275 789.19418 -521.24203 0 391100 -521.24341 -521.24341 42.159971 47.647406 51.486945 27.345561 -521.24341 0 391200 -521.24346 -521.24346 1.2147321 0.92968067 2.287105 0.4274106 -521.24346 0 391300 -521.24346 -521.24346 0.10378721 0.11116454 0.19266903 0.0075280757 -521.24346 0 391400 -521.24346 -521.24346 0.52529692 0.84655886 0.19903507 0.53029682 -521.24346 0 391500 -521.24346 -521.24346 -0.0040132783 0.072593579 -0.059954753 -0.024678661 -521.24346 0 391600 -521.24346 -521.24346 0.1741148 0.12977169 0.19636313 0.19620957 -521.24346 0 391700 -521.24346 -521.24346 -0.18574127 -0.2979989 -0.1434854 -0.11573952 -521.24346 0 391800 -521.24346 -521.24346 0.00014589598 0.0028491732 -0.003817527 0.0014060417 -521.24346 0 391900 -521.24346 -521.24346 -3.2752194e-09 -7.346273e-08 9.8363637e-08 -3.4726565e-08 -521.24346 0 391998 -521.24346 -521.24346 3.5142832e-08 6.0168985e-08 1.1140913e-08 3.4118598e-08 -521.24346 0 Loop time of 1.18891 on 1 procs for 943 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.242033743 -521.243460931 -521.243460931 Force two-norm initial, final = 0.6243 5.32296e-11 Force max component initial, final = 0.590191 4.5004e-11 Final line search alpha, max atom move = 1 4.5004e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 85.33 Neigh | 0.040649 | 0.040649 | 0.040649 | 0.0 | 3.42 Comm | 0.030381 | 0.030381 | 0.030381 | 0.0 | 2.56 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.08 Other | | 0.1023 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 391998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391998 -521.20678 -521.20678 351.25798 173.02296 125.39882 755.35215 -521.20678 0 392000 -521.20683 -521.20683 -57.08296 -33.981428 -29.601468 -107.66598 -521.20683 0 392100 -521.20778 -521.20778 2.6441712 2.4788597 6.5850405 -1.1313865 -521.20778 0 392200 -521.20779 -521.20779 5.8964105 7.3644659 12.971582 -2.6468168 -521.20779 0 392300 -521.20779 -521.20779 2.1985956 4.2719118 3.0499683 -0.72609321 -521.20779 0 392400 -521.20779 -521.20779 2.3812498 0.88922408 3.5679984 2.6865271 -521.20779 0 392500 -521.20779 -521.20779 -0.64222356 0.31485072 -1.6732156 -0.56830576 -521.20779 0 392600 -521.20779 -521.20779 -0.047031041 0.55512569 -0.25638184 -0.43983698 -521.20779 0 392700 -521.20779 -521.20779 -0.41634397 -0.51168901 -0.4179976 -0.3193453 -521.20779 0 392800 -521.20779 -521.20779 0.0034574888 0.071997123 -0.01347038 -0.048154276 -521.20779 0 392900 -521.20779 -521.20779 -8.4454527e-05 0.00042943963 -0.0014826873 0.0007998841 -521.20779 0 393000 -521.20779 -521.20779 -0.0003266594 -0.001004993 0.00018499071 -0.00015997594 -521.20779 0 393100 -521.20779 -521.20779 -1.3546442e-07 9.07864e-07 -4.8449872e-07 -8.2975854e-07 -521.20779 0 393197 -521.20779 -521.20779 6.7860319e-08 1.3055311e-07 -1.0459469e-08 8.3487316e-08 -521.20779 0 Loop time of 1.40476 on 1 procs for 1199 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 = -521.206779343 -521.207791515 -521.207791515 Force two-norm initial, final = 0.598093 1.1638e-10 Force max component initial, final = 0.564971 9.76621e-11 Final line search alpha, max atom move = 1 9.76621e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1862 | 1.1862 | 1.1862 | 0.0 | 84.44 Neigh | 0.032807 | 0.032807 | 0.032807 | 0.0 | 2.34 Comm | 0.053821 | 0.053821 | 0.053821 | 0.0 | 3.83 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.08 Other | | 0.1305 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 393197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393197 -521.17803 -521.17803 330.77921 225.80733 107.6662 658.8641 -521.17803 0 393200 -521.17807 -521.17807 70.082485 74.267324 80.323047 55.657084 -521.17807 0 393300 -521.17863 -521.17863 -12.224829 -12.370363 -25.024184 0.72005912 -521.17863 0 393400 -521.17864 -521.17864 1.7492505 3.2501026 1.8953271 0.10232184 -521.17864 0 393500 -521.17864 -521.17864 0.24864196 0.29435398 0.4460126 0.005559297 -521.17864 0 393600 -521.17864 -521.17864 -0.029422907 -0.015468653 -0.034342507 -0.038457562 -521.17864 0 393700 -521.17864 -521.17864 -0.0040270764 -0.008028967 0.00014160409 -0.0041938661 -521.17864 0 393800 -521.17864 -521.17864 6.0005836e-05 0.00013360298 1.7423389e-05 2.8991143e-05 -521.17864 0 393858 -521.17864 -521.17864 -7.7838178e-05 -7.2074194e-05 -7.9989168e-05 -8.1451171e-05 -521.17864 0 Loop time of 1.57642 on 1 procs for 661 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 = -521.178030059 -521.178635694 -521.178635694 Force two-norm initial, final = 0.533071 1.06053e-07 Force max component initial, final = 0.492875 6.09298e-08 Final line search alpha, max atom move = 1 6.09298e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 83.90 Neigh | 0.065827 | 0.065827 | 0.065827 | 0.0 | 4.18 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 2.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.04 Other | | 0.1276 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 73 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393858 -521.15994 -521.15994 300.89011 295.85265 51.379227 555.43844 -521.15994 0 393900 -521.16025 -521.16025 4.0264654 20.052951 -9.1555761 1.1820208 -521.16025 0 394000 -521.16026 -521.16026 -0.15344862 -0.08970819 0.15496516 -0.52560282 -521.16026 0 394100 -521.16026 -521.16026 -0.24806065 -0.20265298 -0.14334819 -0.39818077 -521.16026 0 394200 -521.16026 -521.16026 -0.034509456 -0.0049820064 -0.12340517 0.024858811 -521.16026 0 394300 -521.16026 -521.16026 -1.0041595e-06 8.392741e-05 -0.00032599392 0.00023905404 -521.16026 0 394400 -521.16026 -521.16026 -2.3294577e-06 6.8029853e-07 -3.5413271e-06 -4.1273446e-06 -521.16026 0 394475 -521.16026 -521.16026 2.096572e-08 1.4616295e-08 6.7887312e-08 -1.9606445e-08 -521.16026 0 Loop time of 0.835919 on 1 procs for 617 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 = -521.159943507 -521.160264161 -521.160264161 Force two-norm initial, final = 0.474931 5.4794e-11 Force max component initial, final = 0.415561 5.08e-11 Final line search alpha, max atom move = 1 5.08e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74153 | 0.74153 | 0.74153 | 0.0 | 88.71 Neigh | 0.0061493 | 0.0061493 | 0.0061493 | 0.0 | 0.74 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.48 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.06666 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 : 394475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394475 -521.15402 -521.15402 257.75845 355.07631 -23.533329 441.73236 -521.15402 0 394500 -521.15416 -521.15416 -7.0952586 -12.130651 2.108386 -11.26351 -521.15416 0 394600 -521.15419 -521.15419 3.0738707 5.8240119 2.8140896 0.58351056 -521.15419 0 394700 -521.15419 -521.15419 -0.94667901 0.55166619 -1.6337695 -1.7579337 -521.15419 0 394800 -521.15419 -521.15419 -0.40812466 -0.082072354 -0.79397876 -0.34832287 -521.15419 0 394900 -521.15419 -521.15419 -0.0096827601 -0.014706738 -0.0063849177 -0.0079566241 -521.15419 0 395000 -521.15419 -521.15419 -0.0029896273 -0.0046363727 0.011764002 -0.016096512 -521.15419 0 395001 -521.15419 -521.15419 0.05835298 0.059837134 0.071710099 0.043511706 -521.15419 0 Loop time of 1.08914 on 1 procs for 526 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 = -521.154017395 -521.154191833 -521.154191833 Force two-norm initial, final = 0.426374 7.75938e-05 Force max component initial, final = 0.330527 5.36661e-05 Final line search alpha, max atom move = 1 5.36661e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89546 | 0.89546 | 0.89546 | 0.0 | 82.22 Neigh | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.79 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 3.16 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.1282 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 : 395001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395001 -521.15833 -521.15833 175.16328 351.08151 -86.869524 261.27786 -521.15833 0 395100 -521.1585 -521.1585 0.82995242 0.94884415 1.7218737 -0.18086056 -521.1585 0 395200 -521.1585 -521.1585 0.0072026453 0.11043653 -0.34437846 0.25554987 -521.1585 0 395300 -521.1585 -521.1585 0.0012502038 0.0012211448 0.0011877129 0.0013417537 -521.1585 0 395371 -521.1585 -521.1585 -1.1080129e-05 -1.1254261e-05 -1.1452367e-05 -1.0533759e-05 -521.1585 0 Loop time of 0.658124 on 1 procs for 370 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 = -521.158331561 -521.158504034 -521.158504034 Force two-norm initial, final = 0.339303 1.43774e-08 Force max component initial, final = 0.262719 8.57097e-09 Final line search alpha, max atom move = 1 8.57097e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52785 | 0.52785 | 0.52785 | 0.0 | 80.21 Neigh | 0.065714 | 0.065714 | 0.065714 | 0.0 | 9.99 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 2.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Other | | 0.05034 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 395371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395371 -521.16879 -521.16879 27.223812 239.39871 -138.04707 -19.680197 -521.16879 0 395400 -521.16923 -521.16923 -47.845606 -0.16907589 -110.18049 -33.187247 -521.16923 0 395500 -521.16925 -521.16925 4.666537 1.3567109 6.1197977 6.5231023 -521.16925 0 395600 -521.16925 -521.16925 1.5334361 0.47113127 1.3957624 2.7334146 -521.16925 0 395700 -521.16925 -521.16925 1.7041262 0.57527732 1.4489875 3.0881139 -521.16925 0 395800 -521.16925 -521.16925 -0.89707896 -1.1395864 -0.76811423 -0.78353629 -521.16925 0 395900 -521.16925 -521.16925 0.13806058 0.07996117 0.25788574 0.076334821 -521.16925 0 396000 -521.16925 -521.16925 -0.0075787111 -0.041971563 -0.098997032 0.11823246 -521.16925 0 396100 -521.16925 -521.16925 0.040649745 0.03401213 0.049906251 0.038030854 -521.16925 0 396200 -521.16925 -521.16925 -0.0092015895 -0.0050041892 -0.010977688 -0.011622891 -521.16925 0 396300 -521.16925 -521.16925 1.5161832e-06 -1.4164094e-05 -2.0906417e-05 3.9619061e-05 -521.16925 0 396400 -521.16925 -521.16925 1.799762e-05 -5.9452008e-05 6.187941e-05 5.1565459e-05 -521.16925 0 396500 -521.16925 -521.16925 -6.9847705e-09 -8.2360522e-08 9.2082624e-08 -3.0676414e-08 -521.16925 0 396533 -521.16925 -521.16925 -1.7457437e-08 -1.6203549e-08 -1.3803155e-08 -2.2365607e-08 -521.16925 0 Loop time of 2.72677 on 1 procs for 1162 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 = -521.168788836 -521.169246503 -521.169246503 Force two-norm initial, final = 0.227615 2.68052e-11 Force max component initial, final = 0.179152 1.67372e-11 Final line search alpha, max atom move = 1 1.67372e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3395 | 2.3395 | 2.3395 | 0.0 | 85.80 Neigh | 0.043718 | 0.043718 | 0.043718 | 0.0 | 1.60 Comm | 0.055598 | 0.055598 | 0.055598 | 0.0 | 2.04 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.05 Other | | 0.2863 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 396533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396533 -521.18189 -521.18189 -157.99677 69.472999 -182.22707 -361.23623 -521.18189 0 396600 -521.18307 -521.18307 -108.07777 -90.105966 -17.31157 -216.81577 -521.18307 0 396700 -521.1831 -521.1831 -0.76499491 1.2597678 4.6721012 -8.2268537 -521.1831 0 396800 -521.1831 -521.1831 0.166859 0.73832664 -0.39573883 0.1579892 -521.1831 0 396900 -521.1831 -521.1831 -0.11755183 -0.12597844 -0.11900526 -0.10767181 -521.1831 0 397000 -521.1831 -521.1831 1.4601177e-06 1.5348145e-06 2.8506173e-07 2.5604767e-06 -521.1831 0 397071 -521.1831 -521.1831 -4.1928519e-08 -4.3449187e-08 -3.6403555e-08 -4.5932817e-08 -521.1831 0 Loop time of 1.13184 on 1 procs for 538 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 = -521.181888325 -521.183101834 -521.183101834 Force two-norm initial, final = 0.334525 6.32848e-11 Force max component initial, final = 0.270317 3.43727e-11 Final line search alpha, max atom move = 1 3.43727e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92151 | 0.92151 | 0.92151 | 0.0 | 81.42 Neigh | 0.052317 | 0.052317 | 0.052317 | 0.0 | 4.62 Comm | 0.066949 | 0.066949 | 0.066949 | 0.0 | 5.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.09035 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 397071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397071 -521.19693 -521.19693 -305.3031 -37.52643 -205.44552 -672.93736 -521.19693 0 397100 -521.19888 -521.19888 91.837538 62.853651 224.87666 -12.217693 -521.19888 0 397200 -521.19922 -521.19922 -14.066393 -24.12192 9.3329835 -27.410243 -521.19922 0 397300 -521.19924 -521.19924 0.81519017 8.9682539 5.2165905 -11.739274 -521.19924 0 397400 -521.19924 -521.19924 0.80967526 -0.21677409 1.0394191 1.6063808 -521.19924 0 397500 -521.19924 -521.19924 -0.56925853 -0.62333981 -0.18353745 -0.90089834 -521.19924 0 397600 -521.19924 -521.19924 -0.17675879 -0.32630052 0.0560069 -0.25998274 -521.19924 0 397700 -521.19924 -521.19924 -0.13306134 -0.28543926 -0.051413646 -0.062331117 -521.19924 0 397800 -521.19924 -521.19924 0.1789551 0.020156153 0.13427282 0.38243632 -521.19924 0 397900 -521.19924 -521.19924 -0.032772413 -0.028403458 -0.018110079 -0.051803703 -521.19924 0 398000 -521.19924 -521.19924 -4.5834523e-05 -5.1118135e-05 -1.773091e-05 -6.8654523e-05 -521.19924 0 398100 -521.19924 -521.19924 -0.000218709 -0.000292119 0.00019982256 -0.00056383057 -521.19924 0 398200 -521.19924 -521.19924 8.2833453e-09 9.188381e-09 1.3055472e-08 2.6061826e-09 -521.19924 0 398210 -521.19924 -521.19924 -1.670412e-08 -5.000091e-08 -1.9057919e-11 -9.239226e-11 -521.19924 0 Loop time of 1.76591 on 1 procs for 1139 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 = -521.196934451 -521.199237898 -521.199237898 Force two-norm initial, final = 0.552952 4.98883e-11 Force max component initial, final = 0.503496 3.74008e-11 Final line search alpha, max atom move = 1 3.74008e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 86.10 Neigh | 0.061387 | 0.061387 | 0.061387 | 0.0 | 3.48 Comm | 0.055727 | 0.055727 | 0.055727 | 0.0 | 3.16 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1269 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398210 -521.21543 -521.21543 -356.8576 -17.272017 -184.73967 -868.56111 -521.21543 0 398300 -521.21861 -521.21861 8.0928559 12.209697 11.006169 1.0627019 -521.21861 0 398400 -521.21863 -521.21863 -0.42498583 4.7819227 -4.0143438 -2.0425364 -521.21863 0 398500 -521.21863 -521.21863 0.25787642 0.43831032 0.6463136 -0.31099466 -521.21863 0 398600 -521.21863 -521.21863 -0.28262668 -0.27991743 -0.31421693 -0.25374566 -521.21863 0 398700 -521.21863 -521.21863 -0.0025409436 -0.0019311647 -0.0030109725 -0.0026806935 -521.21863 0 398800 -521.21863 -521.21863 -1.8072699e-07 1.4574126e-06 -9.0893519e-07 -1.0906584e-06 -521.21863 0 398856 -521.21863 -521.21863 -2.6982004e-08 -1.6264917e-07 7.5941672e-08 5.7614903e-09 -521.21863 0 Loop time of 1.10959 on 1 procs for 646 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 = -521.215427346 -521.218630416 -521.218630416 Force two-norm initial, final = 0.690873 4.63764e-10 Force max component initial, final = 0.649718 1.21626e-10 Final line search alpha, max atom move = 1 1.21626e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88942 | 0.88942 | 0.88942 | 0.0 | 80.16 Neigh | 0.072829 | 0.072829 | 0.072829 | 0.0 | 6.56 Comm | 0.037233 | 0.037233 | 0.037233 | 0.0 | 3.36 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.07 Other | | 0.1091 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 398856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398856 -521.23819 -521.23819 -308.63166 82.449057 -104.70865 -903.63538 -521.23819 0 398900 -521.24144 -521.24144 -10.085282 -22.358838 6.764712 -14.66172 -521.24144 0 399000 -521.24161 -521.24161 2.2895468 3.0243108 2.5691784 1.2751513 -521.24161 0 399100 -521.24161 -521.24161 0.88535867 1.4064452 0.93314766 0.31648311 -521.24161 0 399200 -521.24161 -521.24161 0.43736672 0.47503725 0.40662563 0.43043727 -521.24161 0 399300 -521.24161 -521.24161 -0.12375924 -0.11494492 -0.1427899 -0.11354289 -521.24161 0 399400 -521.24161 -521.24161 -0.0062806671 -0.006514288 -0.0066862409 -0.0056414723 -521.24161 0 399500 -521.24161 -521.24161 -1.0473857e-06 4.1900862e-07 -9.0319596e-07 -2.6579698e-06 -521.24161 0 399597 -521.24161 -521.24161 1.6310748e-09 -5.5416031e-09 1.4314075e-08 -3.8792472e-09 -521.24161 0 Loop time of 1.19055 on 1 procs for 741 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 = -521.238187174 -521.241608422 -521.241608422 Force two-norm initial, final = 0.710834 3.77201e-11 Force max component initial, final = 0.675774 1.07017e-11 Final line search alpha, max atom move = 1 1.07017e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96648 | 0.96648 | 0.96648 | 0.0 | 81.18 Neigh | 0.054952 | 0.054952 | 0.054952 | 0.0 | 4.62 Comm | 0.042806 | 0.042806 | 0.042806 | 0.0 | 3.60 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.1254 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 90 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 : 399597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399597 -521.26297 -521.26297 -201.25891 165.87028 19.59431 -789.24133 -521.26297 0 399600 -521.26311 -521.26311 236.57269 -37.501741 64.615254 682.60457 -521.26311 0 399700 -521.26588 -521.26588 29.714499 38.653148 33.659792 16.830557 -521.26588 0 399800 -521.26588 -521.26588 0.2102425 0.19013868 0.10245809 0.33813072 -521.26588 0 399900 -521.26588 -521.26588 0.0062553237 0.0081211399 0.0059234614 0.0047213698 -521.26588 0 399940 -521.26588 -521.26588 0.00025649275 0.0016508277 -0.0004563736 -0.00042497581 -521.26588 0 Loop time of 0.392341 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.262965797 -521.265883209 -521.265883209 Force two-norm initial, final = 0.631607 1.38833e-06 Force max component initial, final = 0.590074 1.23385e-06 Final line search alpha, max atom move = 1 1.23385e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31208 | 0.31208 | 0.31208 | 0.0 | 79.54 Neigh | 0.035 | 0.035 | 0.035 | 0.0 | 8.92 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.22 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.08 Other | | 0.03223 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 399940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399940 -521.28536 -521.28536 -83.418736 207.0312 145.26973 -602.55714 -521.28536 0 400000 -521.28736 -521.28736 17.117405 16.463506 23.451803 11.436906 -521.28736 0 400100 -521.2874 -521.2874 -1.2400946 -6.0399918 -3.1910753 5.5107833 -521.2874 0 400200 -521.2874 -521.2874 -0.41370142 -0.40885289 -0.44911688 -0.38313449 -521.2874 0 400300 -521.2874 -521.2874 0.016875449 0.040451251 0.12537972 -0.11520462 -521.2874 0 400400 -521.2874 -521.2874 -0.39578309 -0.22366795 -0.39990853 -0.56377278 -521.2874 0 400500 -521.2874 -521.2874 -1.3549189 -2.510989 -0.8551209 -0.69864665 -521.2874 0 400600 -521.2874 -521.2874 -0.18246728 -0.15931682 -0.30718022 -0.080904796 -521.2874 0 400700 -521.2874 -521.2874 0.024072985 -0.080415418 0.32423514 -0.17160077 -521.2874 0 400800 -521.2874 -521.2874 -3.6537259e-05 -7.0442696e-05 -4.4711193e-05 5.5421127e-06 -521.2874 0 400888 -521.2874 -521.2874 1.2399638e-07 2.6991869e-07 3.1485503e-08 7.0584936e-08 -521.2874 0 Loop time of 1.0948 on 1 procs for 948 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 = -521.285362612 -521.287398535 -521.287398535 Force two-norm initial, final = 0.514527 2.14115e-10 Force max component initial, final = 0.450407 2.01713e-10 Final line search alpha, max atom move = 1 2.01713e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93546 | 0.93546 | 0.93546 | 0.0 | 85.45 Neigh | 0.03946 | 0.03946 | 0.03946 | 0.0 | 3.60 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 2.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.08825 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400888 -521.30288 -521.30288 4.6483402 217.27498 229.82213 -433.15209 -521.30288 0 400900 -521.30386 -521.30386 34.418695 61.23502 29.777851 12.243216 -521.30386 0 401000 -521.30403 -521.30403 -16.387473 -17.960003 -24.937444 -6.2649731 -521.30403 0 401100 -521.30403 -521.30403 0.14051116 -0.1416314 -0.041180462 0.60434534 -521.30403 0 401200 -521.30403 -521.30403 0.067966758 0.17974007 0.064601787 -0.040441588 -521.30403 0 401300 -521.30403 -521.30403 0.00083135635 0.0069265147 -0.0010064967 -0.0034259489 -521.30403 0 401400 -521.30403 -521.30403 -0.021974367 -0.023471026 -0.021506168 -0.020945906 -521.30403 0 401500 -521.30403 -521.30403 -0.003739643 -0.008944414 0.00068577671 -0.0029602919 -521.30403 0 401588 -521.30403 -521.30403 -0.00011678379 -0.00027870767 1.5470851e-05 -8.7114551e-05 -521.30403 0 Loop time of 0.863213 on 1 procs for 700 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 = -521.302881682 -521.304027772 -521.304027772 Force two-norm initial, final = 0.418814 3.58084e-07 Force max component initial, final = 0.32373 2.08265e-07 Final line search alpha, max atom move = 1 2.08265e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71859 | 0.71859 | 0.71859 | 0.0 | 83.25 Neigh | 0.03297 | 0.03297 | 0.03297 | 0.0 | 3.82 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 2.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.0872 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 401588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401588 -521.31754 -521.31754 13.558357 87.422649 260.57298 -307.32056 -521.31754 0 401600 -521.3179 -521.3179 -29.442847 -82.912494 11.159186 -16.575233 -521.3179 0 401700 -521.31801 -521.31801 0.055612084 0.082915969 0.26220154 -0.17828126 -521.31801 0 401800 -521.31801 -521.31801 0.31500376 0.71839282 0.50840636 -0.28178789 -521.31801 0 401900 -521.31801 -521.31801 0.058501445 0.081795542 0.068647258 0.025061535 -521.31801 0 402000 -521.31801 -521.31801 2.182303e-05 0.00012291696 -7.9663393e-05 2.2215519e-05 -521.31801 0 402087 -521.31801 -521.31801 -2.8224374e-05 -2.8370952e-05 -2.9214929e-05 -2.7087241e-05 -521.31801 0 Loop time of 0.559312 on 1 procs for 499 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 = -521.317535603 -521.318012067 -521.318012067 Force two-norm initial, final = 0.317067 3.65961e-08 Force max component initial, final = 0.229663 2.18293e-08 Final line search alpha, max atom move = 1 2.18293e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47342 | 0.47342 | 0.47342 | 0.0 | 84.64 Neigh | 0.017555 | 0.017555 | 0.017555 | 0.0 | 3.14 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 2.92 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.05133 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 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 : 402087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402087 -521.3333 -521.3333 -45.974989 -202.13639 240.82121 -176.60978 -521.3333 0 402100 -521.33337 -521.33337 31.020035 -73.595108 89.5573 77.097914 -521.33337 0 402200 -521.3334 -521.3334 -0.72074155 1.1881026 0.927544 -4.2778712 -521.3334 0 402300 -521.3334 -521.3334 -0.1542634 -0.50030397 0.031797374 0.0057164085 -521.3334 0 402400 -521.3334 -521.3334 -0.018634548 0.00021633892 -0.039419686 -0.016700297 -521.3334 0 402449 -521.3334 -521.3334 0.064751056 0.066422182 0.060057071 0.067773916 -521.3334 0 Loop time of 0.374067 on 1 procs for 362 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 = -521.333296079 -521.333397741 -521.333397741 Force two-norm initial, final = 0.271019 8.67565e-05 Force max component initial, final = 0.179955 5.06462e-05 Final line search alpha, max atom move = 1 5.06462e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31921 | 0.31921 | 0.31921 | 0.0 | 85.33 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 2.90 Comm | 0.011098 | 0.011098 | 0.011098 | 0.0 | 2.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.09 Other | | 0.03251 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 402449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402449 -521.35104 -521.35104 -85.487342 -456.45448 180.67846 19.313992 -521.35104 0 402500 -521.35113 -521.35113 -4.6662808 0.42835707 0.065227207 -14.492427 -521.35113 0 402600 -521.35113 -521.35113 -2.0277705 -1.5124325 -0.52525545 -4.0456236 -521.35113 0 402700 -521.35113 -521.35113 -0.72781424 -0.62655004 -0.54203994 -1.0148527 -521.35113 0 402800 -521.35113 -521.35113 -0.89239916 -0.93217467 -0.89148913 -0.85353369 -521.35113 0 402900 -521.35113 -521.35113 -0.31025103 -0.43616883 -0.059924665 -0.4346596 -521.35113 0 403000 -521.35113 -521.35113 0.058921255 -0.11844414 -0.012698045 0.30790595 -521.35113 0 403100 -521.35113 -521.35113 0.24278149 0.11615199 0.27485255 0.33733993 -521.35113 0 403200 -521.35113 -521.35113 0.0001376154 0.0005361578 0.000415261 -0.0005385726 -521.35113 0 403288 -521.35113 -521.35113 -4.8211789e-07 -1.5535343e-06 2.1971278e-07 -1.1253209e-07 -521.35113 0 Loop time of 0.967853 on 1 procs for 839 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 = -521.351038074 -521.351132898 -521.351132898 Force two-norm initial, final = 0.368678 8.80281e-09 Force max component initial, final = 0.341075 2.16083e-09 Final line search alpha, max atom move = 1 2.16083e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85707 | 0.85707 | 0.85707 | 0.0 | 88.55 Neigh | 0.0069196 | 0.0069196 | 0.0069196 | 0.0 | 0.71 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 2.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.08 Other | | 0.07777 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 403288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403288 -521.36723 -521.36723 -43.227687 -492.32253 95.936618 266.70286 -521.36723 0 403300 -521.3677 -521.3677 -166.51364 -209.119 53.474545 -343.89646 -521.3677 0 403400 -521.36778 -521.36778 -0.43063708 -0.10478277 -0.06601514 -1.1211133 -521.36778 0 403500 -521.36778 -521.36778 -0.056199422 0.031692277 -0.087469797 -0.11282075 -521.36778 0 403600 -521.36778 -521.36778 0.00099768141 0.00091452863 0.00063768275 0.0014408329 -521.36778 0 403700 -521.36778 -521.36778 1.9286212e-05 1.4287504e-05 2.6566105e-05 1.7005026e-05 -521.36778 0 403782 -521.36778 -521.36778 7.2436592e-09 -4.1759307e-08 5.5140226e-08 8.3500584e-09 -521.36778 0 Loop time of 0.61308 on 1 procs for 494 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 = -521.36722841 -521.367784065 -521.367784065 Force two-norm initial, final = 0.434288 5.93645e-11 Force max component initial, final = 0.367874 4.12012e-11 Final line search alpha, max atom move = 1 4.12012e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52421 | 0.52421 | 0.52421 | 0.0 | 85.50 Neigh | 0.024054 | 0.024054 | 0.024054 | 0.0 | 3.92 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 2.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.04756 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 403782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403782 -521.37769 -521.37769 30.116636 -388.55379 11.745924 467.15777 -521.37769 0 403800 -521.37887 -521.37887 -24.109494 68.797528 -121.64903 -19.476984 -521.37887 0 403900 -521.37897 -521.37897 1.0829858 2.6806804 -0.42346386 0.99174078 -521.37897 0 404000 -521.37897 -521.37897 -0.64309048 -0.34830666 -0.82419906 -0.75676573 -521.37897 0 404100 -521.37897 -521.37897 0.79576213 0.73039898 0.69259959 0.96428782 -521.37897 0 404200 -521.37897 -521.37897 -0.0015694334 0.0018341142 -0.002851251 -0.0036911635 -521.37897 0 404300 -521.37897 -521.37897 -0.009495012 -0.0049934039 -0.016556777 -0.0069348551 -521.37897 0 404400 -521.37897 -521.37897 1.5303797e-05 1.4475469e-05 4.394714e-05 -1.2511216e-05 -521.37897 0 404500 -521.37897 -521.37897 -2.1835443e-07 -7.8615554e-05 7.7363388e-05 5.971024e-07 -521.37897 0 404592 -521.37897 -521.37897 5.0109742e-09 4.9706585e-09 5.2586022e-09 4.8036619e-09 -521.37897 0 Loop time of 1.04206 on 1 procs for 810 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 = -521.37768538 -521.378965446 -521.378965446 Force two-norm initial, final = 0.476732 7.94168e-12 Force max component initial, final = 0.349085 3.92975e-12 Final line search alpha, max atom move = 1 3.92975e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86605 | 0.86605 | 0.86605 | 0.0 | 83.11 Neigh | 0.052799 | 0.052799 | 0.052799 | 0.0 | 5.07 Comm | 0.025078 | 0.025078 | 0.025078 | 0.0 | 2.41 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.08 Other | | 0.09711 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 404592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404592 -521.38086 -521.38086 56.527187 -329.26289 -45.077412 543.92186 -521.38086 0 404600 -521.38234 -521.38234 -19.630511 -56.202616 4.2092823 -6.8981995 -521.38234 0 404700 -521.38265 -521.38265 25.035782 32.374818 18.837218 23.895309 -521.38265 0 404800 -521.38265 -521.38265 0.012464395 0.25822707 -0.072559935 -0.14827395 -521.38265 0 404900 -521.38265 -521.38265 -0.0072560818 -0.0076053205 -0.0076483168 -0.0065146081 -521.38265 0 404979 -521.38265 -521.38265 6.8120673e-05 6.3800351e-05 6.3801136e-05 7.6760531e-05 -521.38265 0 Loop time of 0.632318 on 1 procs for 387 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 = -521.380862725 -521.382653371 -521.382653371 Force two-norm initial, final = 0.508807 8.87665e-08 Force max component initial, final = 0.40648 5.73571e-08 Final line search alpha, max atom move = 1 5.73571e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54137 | 0.54137 | 0.54137 | 0.0 | 85.62 Neigh | 0.035034 | 0.035034 | 0.035034 | 0.0 | 5.54 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 2.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.04047 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 404979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404979 -521.35349 -521.35349 367.97216 333.52798 24.822545 745.56595 -521.35349 0 405000 -521.35484 -521.35484 217.33942 271.69528 267.22301 113.09996 -521.35484 0 405100 -521.35496 -521.35496 -15.860255 -12.29933 -11.250167 -24.031268 -521.35496 0 405200 -521.35497 -521.35497 -0.56800903 -0.45287658 -0.25028868 -1.0008618 -521.35497 0 405300 -521.35497 -521.35497 -0.25735428 0.38081485 -0.46108298 -0.69179469 -521.35497 0 405400 -521.35497 -521.35497 0.00038569027 0.016434596 -0.0053069601 -0.0099705649 -521.35497 0 405500 -521.35497 -521.35497 -0.0047807853 -0.0049252577 -0.0048462512 -0.0045708469 -521.35497 0 405600 -521.35497 -521.35497 1.4113262e-05 -7.9974758e-05 -9.544396e-06 0.00013185894 -521.35497 0 405700 -521.35497 -521.35497 -2.87141e-09 -5.0172371e-07 2.8920612e-07 2.0390337e-07 -521.35497 0 405774 -521.35497 -521.35497 -4.3995617e-09 -1.8031926e-09 -8.4474288e-09 -2.9480639e-09 -521.35497 0 Loop time of 1.09663 on 1 procs for 795 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 = -521.353490556 -521.354966809 -521.354966809 Force two-norm initial, final = 0.627749 1.54257e-11 Force max component initial, final = 0.557223 6.31492e-12 Final line search alpha, max atom move = 1 6.31492e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88002 | 0.88002 | 0.88002 | 0.0 | 80.25 Neigh | 0.047213 | 0.047213 | 0.047213 | 0.0 | 4.31 Comm | 0.059039 | 0.059039 | 0.059039 | 0.0 | 5.38 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.1094 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 405774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405774 -521.34484 -521.34484 98.471201 -288.01403 -16.114263 599.5419 -521.34484 0 405800 -521.34703 -521.34703 60.669167 49.016179 194.72024 -61.728913 -521.34703 0 405900 -521.34714 -521.34714 3.9351294 7.14609 4.8982333 -0.23893508 -521.34714 0 406000 -521.34714 -521.34714 3.4071446 3.6373777 3.8203715 2.7636847 -521.34714 0 406100 -521.34714 -521.34714 -0.68661477 -0.60973016 -0.46732826 -0.98278588 -521.34714 0 406200 -521.34714 -521.34714 0.16451556 0.61753384 0.41980407 -0.54379123 -521.34714 0 406300 -521.34714 -521.34714 0.28516596 0.24448182 -0.1371985 0.74821455 -521.34714 0 406400 -521.34714 -521.34714 0.13503079 0.39411185 -0.52657498 0.5375555 -521.34714 0 406500 -521.34714 -521.34714 0.013134087 0.0096281991 0.014025904 0.015748158 -521.34714 0 406600 -521.34714 -521.34714 -0.0025031024 0.011073844 -0.0093741361 -0.0092090154 -521.34714 0 406700 -521.34714 -521.34714 -0.029381552 -0.035496855 -0.05901878 0.0063709785 -521.34714 0 406800 -521.34714 -521.34714 -0.004960876 -0.0037038464 -0.0047277577 -0.0064510238 -521.34714 0 406864 -521.34714 -521.34714 -0.00052150995 -0.00058929792 -0.00067583706 -0.00029939488 -521.34714 0 Loop time of 1.52048 on 1 procs for 1090 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 = -521.344843892 -521.347137422 -521.347137422 Force two-norm initial, final = 0.539497 7.45281e-07 Force max component initial, final = 0.448161 5.05246e-07 Final line search alpha, max atom move = 1 5.05246e-07 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 84.33 Neigh | 0.037292 | 0.037292 | 0.037292 | 0.0 | 2.45 Comm | 0.07186 | 0.07186 | 0.07186 | 0.0 | 4.73 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.08 Other | | 0.1276 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 406864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406864 -521.33019 -521.33019 109.61098 -224.5975 5.6586005 547.77182 -521.33019 0 406900 -521.33225 -521.33225 -20.670425 -14.327088 49.624292 -97.308479 -521.33225 0 407000 -521.33231 -521.33231 -0.080030319 0.15290515 -0.22990666 -0.16308945 -521.33231 0 407100 -521.33231 -521.33231 -0.089222604 0.52596614 -0.8270452 0.033411253 -521.33231 0 407200 -521.33231 -521.33231 0.85505545 1.0984386 0.37596461 1.0907631 -521.33231 0 407300 -521.33231 -521.33231 -0.066380661 -0.012600888 -0.097930419 -0.088610677 -521.33231 0 407333 -521.33231 -521.33231 0.006558732 0.005647063 0.0081694022 0.0058597306 -521.33231 0 Loop time of 0.921789 on 1 procs for 469 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 = -521.330191207 -521.332309546 -521.332309546 Force two-norm initial, final = 0.488508 8.74368e-06 Force max component initial, final = 0.409505 6.10792e-06 Final line search alpha, max atom move = 1 6.10792e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80848 | 0.80848 | 0.80848 | 0.0 | 87.71 Neigh | 0.031862 | 0.031862 | 0.031862 | 0.0 | 3.46 Comm | 0.032596 | 0.032596 | 0.032596 | 0.0 | 3.54 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.05 Other | | 0.04819 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 407333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407333 -521.30813 -521.30813 170.57151 -83.888128 41.6524 553.95025 -521.30813 0 407400 -521.31004 -521.31004 29.028504 9.0746492 57.228956 20.781907 -521.31004 0 407500 -521.31006 -521.31006 -1.1243766 -1.0745332 -0.35683536 -1.9417613 -521.31006 0 407600 -521.31006 -521.31006 -0.16085375 -0.069243189 -0.056148954 -0.3571691 -521.31006 0 407700 -521.31006 -521.31006 3.3632299 3.3480024 3.3910494 3.3506379 -521.31006 0 407800 -521.31006 -521.31006 0.0086736341 0.0071095039 0.0086184203 0.010292978 -521.31006 0 407900 -521.31006 -521.31006 0.033849524 0.03902015 0.044905538 0.017622884 -521.31006 0 407944 -521.31006 -521.31006 0.078893795 0.096297211 0.094792255 0.04559192 -521.31006 0 Loop time of 0.923492 on 1 procs for 611 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 = -521.308130737 -521.310062405 -521.310062405 Force two-norm initial, final = 0.464556 0.000108634 Force max component initial, final = 0.414166 7.20091e-05 Final line search alpha, max atom move = 1 7.20091e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76969 | 0.76969 | 0.76969 | 0.0 | 83.35 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 2.61 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.27 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.1079 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407944 -521.27873 -521.27873 243.76226 33.459978 73.240701 624.5861 -521.27873 0 408000 -521.28046 -521.28046 -17.24691 -6.9988268 -8.9709095 -35.770995 -521.28046 0 408100 -521.28047 -521.28047 -1.619452 -5.1061045 -2.4326158 2.6803643 -521.28047 0 408200 -521.28047 -521.28047 -0.23958744 -0.14754651 -0.44942505 -0.12179077 -521.28047 0 408300 -521.28047 -521.28047 -0.35214864 -0.31674105 -0.48936431 -0.25034056 -521.28047 0 408400 -521.28047 -521.28047 -0.0068380953 -0.0060394674 -0.0069810769 -0.0074937415 -521.28047 0 408500 -521.28047 -521.28047 -0.00028260342 -0.0025551589 -0.0025311511 0.0042384998 -521.28047 0 408600 -521.28047 -521.28047 -3.1949545e-05 -0.00012390539 5.1878964e-05 -2.3822206e-05 -521.28047 0 408620 -521.28047 -521.28047 -0.00011176137 -0.00037335627 0.00082584701 -0.00078777484 -521.28047 0 Loop time of 0.935109 on 1 procs for 676 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.278733696 -521.280466654 -521.280466654 Force two-norm initial, final = 0.504943 9.14738e-07 Force max component initial, final = 0.46703 6.17611e-07 Final line search alpha, max atom move = 1 6.17611e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79275 | 0.79275 | 0.79275 | 0.0 | 84.78 Neigh | 0.032596 | 0.032596 | 0.032596 | 0.0 | 3.49 Comm | 0.024225 | 0.024225 | 0.024225 | 0.0 | 2.59 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.08 Other | | 0.08468 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 408620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408620 -521.24406 -521.24406 293.0938 81.421461 88.678359 709.18157 -521.24406 0 408700 -521.24553 -521.24553 -7.4700884 -7.2789839 -1.9155114 -13.21577 -521.24553 0 408800 -521.24553 -521.24553 0.94715334 1.6268684 -0.034321772 1.2489134 -521.24553 0 408900 -521.24553 -521.24553 0.98345604 0.29195374 2.4385023 0.21991203 -521.24553 0 409000 -521.24553 -521.24553 0.017196199 0.030839083 0.029602949 -0.0088534358 -521.24553 0 409100 -521.24553 -521.24553 0.08495961 0.21654107 -0.0016434202 0.039981179 -521.24553 0 409127 -521.24553 -521.24553 -0.038444033 0.039069325 -0.046209908 -0.10819151 -521.24553 0 Loop time of 0.958646 on 1 procs for 507 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 = -521.244061972 -521.245533319 -521.245533319 Force two-norm initial, final = 0.560492 9.77904e-05 Force max component initial, final = 0.530354 8.09063e-05 Final line search alpha, max atom move = 1 8.09063e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71545 | 0.71545 | 0.71545 | 0.0 | 74.63 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 13.46 Comm | 0.019699 | 0.019699 | 0.019699 | 0.0 | 2.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.09377 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 409127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409127 -521.20823 -521.20823 311.48491 102.234 94.072138 738.1486 -521.20823 0 409200 -521.20934 -521.20934 -3.7188275 -3.1703122 -2.8176377 -5.1685327 -521.20934 0 409300 -521.20935 -521.20935 -0.25307557 -0.12337624 -0.4588768 -0.17697368 -521.20935 0 409400 -521.20935 -521.20935 -0.37877641 -0.45975016 -0.49410533 -0.18247374 -521.20935 0 409500 -521.20935 -521.20935 -0.7757227 0.43354481 0.43408978 -3.1948027 -521.20935 0 409504 -521.20935 -521.20935 -0.10819302 -0.15253511 -0.018624262 -0.15341968 -521.20935 0 Loop time of 0.57408 on 1 procs for 377 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 = -521.208228185 -521.209353904 -521.209353904 Force two-norm initial, final = 0.575816 0.000253603 Force max component initial, final = 0.552094 0.000114744 Final line search alpha, max atom move = 1 0.000114744 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48042 | 0.48042 | 0.48042 | 0.0 | 83.68 Neigh | 0.032891 | 0.032891 | 0.032891 | 0.0 | 5.73 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 2.55 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Other | | 0.0456 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 409504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409504 -521.17647 -521.17647 316.24859 157.70635 94.289134 696.75027 -521.17647 0 409600 -521.17722 -521.17722 -0.76490864 1.5610464 -0.96949255 -2.8862798 -521.17722 0 409700 -521.17723 -521.17723 0.20155106 0.97098112 0.5544332 -0.92076113 -521.17723 0 409800 -521.17723 -521.17723 -0.16458401 -0.15838547 -0.31216419 -0.023202379 -521.17723 0 409900 -521.17723 -521.17723 0.11833063 0.14942322 0.11095418 0.094614495 -521.17723 0 410000 -521.17723 -521.17723 0.027651014 0.033384579 0.000215602 0.049352861 -521.17723 0 410100 -521.17723 -521.17723 0.013624416 -0.0013833351 0.040097054 0.0021595291 -521.17723 0 410200 -521.17723 -521.17723 0.0097397741 0.0096896403 0.0072398309 0.012289851 -521.17723 0 410300 -521.17723 -521.17723 5.0473541e-06 7.7384387e-05 -3.521093e-05 -2.7031394e-05 -521.17723 0 410400 -521.17723 -521.17723 -3.6876602e-07 -4.255276e-07 -5.1649203e-07 -1.6427842e-07 -521.17723 0 410443 -521.17723 -521.17723 2.6160409e-11 -4.4556324e-09 6.8363959e-10 3.8504741e-09 -521.17723 0 Loop time of 1.26286 on 1 procs for 939 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 = -521.176468444 -521.177225792 -521.177225792 Force two-norm initial, final = 0.547046 9.72039e-12 Force max component initial, final = 0.521204 3.33346e-12 Final line search alpha, max atom move = 1 3.33346e-12 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 86.26 Neigh | 0.046777 | 0.046777 | 0.046777 | 0.0 | 3.70 Comm | 0.032035 | 0.032035 | 0.032035 | 0.0 | 2.54 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.08 Other | | 0.09356 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 410443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410443 -521.15389 -521.15389 320.92832 263.33196 74.500845 624.95216 -521.15389 0 410500 -521.15433 -521.15433 23.174513 43.449708 30.625843 -4.552011 -521.15433 0 410600 -521.15435 -521.15435 1.2196454 1.3406474 0.11600329 2.2022855 -521.15435 0 410700 -521.15435 -521.15435 0.48861024 0.528649 0.43236244 0.50481926 -521.15435 0 410800 -521.15435 -521.15435 -0.28068186 2.1615967 -1.9306514 -1.0729908 -521.15435 0 410900 -521.15435 -521.15435 -0.43497783 -0.79786498 -0.21418398 -0.29288454 -521.15435 0 410947 -521.15435 -521.15435 0.029642363 -0.08784569 0.18142373 -0.0046509526 -521.15435 0 Loop time of 0.632818 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.153889723 -521.154352896 -521.154352896 Force two-norm initial, final = 0.514319 0.000159769 Force max component initial, final = 0.467559 0.000135757 Final line search alpha, max atom move = 1 0.000135757 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53218 | 0.53218 | 0.53218 | 0.0 | 84.10 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 3.98 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05616 | | | 8.88 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: 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 = 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 : 410947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410947 -521.14362 -521.14362 312.96223 375.80454 26.461526 536.62062 -521.14362 0 411000 -521.14387 -521.14387 24.524615 21.145307 12.875979 39.552559 -521.14387 0 411100 -521.14389 -521.14389 -0.053361966 -0.057112771 -0.052632583 -0.050340544 -521.14389 0 411200 -521.14389 -521.14389 -1.7731873e-05 -2.2786937e-05 -1.876224e-05 -1.1646441e-05 -521.14389 0 411300 -521.14389 -521.14389 4.1442341e-08 3.0447686e-08 4.0074803e-08 5.3804534e-08 -521.14389 0 411306 -521.14389 -521.14389 2.5153351e-08 2.6055458e-08 2.0062521e-08 2.9342075e-08 -521.14389 0 Loop time of 0.741725 on 1 procs for 359 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 = -521.143622569 -521.143889251 -521.143889251 Force two-norm initial, final = 0.492504 4.00133e-11 Force max component initial, final = 0.401524 2.19549e-11 Final line search alpha, max atom move = 1 2.19549e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60484 | 0.60484 | 0.60484 | 0.0 | 81.54 Neigh | 0.027568 | 0.027568 | 0.027568 | 0.0 | 3.72 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 3.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.05 Other | | 0.0812 | | | 10.95 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 = 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 : 411306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411306 -521.14517 -521.14517 256.52293 420.73544 -35.107774 383.94111 -521.14517 0 411400 -521.14533 -521.14533 0.048739285 -0.23249707 1.0373002 -0.65858527 -521.14533 0 411500 -521.14533 -521.14533 0.10744385 0.15363787 0.018856957 0.14983672 -521.14533 0 411600 -521.14533 -521.14533 0.10732298 0.15518073 0.084810555 0.081977647 -521.14533 0 411700 -521.14533 -521.14533 0.0037075549 -0.019528348 0.074164867 -0.043513855 -521.14533 0 411800 -521.14533 -521.14533 0.16654016 0.16133121 0.14646963 0.19181964 -521.14533 0 411900 -521.14533 -521.14533 0.0026188216 0.01520571 0.019156563 -0.026505808 -521.14533 0 412000 -521.14533 -521.14533 -0.019173053 -0.019964641 -0.020049137 -0.017505381 -521.14533 0 412100 -521.14533 -521.14533 5.2163401e-07 4.8090669e-06 -5.404392e-05 5.0799755e-05 -521.14533 0 412200 -521.14533 -521.14533 4.5398249e-08 8.5471677e-08 6.0591429e-08 -9.8683573e-09 -521.14533 0 412300 -521.14533 -521.14533 1.3589644e-07 1.6537278e-07 7.0655051e-08 1.7166149e-07 -521.14533 0 412400 -521.14533 -521.14533 6.6991271e-09 1.455087e-08 -8.9263362e-09 1.4472847e-08 -521.14533 0 412433 -521.14533 -521.14533 -3.9283153e-09 1.4041472e-08 -6.8769396e-09 -1.8949478e-08 -521.14533 0 Loop time of 1.39254 on 1 procs for 1127 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.145167591 -521.145329084 -521.145329084 Force two-norm initial, final = 0.429683 3.12262e-11 Force max component initial, final = 0.314848 1.41804e-11 Final line search alpha, max atom move = 1 1.41804e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 84.70 Neigh | 0.03484 | 0.03484 | 0.03484 | 0.0 | 2.50 Comm | 0.033315 | 0.033315 | 0.033315 | 0.0 | 2.39 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.08 Other | | 0.1434 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 412433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412433 -521.15479 -521.15479 121.49771 339.80876 -98.006736 122.69109 -521.15479 0 412500 -521.15505 -521.15505 18.566054 16.042894 14.070948 25.584319 -521.15505 0 412600 -521.15506 -521.15506 0.96908468 1.3275128 0.99463368 0.58510757 -521.15506 0 412700 -521.15506 -521.15506 0.55164453 0.59533997 0.4389283 0.62066533 -521.15506 0 412800 -521.15506 -521.15506 2.6720113 2.0509682 3.0254156 2.93965 -521.15506 0 412900 -521.15506 -521.15506 0.63600774 0.83100715 0.55309466 0.52392142 -521.15506 0 413000 -521.15506 -521.15506 0.25546997 0.71873334 -0.16557879 0.21325535 -521.15506 0 413100 -521.15506 -521.15506 0.26113757 0.021691232 0.41936064 0.34236084 -521.15506 0 413200 -521.15506 -521.15506 -0.00012538828 -0.0020426627 0.014732416 -0.013065919 -521.15506 0 413300 -521.15506 -521.15506 3.465751e-05 0.00039489728 -8.5066048e-05 -0.0002058587 -521.15506 0 413400 -521.15506 -521.15506 -5.7520784e-09 5.2726547e-08 -8.663794e-08 1.6655158e-08 -521.15506 0 413469 -521.15506 -521.15506 1.5522139e-08 6.7891844e-08 -2.831901e-08 6.9935848e-09 -521.15506 0 Loop time of 1.17956 on 1 procs for 1036 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 = -521.154788954 -521.155055886 -521.155055886 Force two-norm initial, final = 0.290159 5.69513e-11 Force max component initial, final = 0.254307 5.08051e-11 Final line search alpha, max atom move = 1 5.08051e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 85.20 Neigh | 0.0076444 | 0.0076444 | 0.0076444 | 0.0 | 0.65 Comm | 0.030371 | 0.030371 | 0.030371 | 0.0 | 2.57 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.08 Other | | 0.1354 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 413469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413469 -521.1682 -521.1682 -76.639375 158.19421 -161.84543 -226.2669 -521.1682 0 413500 -521.16899 -521.16899 -16.883486 -12.250099 -17.724267 -20.676091 -521.16899 0 413600 -521.16902 -521.16902 -1.1222963 -4.6574348 -1.2868635 2.5774094 -521.16902 0 413700 -521.16902 -521.16902 0.018294603 -0.0034463884 0.04470962 0.013620579 -521.16902 0 413800 -521.16902 -521.16902 0.026562296 0.043939481 -0.010373692 0.046121098 -521.16902 0 413900 -521.16902 -521.16902 2.0696799e-05 -1.3795647e-05 3.8882563e-05 3.7003481e-05 -521.16902 0 414000 -521.16902 -521.16902 -3.7334486e-07 -1.3369129e-06 1.8874168e-06 -1.6705385e-06 -521.16902 0 414064 -521.16902 -521.16902 -2.1898163e-08 5.7519214e-08 -3.1972076e-08 -9.1241627e-08 -521.16902 0 Loop time of 0.864266 on 1 procs for 595 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 = -521.168197719 -521.169022881 -521.169022881 Force two-norm initial, final = 0.265712 9.37117e-11 Force max component initial, final = 0.169335 6.8285e-11 Final line search alpha, max atom move = 1 6.8285e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75695 | 0.75695 | 0.75695 | 0.0 | 87.58 Neigh | 0.031955 | 0.031955 | 0.031955 | 0.0 | 3.70 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.07 Other | | 0.05532 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 414064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414064 -521.18352 -521.18352 -261.79761 2.2090662 -210.19974 -577.40216 -521.18352 0 414100 -521.18515 -521.18515 -146.34558 -213.35113 -138.17118 -87.514424 -521.18515 0 414200 -521.18537 -521.18537 -1.9882535 -3.7991638 -3.6522381 1.4866414 -521.18537 0 414300 -521.18538 -521.18538 -3.805841 -2.6263149 -2.5367158 -6.2544924 -521.18538 0 414400 -521.18538 -521.18538 -0.11126696 -0.077111383 -0.55012605 0.29343655 -521.18538 0 414500 -521.18538 -521.18538 0.16687052 0.36588898 0.14878599 -0.014063422 -521.18538 0 414600 -521.18538 -521.18538 0.16950142 0.054024565 0.17696415 0.27751555 -521.18538 0 414700 -521.18538 -521.18538 0.14941758 0.18958098 0.22966339 0.029008361 -521.18538 0 414800 -521.18538 -521.18538 -0.031030904 -0.031017879 -0.027870464 -0.03420437 -521.18538 0 414900 -521.18538 -521.18538 3.8936562e-05 -6.6811929e-05 0.0001392496 4.4372018e-05 -521.18538 0 415000 -521.18538 -521.18538 -4.5077414e-07 -6.6849597e-07 -2.4354533e-07 -4.4028111e-07 -521.18538 0 415054 -521.18538 -521.18538 1.0225488e-08 1.7892441e-08 3.7030391e-08 -2.4246367e-08 -521.18538 0 Loop time of 1.33466 on 1 procs for 990 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 = -521.183515297 -521.185377252 -521.185377252 Force two-norm initial, final = 0.485068 4.74632e-11 Force max component initial, final = 0.432078 2.77054e-11 Final line search alpha, max atom move = 1 2.77054e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 84.53 Neigh | 0.051414 | 0.051414 | 0.051414 | 0.0 | 3.85 Comm | 0.044871 | 0.044871 | 0.044871 | 0.0 | 3.36 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.07 Other | | 0.109 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415054 -521.20187 -521.20187 -361.38325 -28.459646 -218.50003 -837.19006 -521.20187 0 415100 -521.20458 -521.20458 21.417669 66.13264 6.7212144 -8.6008477 -521.20458 0 415200 -521.20483 -521.20483 -2.2224363 -1.9755722 -1.8148464 -2.8768903 -521.20483 0 415300 -521.20483 -521.20483 -4.8321452 -0.48531183 -7.041666 -6.9694577 -521.20483 0 415400 -521.20483 -521.20483 -1.3546351 -1.5994813 -0.11029056 -2.3541333 -521.20483 0 415500 -521.20483 -521.20483 0.07661973 0.17580791 -0.7022688 0.75632008 -521.20483 0 415600 -521.20483 -521.20483 -1.0537373 -1.2000024 -0.52023059 -1.4409788 -521.20483 0 415700 -521.20483 -521.20483 -0.88496112 -0.59011012 -1.3754442 -0.689329 -521.20483 0 415800 -521.20483 -521.20483 -0.054588392 -0.042006678 -0.053530373 -0.068228123 -521.20483 0 415900 -521.20483 -521.20483 -0.050930722 -0.072781388 -0.0011037624 -0.078907014 -521.20483 0 416000 -521.20483 -521.20483 0.0022567827 0.001855446 0.0035656044 0.0013492976 -521.20483 0 416100 -521.20483 -521.20483 3.1612881e-05 0.00023488518 -0.00052633107 0.00038628453 -521.20483 0 416200 -521.20483 -521.20483 -1.7319926e-06 2.7407136e-06 3.2991692e-06 -1.1235861e-05 -521.20483 0 416253 -521.20483 -521.20483 2.0625045e-08 1.1989557e-08 2.4019989e-08 2.5865589e-08 -521.20483 0 Loop time of 1.57216 on 1 procs for 1199 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 = -521.201865665 -521.204828047 -521.204828047 Force two-norm initial, final = 0.673463 3.61796e-11 Force max component initial, final = 0.626361 1.93532e-11 Final line search alpha, max atom move = 1 1.93532e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 87.44 Neigh | 0.042385 | 0.042385 | 0.042385 | 0.0 | 2.70 Comm | 0.037487 | 0.037487 | 0.037487 | 0.0 | 2.38 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.08 Other | | 0.1161 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 416253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416253 -521.2249 -521.2249 -357.72207 43.901405 -169.62251 -947.44511 -521.2249 0 416300 -521.22825 -521.22825 -371.28672 -323.86065 -403.55905 -386.44047 -521.22825 0 416400 -521.22846 -521.22846 -1.2863155 -2.1657804 -1.7463345 0.053168513 -521.22846 0 416500 -521.22847 -521.22847 -0.02176327 -0.063727579 -0.0041255336 0.0025633038 -521.22847 0 416597 -521.22847 -521.22847 0.024490973 0.0015994255 0.028591769 0.043281724 -521.22847 0 Loop time of 0.910654 on 1 procs for 344 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 = -521.224896801 -521.228465626 -521.228465626 Force two-norm initial, final = 0.748146 5.66076e-05 Force max component initial, final = 0.708668 3.23773e-05 Final line search alpha, max atom move = 1 3.23773e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70288 | 0.70288 | 0.70288 | 0.0 | 77.18 Neigh | 0.11014 | 0.11014 | 0.11014 | 0.0 | 12.09 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 1.61 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.04 Other | | 0.08255 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 90 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 : 416597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416597 -521.25173 -521.25173 -283.31534 119.34963 -67.968707 -901.32693 -521.25173 0 416600 -521.25189 -521.25189 289.95631 43.673232 153.92616 672.26952 -521.25189 0 416700 -521.25518 -521.25518 19.769323 16.206016 23.830422 19.271531 -521.25518 0 416800 -521.25518 -521.25518 0.88468248 1.6985811 0.039225834 0.91624048 -521.25518 0 416900 -521.25518 -521.25518 0.6114521 0.13824166 0.67540529 1.0207093 -521.25518 0 417000 -521.25518 -521.25518 0.075431959 0.48352811 -0.020215432 -0.2370168 -521.25518 0 417100 -521.25518 -521.25518 -0.014180665 -0.021627469 -0.022316482 0.0014019562 -521.25518 0 417179 -521.25518 -521.25518 -0.0031959721 0.0052986428 -0.0078326325 -0.0070539267 -521.25518 0 Loop time of 1.20627 on 1 procs for 582 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.25173446 -521.25518129 -521.25518129 Force two-norm initial, final = 0.711171 1.32513e-05 Force max component initial, final = 0.673991 5.85551e-06 Final line search alpha, max atom move = 1 5.85551e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 88.35 Neigh | 0.036675 | 0.036675 | 0.036675 | 0.0 | 3.04 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 1.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.08367 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 417179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417179 -521.27832 -521.27832 -177.44221 152.09362 60.126667 -744.5469 -521.27832 0 417200 -521.28083 -521.28083 41.073128 11.147669 57.344107 54.727607 -521.28083 0 417300 -521.28108 -521.28108 -4.1472084 -6.1018091 -1.3577864 -4.9820298 -521.28108 0 417400 -521.28108 -521.28108 -0.21036178 -0.5736686 -0.033113243 -0.024303482 -521.28108 0 417500 -521.28108 -521.28108 0.27597873 0.060605617 0.47159038 0.29574019 -521.28108 0 417600 -521.28108 -521.28108 -0.00069549404 0.00050925593 -0.00026404158 -0.0023316965 -521.28108 0 417700 -521.28108 -521.28108 -1.0185069e-05 -5.7083675e-05 9.9172138e-05 -7.2643669e-05 -521.28108 0 417800 -521.28108 -521.28108 -3.9398561e-08 -3.5022377e-08 -4.4962819e-08 -3.8210486e-08 -521.28108 0 417818 -521.28108 -521.28108 1.1934191e-08 1.3493405e-08 1.0423151e-08 1.1886017e-08 -521.28108 0 Loop time of 0.948695 on 1 procs for 639 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 = -521.278321668 -521.281084594 -521.281084594 Force two-norm initial, final = 0.600027 1.95839e-11 Force max component initial, final = 0.556622 1.00848e-11 Final line search alpha, max atom move = 1 1.00848e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78343 | 0.78343 | 0.78343 | 0.0 | 82.58 Neigh | 0.085536 | 0.085536 | 0.085536 | 0.0 | 9.02 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 2.23 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.05779 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 417818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417818 -521.3004 -521.3004 -69.692036 180.49139 175.37646 -564.94396 -521.3004 0 417900 -521.30223 -521.30223 7.490735 8.4495464 7.8329093 6.1897493 -521.30223 0 418000 -521.30225 -521.30225 1.9614402 10.280348 -4.3147738 -0.081253874 -521.30225 0 418100 -521.30225 -521.30225 -0.0063843707 0.019675926 0.099148321 -0.13797736 -521.30225 0 418200 -521.30225 -521.30225 -3.8517816e-06 -9.5885355e-05 0.00024220234 -0.00015787233 -521.30225 0 418300 -521.30225 -521.30225 -7.515126e-09 -8.7444838e-09 -6.2900358e-09 -7.5108584e-09 -521.30225 0 418316 -521.30225 -521.30225 2.2562486e-08 -7.4404942e-09 4.4743465e-08 3.0384486e-08 -521.30225 0 Loop time of 0.763917 on 1 procs for 498 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 = -521.300399385 -521.30224801 -521.30224801 Force two-norm initial, final = 0.487915 4.22142e-11 Force max component initial, final = 0.422272 3.34373e-11 Final line search alpha, max atom move = 1 3.34373e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62984 | 0.62984 | 0.62984 | 0.0 | 82.45 Neigh | 0.057132 | 0.057132 | 0.057132 | 0.0 | 7.48 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 2.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.06 Other | | 0.05946 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 418316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418316 -521.3175 -521.3175 -8.9080503 152.21712 247.29852 -426.23979 -521.3175 0 418400 -521.31851 -521.31851 -42.159612 -65.248479 -65.710757 4.4803986 -521.31851 0 418500 -521.31851 -521.31851 2.5558754 1.6053262 1.4804632 4.5818369 -521.31851 0 418600 -521.31851 -521.31851 0.0019848186 0.0016516845 0.0022624253 0.002040346 -521.31851 0 418636 -521.31851 -521.31851 -0.00015581983 0.00026540955 -0.00054824314 -0.0001846259 -521.31851 0 Loop time of 0.587138 on 1 procs for 320 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.317503763 -521.318513616 -521.318513616 Force two-norm initial, final = 0.401566 5.12474e-07 Force max component initial, final = 0.318553 4.0966e-07 Final line search alpha, max atom move = 1 4.0966e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50675 | 0.50675 | 0.50675 | 0.0 | 86.31 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 6.42 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 2.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.05 Other | | 0.03027 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 418636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418636 -521.33334 -521.33334 -32.259546 -52.315609 267.9916 -312.45463 -521.33334 0 418700 -521.33373 -521.33373 9.8204267 59.112634 42.991434 -72.642787 -521.33373 0 418800 -521.33374 -521.33374 1.2219018 0.43422095 1.8364625 1.3950218 -521.33374 0 418900 -521.33374 -521.33374 0.066599852 0.15386425 0.0061774327 0.03975787 -521.33374 0 419000 -521.33374 -521.33374 -0.018290741 -0.12308854 -0.029007345 0.097223666 -521.33374 0 419100 -521.33374 -521.33374 -2.5485758e-06 -2.1224491e-05 1.5142158e-05 -1.5633938e-06 -521.33374 0 419200 -521.33374 -521.33374 5.8074141e-09 3.509945e-07 -9.9078673e-08 -2.3449359e-07 -521.33374 0 419261 -521.33374 -521.33374 -5.3283418e-09 9.9773749e-09 -1.6345578e-08 -9.6168222e-09 -521.33374 0 Loop time of 1.08762 on 1 procs for 625 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 = -521.333336237 -521.333737892 -521.333737892 Force two-norm initial, final = 0.317049 2.59902e-11 Force max component initial, final = 0.233492 1.22127e-11 Final line search alpha, max atom move = 1 1.22127e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84028 | 0.84028 | 0.84028 | 0.0 | 77.26 Neigh | 0.066042 | 0.066042 | 0.066042 | 0.0 | 6.07 Comm | 0.067541 | 0.067541 | 0.067541 | 0.0 | 6.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.06 Other | | 0.113 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419261 -521.35117 -521.35117 -94.197907 -358.28498 236.22106 -160.5298 -521.35117 0 419300 -521.35124 -521.35124 0.94818878 3.3195843 1.1361971 -1.6112151 -521.35124 0 419400 -521.35125 -521.35125 1.0531867 2.0072203 1.1747654 -0.022425732 -521.35125 0 419500 -521.35125 -521.35125 1.0129288 1.0168944 1.1064075 0.91548446 -521.35125 0 419600 -521.35125 -521.35125 0.64217901 0.15917214 0.53234499 1.2350199 -521.35125 0 419700 -521.35125 -521.35125 0.045209535 0.065491056 0.10651386 -0.036376307 -521.35125 0 419800 -521.35125 -521.35125 -0.00017463507 0.0041810707 0.0018672183 -0.0065721942 -521.35125 0 419900 -521.35125 -521.35125 0.0095637173 -0.00045183943 0.015767503 0.013375489 -521.35125 0 419902 -521.35125 -521.35125 -0.0039498494 -0.0052692933 -0.00062554735 -0.0059547076 -521.35125 0 Loop time of 0.747837 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 = -521.351168889 -521.351249129 -521.351249129 Force two-norm initial, final = 0.343065 6.63539e-06 Force max component initial, final = 0.267721 4.44954e-06 Final line search alpha, max atom move = 1 4.44954e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64757 | 0.64757 | 0.64757 | 0.0 | 86.59 Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 1.64 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06594 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 419902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419902 -521.36983 -521.36983 -102.562 -533.31785 158.4564 67.175435 -521.36983 0 420000 -521.36999 -521.36999 24.741016 21.932185 35.923575 16.36729 -521.36999 0 420100 -521.36999 -521.36999 0.7939978 0.14417464 0.95841685 1.2794019 -521.36999 0 420200 -521.36999 -521.36999 0.51045436 0.39126531 1.214624 -0.07452627 -521.36999 0 420300 -521.36999 -521.36999 0.0078752043 0.027816124 0.075682568 -0.079873079 -521.36999 0 420400 -521.36999 -521.36999 0.00010435651 -0.0011036828 -0.0003734903 0.0017902426 -521.36999 0 420500 -521.36999 -521.36999 -4.4041278e-07 -4.0971365e-07 -4.4525312e-07 -4.6627156e-07 -521.36999 0 420523 -521.36999 -521.36999 -7.5792564e-08 -9.1644815e-08 -4.4485174e-08 -9.1247702e-08 -521.36999 0 Loop time of 1.22554 on 1 procs for 621 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 = -521.369825018 -521.369990671 -521.369990671 Force two-norm initial, final = 0.421391 1.04759e-10 Force max component initial, final = 0.398492 6.84875e-11 Final line search alpha, max atom move = 1 6.84875e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 90.07 Neigh | 0.0027859 | 0.0027859 | 0.0027859 | 0.0 | 0.23 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 2.71 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 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: 4536 ave 4536 max 4536 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420523 -521.38504 -521.38504 -38.707222 -488.05222 59.477724 312.45284 -521.38504 0 420600 -521.38574 -521.38574 -3.0003923 -3.7597751 -2.4163651 -2.8250368 -521.38574 0 420700 -521.38574 -521.38574 -1.0520462 -1.2721839 -1.6529019 -0.2310527 -521.38574 0 420800 -521.38574 -521.38574 -1.1563595 -1.282588 -0.51937042 -1.66712 -521.38574 0 420900 -521.38574 -521.38574 -0.26490405 -0.24126883 0.077345833 -0.63078916 -521.38574 0 421000 -521.38574 -521.38574 -0.05164385 -0.081743806 -0.016889565 -0.05629818 -521.38574 0 421100 -521.38574 -521.38574 0.00027933227 -0.0081658949 0.0039575153 0.0050463764 -521.38574 0 421200 -521.38574 -521.38574 0.0071727445 0.0024157447 0.0053030074 0.013799481 -521.38574 0 421300 -521.38574 -521.38574 0.00044217751 0.00065585031 -0.0010134948 0.001684177 -521.38574 0 421400 -521.38574 -521.38574 1.2095107e-08 -1.5300638e-07 8.8126716e-08 1.0116499e-07 -521.38574 0 421457 -521.38574 -521.38574 2.5895274e-08 3.5919366e-08 2.8330433e-09 3.8933414e-08 -521.38574 0 Loop time of 1.46144 on 1 procs for 934 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 = -521.38504054 -521.385744649 -521.385744649 Force two-norm initial, final = 0.447866 4.49377e-11 Force max component initial, final = 0.364669 2.90875e-11 Final line search alpha, max atom move = 1 2.90875e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 85.89 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 0.78 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.10 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.07 Other | | 0.1628 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 421457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421457 -521.39371 -521.39371 18.643346 -384.28469 -27.714317 467.92904 -521.39371 0 421500 -521.39503 -521.39503 2.0247055 3.9313941 -5.345881 7.4886035 -521.39503 0 421600 -521.39506 -521.39506 0.39656028 1.6270244 0.31262455 -0.74996813 -521.39506 0 421700 -521.39506 -521.39506 0.44817569 0.029654286 0.72494534 0.58992744 -521.39506 0 421800 -521.39506 -521.39506 0.22840277 0.58640077 -0.17703466 0.2758422 -521.39506 0 421900 -521.39506 -521.39506 0.00099611927 0.00059196129 0.00011881449 0.002277582 -521.39506 0 422000 -521.39506 -521.39506 4.9556166e-07 4.8680275e-07 5.3096237e-07 4.6891987e-07 -521.39506 0 422064 -521.39506 -521.39506 4.4800494e-09 -1.7187402e-08 1.5934887e-08 1.4692663e-08 -521.39506 0 Loop time of 0.969316 on 1 procs for 607 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 = -521.393713938 -521.395063058 -521.395063058 Force two-norm initial, final = 0.477819 3.89779e-11 Force max component initial, final = 0.34965 1.28456e-11 Final line search alpha, max atom move = 1 1.28456e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 83.88 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 3.26 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.36 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.1008 | | | 10.40 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: 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 = 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 : 422064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422064 -521.39491 -521.39491 43.848004 -315.3979 -68.03096 514.97288 -521.39491 0 422100 -521.39654 -521.39654 68.187828 87.919927 42.541119 74.102439 -521.39654 0 422200 -521.39665 -521.39665 -0.54963118 -0.63836097 -0.2058934 -0.80463917 -521.39665 0 422300 -521.39665 -521.39665 -1.4303103 -1.0020177 -3.1368336 -0.15207961 -521.39665 0 422400 -521.39665 -521.39665 -0.25761229 -0.17879756 -0.16300041 -0.43103888 -521.39665 0 422500 -521.39665 -521.39665 0.016249724 0.054958726 0.12110559 -0.12731514 -521.39665 0 422600 -521.39665 -521.39665 4.3804503e-05 4.678679e-05 4.5210278e-05 3.9416442e-05 -521.39665 0 422700 -521.39665 -521.39665 4.7688901e-07 -2.6531556e-07 1.0057034e-06 6.9027925e-07 -521.39665 0 422800 -521.39665 -521.39665 3.8847243e-08 3.6656583e-08 4.748008e-08 3.2405065e-08 -521.39665 0 422836 -521.39665 -521.39665 3.1424864e-08 4.5433365e-08 5.0821163e-09 4.3759111e-08 -521.39665 0 Loop time of 1.49611 on 1 procs for 772 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.394909736 -521.396645554 -521.396645554 Force two-norm initial, final = 0.488532 5.35233e-11 Force max component initial, final = 0.384832 3.39582e-11 Final line search alpha, max atom move = 1 3.39582e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 79.40 Neigh | 0.053471 | 0.053471 | 0.053471 | 0.0 | 3.57 Comm | 0.044262 | 0.044262 | 0.044262 | 0.0 | 2.96 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.2093 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 422836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422836 -521.38764 -521.38764 102.70103 -185.41776 -44.517147 538.038 -521.38764 0 422900 -521.38955 -521.38955 -41.477183 -38.412399 -33.19968 -52.819471 -521.38955 0 423000 -521.38956 -521.38956 0.51873652 0.84295771 0.7505129 -0.037261054 -521.38956 0 423100 -521.38956 -521.38956 0.67371972 0.87789488 1.3539313 -0.21066699 -521.38956 0 423200 -521.38956 -521.38956 -0.17167191 -0.32099533 -0.59209408 0.39807367 -521.38956 0 423300 -521.38956 -521.38956 0.0073509642 0.030718775 0.027082812 -0.035748694 -521.38956 0 423400 -521.38956 -521.38956 0.025139126 0.013548972 0.027382098 0.034486307 -521.38956 0 423500 -521.38956 -521.38956 0.00092131825 -0.0074116751 0.015312312 -0.0051366821 -521.38956 0 423600 -521.38956 -521.38956 0.0058384399 0.0051685547 0.0053825042 0.0069642606 -521.38956 0 423641 -521.38956 -521.38956 -0.00118316 -0.0011520819 -0.0011855127 -0.0012118853 -521.38956 0 Loop time of 1.07263 on 1 procs for 805 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 = -521.387637338 -521.389564076 -521.389564076 Force two-norm initial, final = 0.469375 1.53246e-06 Force max component initial, final = 0.402102 9.05615e-07 Final line search alpha, max atom move = 1 9.05615e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86052 | 0.86052 | 0.86052 | 0.0 | 80.23 Neigh | 0.086866 | 0.086866 | 0.086866 | 0.0 | 8.10 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 2.68 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.08 Other | | 0.0954 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 423641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423641 -521.37062 -521.37062 204.91009 -6.8829956 13.323588 608.28968 -521.37062 0 423700 -521.37264 -521.37264 -120.12679 -47.123157 -114.65359 -198.60363 -521.37264 0 423800 -521.37266 -521.37266 1.3866552 2.265039 0.95046211 0.94446452 -521.37266 0 423900 -521.37266 -521.37266 1.0470104 1.1652864 1.2086653 0.76707934 -521.37266 0 424000 -521.37266 -521.37266 -1.1848685 -1.1547185 -1.0963149 -1.3035721 -521.37266 0 424100 -521.37266 -521.37266 -0.24118619 -0.15692505 -0.42910047 -0.13753303 -521.37266 0 424101 -521.37266 -521.37266 0.14480643 0.27290039 -0.17727567 0.33879458 -521.37266 0 Loop time of 1.01754 on 1 procs for 460 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 = -521.370623438 -521.372659411 -521.372659411 Force two-norm initial, final = 0.497564 0.000361242 Force max component initial, final = 0.454646 0.000253205 Final line search alpha, max atom move = 1 0.000253205 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8112 | 0.8112 | 0.8112 | 0.0 | 79.72 Neigh | 0.10445 | 0.10445 | 0.10445 | 0.0 | 10.27 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.81 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.0828 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 80 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 : 424101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424101 -521.34378 -521.34378 311.25911 129.87542 73.616069 730.28585 -521.34378 0 424200 -521.34583 -521.34583 -8.7832968 -4.3018512 -3.7471359 -18.300903 -521.34583 0 424300 -521.34583 -521.34583 -2.5350751 -3.7939552 0.38020391 -4.1914739 -521.34583 0 424400 -521.34583 -521.34583 -1.0304018 0.10631343 -1.7139673 -1.4835515 -521.34583 0 424500 -521.34583 -521.34583 -0.14312252 -0.17733813 -0.012688925 -0.23934049 -521.34583 0 424600 -521.34583 -521.34583 0.0041650589 0.011811602 -0.010193239 0.010876814 -521.34583 0 424700 -521.34583 -521.34583 0.0047524023 0.0058937029 0.004217166 0.0041463379 -521.34583 0 424800 -521.34583 -521.34583 0.00020806185 0.00095294582 0.00085687065 -0.0011856309 -521.34583 0 424900 -521.34583 -521.34583 4.3320673e-08 1.9530983e-07 -8.36498e-08 1.8301987e-08 -521.34583 0 424930 -521.34583 -521.34583 -1.218136e-08 -6.1640696e-09 -1.4648521e-08 -1.573149e-08 -521.34583 0 Loop time of 1.75235 on 1 procs for 829 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 = -521.343777235 -521.345834537 -521.345834537 Force two-norm initial, final = 0.590813 2.27016e-11 Force max component initial, final = 0.545892 1.17588e-11 Final line search alpha, max atom move = 1 1.17588e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 82.71 Neigh | 0.099055 | 0.099055 | 0.099055 | 0.0 | 5.65 Comm | 0.063962 | 0.063962 | 0.063962 | 0.0 | 3.65 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.1389 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424930 -521.30925 -521.30925 395.57078 208.81098 126.77291 851.12845 -521.30925 0 425000 -521.3112 -521.3112 0.67198127 3.1234123 5.1828568 -6.2903253 -521.3112 0 425100 -521.3112 -521.3112 -0.078350795 -0.038065701 -0.050866186 -0.1461205 -521.3112 0 425200 -521.3112 -521.3112 -0.27709815 0.058943357 -0.1978598 -0.69237802 -521.3112 0 425300 -521.3112 -521.3112 0.04225673 -0.00075507965 -0.20628018 0.33380545 -521.3112 0 425400 -521.3112 -521.3112 -0.00021678531 -0.00047841339 0.0026174121 -0.0027893546 -521.3112 0 425500 -521.3112 -521.3112 -1.6942941e-06 5.093983e-06 5.9004458e-07 -1.076691e-05 -521.3112 0 425585 -521.3112 -521.3112 3.5715306e-09 -2.9525512e-08 6.655805e-08 -2.6317947e-08 -521.3112 0 Loop time of 0.926887 on 1 procs for 655 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.30924932 -521.311203452 -521.311203452 Force two-norm initial, final = 0.686129 7.41142e-11 Force max component initial, final = 0.636314 4.97702e-11 Final line search alpha, max atom move = 1 4.97702e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76613 | 0.76613 | 0.76613 | 0.0 | 82.66 Neigh | 0.042898 | 0.042898 | 0.042898 | 0.0 | 4.63 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 3.84 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.08144 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 78 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 : 425585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425585 -521.27123 -521.27123 435.28978 249.79363 166.75632 889.31939 -521.27123 0 425600 -521.27261 -521.27261 -27.023635 -39.392857 -46.60753 4.9294814 -521.27261 0 425700 -521.27287 -521.27287 -3.1008419 3.62401 -0.61823367 -12.308302 -521.27287 0 425800 -521.27287 -521.27287 -0.019944143 -0.28224975 -0.010406587 0.23282391 -521.27287 0 425900 -521.27287 -521.27287 -0.0012701263 -0.0022128142 0.0015075425 -0.0031051073 -521.27287 0 426000 -521.27287 -521.27287 -8.5078479e-07 -7.9517002e-06 4.5867538e-06 8.1259208e-07 -521.27287 0 426087 -521.27287 -521.27287 -1.8769477e-08 -1.1613168e-08 -2.9046188e-08 -1.5649076e-08 -521.27287 0 Loop time of 0.816411 on 1 procs for 502 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 = -521.271230255 -521.272872508 -521.272872508 Force two-norm initial, final = 0.718639 3.2568e-11 Force max component initial, final = 0.664978 2.17238e-11 Final line search alpha, max atom move = 1 2.17238e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69173 | 0.69173 | 0.69173 | 0.0 | 84.73 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 5.45 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.05406 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 426087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426087 -521.23481 -521.23481 415.98515 267.50816 180.39956 800.04772 -521.23481 0 426100 -521.23573 -521.23573 23.038325 4.1530835 -60.90069 125.86258 -521.23573 0 426200 -521.23593 -521.23593 9.8295038 8.6966283 8.1307508 12.661132 -521.23593 0 426300 -521.23594 -521.23594 -0.0048591036 0.069874148 -0.017265315 -0.067186144 -521.23594 0 426400 -521.23594 -521.23594 -0.00015225322 -0.0042956693 -0.00099747922 0.0048363889 -521.23594 0 426500 -521.23594 -521.23594 -2.3272529e-07 -5.6038069e-06 7.3094837e-06 -2.4038527e-06 -521.23594 0 426576 -521.23594 -521.23594 -5.8365222e-09 -1.7430094e-08 1.4336003e-08 -1.4415476e-08 -521.23594 0 Loop time of 0.621988 on 1 procs for 489 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 = -521.234812273 -521.235936475 -521.235936475 Force two-norm initial, final = 0.656103 2.26097e-11 Force max component initial, final = 0.598333 1.30373e-11 Final line search alpha, max atom move = 1 1.30373e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5011 | 0.5011 | 0.5011 | 0.0 | 80.56 Neigh | 0.048659 | 0.048659 | 0.048659 | 0.0 | 7.82 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.05235 | | | 8.42 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 = 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 : 426576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426576 -521.20468 -521.20468 344.57033 259.47104 140.11088 634.12906 -521.20468 0 426600 -521.20519 -521.20519 22.244478 76.628075 46.399302 -56.293944 -521.20519 0 426700 -521.20527 -521.20527 -1.5391174 -3.374608 -0.96151593 -0.28122825 -521.20527 0 426800 -521.20527 -521.20527 0.12669205 0.14840978 0.083617613 0.14804876 -521.20527 0 426900 -521.20527 -521.20527 0.409756 0.10517312 0.39795751 0.72613737 -521.20527 0 427000 -521.20527 -521.20527 0.0028189191 0.0006952401 0.007291706 0.00046981113 -521.20527 0 427097 -521.20527 -521.20527 -1.3824048e-05 -1.6342583e-05 -1.2969349e-05 -1.2160211e-05 -521.20527 0 Loop time of 0.816719 on 1 procs for 521 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 = -521.204681474 -521.205268611 -521.205268611 Force two-norm initial, final = 0.528976 1.81154e-08 Force max component initial, final = 0.474326 1.22255e-08 Final line search alpha, max atom move = 1 1.22255e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70981 | 0.70981 | 0.70981 | 0.0 | 86.91 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 3.71 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 2.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.0567 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 427097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427097 -521.18427 -521.18427 253.80657 238.3157 42.135082 480.96894 -521.18427 0 427100 -521.18429 -521.18429 23.203127 22.298416 30.128188 17.182776 -521.18429 0 427200 -521.18451 -521.18451 -2.4314744 -2.7300511 -2.3623502 -2.2020218 -521.18451 0 427300 -521.18451 -521.18451 -1.2695519 -1.8694208 -1.3198252 -0.61940974 -521.18451 0 427400 -521.18451 -521.18451 -2.601096 -2.6694523 -3.3975868 -1.7362489 -521.18451 0 427500 -521.18451 -521.18451 -0.47559689 -0.61563692 -0.29807708 -0.51307667 -521.18451 0 427600 -521.18451 -521.18451 0.00023225061 0.00013550492 0.00020492959 0.0003563173 -521.18451 0 427700 -521.18451 -521.18451 -1.7624401e-05 -1.1829605e-05 -6.1792908e-06 -3.4864309e-05 -521.18451 0 427787 -521.18451 -521.18451 1.632424e-07 1.5107569e-07 2.4479678e-07 9.3854729e-08 -521.18451 0 Loop time of 1.5605 on 1 procs for 690 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 = -521.184269001 -521.184509121 -521.184509121 Force two-norm initial, final = 0.405035 2.28127e-10 Force max component initial, final = 0.359812 1.83159e-10 Final line search alpha, max atom move = 1 1.83159e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 86.36 Neigh | 0.032042 | 0.032042 | 0.032042 | 0.0 | 2.05 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 2.48 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1412 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 427787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427787 -521.17506 -521.17506 180.96372 241.0783 -63.240607 365.05347 -521.17506 0 427800 -521.17515 -521.17515 18.026331 20.1537 16.780498 17.144793 -521.17515 0 427900 -521.17518 -521.17518 -1.1095252 -6.4791427 1.4009134 1.7496539 -521.17518 0 428000 -521.17518 -521.17518 0.14326983 0.15357871 0.084773057 0.19145772 -521.17518 0 428100 -521.17518 -521.17518 0.083739913 0.13190989 0.12337532 -0.0040654649 -521.17518 0 428200 -521.17518 -521.17518 0.0037799974 0.0081544699 0.015484143 -0.01229862 -521.17518 0 428300 -521.17518 -521.17518 -4.1647481e-05 -2.0478991e-05 4.9372512e-05 -0.00015383596 -521.17518 0 428395 -521.17518 -521.17518 -3.8824159e-09 -3.5526301e-10 -9.736711e-09 -1.5552737e-09 -521.17518 0 Loop time of 0.663766 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 = -521.175059005 -521.175184582 -521.175184582 Force two-norm initial, final = 0.333012 4.09702e-11 Force max component initial, final = 0.273122 9.70983e-12 Final line search alpha, max atom move = 1 9.70983e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57109 | 0.57109 | 0.57109 | 0.0 | 86.04 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.26 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 2.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05785 | | | 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: 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 = 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 : 428395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428395 -521.17596 -521.17596 119.74547 253.97691 -125.43805 230.69754 -521.17596 0 428400 -521.17601 -521.17601 262.24884 470.41996 -58.616766 374.94333 -521.17601 0 428500 -521.17614 -521.17614 0.086056201 0.27441825 -0.80861022 0.79236058 -521.17614 0 428600 -521.17614 -521.17614 0.11046751 0.12054107 0.10388719 0.10697426 -521.17614 0 428700 -521.17614 -521.17614 0.00029775194 0.00050134991 0.00011125865 0.00028064727 -521.17614 0 428763 -521.17614 -521.17614 3.8930961e-06 2.128367e-06 5.7028163e-06 3.8481049e-06 -521.17614 0 Loop time of 0.385288 on 1 procs for 368 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 = -521.175961623 -521.17614012 -521.17614012 Force two-norm initial, final = 0.280682 2.21805e-08 Force max component initial, final = 0.190028 7.15462e-09 Final line search alpha, max atom move = 1 7.15462e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.339 | 0.339 | 0.339 | 0.0 | 87.99 Neigh | 0.0055025 | 0.0055025 | 0.0055025 | 0.0 | 1.43 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 2.65 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.03014 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 428763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428763 -521.18367 -521.18367 23.84615 203.70215 -146.99597 14.832265 -521.18367 0 428800 -521.18411 -521.18411 -12.753623 -21.555328 -15.289178 -1.4163629 -521.18411 0 428900 -521.18411 -521.18411 -2.0982463 -3.3079747 -2.2700186 -0.71674566 -521.18411 0 429000 -521.18411 -521.18411 -1.1224449 -0.74336297 -2.3705809 -0.25339076 -521.18411 0 429100 -521.18411 -521.18411 -0.95834296 -1.8697321 -0.14701081 -0.85828598 -521.18411 0 429200 -521.18411 -521.18411 -0.4907762 0.38257395 -0.81979136 -1.0351112 -521.18411 0 429300 -521.18411 -521.18411 -0.68139346 -0.51802049 -0.73564243 -0.79051746 -521.18411 0 429400 -521.18411 -521.18411 -0.057773074 -0.20928553 -0.0035144343 0.039480744 -521.18411 0 429500 -521.18411 -521.18411 0.10312023 0.20455529 0.47422632 -0.3694209 -521.18411 0 429600 -521.18411 -521.18411 -0.0011467534 0.0027576555 -0.0048495767 -0.0013483388 -521.18411 0 429700 -521.18411 -521.18411 0.00020198762 0.017574866 -0.016218569 -0.00075033362 -521.18411 0 429800 -521.18411 -521.18411 -0.012857784 0.002605673 -0.031522009 -0.0096570171 -521.18411 0 429900 -521.18411 -521.18411 -2.5905658e-08 -1.5837735e-06 -1.5362271e-06 3.0422837e-06 -521.18411 0 430000 -521.18411 -521.18411 5.1640271e-09 1.5856846e-08 -1.2672412e-08 1.2307648e-08 -521.18411 0 430020 -521.18411 -521.18411 -3.2791275e-08 -3.9715935e-08 -2.405883e-08 -3.4599059e-08 -521.18411 0 Loop time of 1.87334 on 1 procs for 1257 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 = -521.183674888 -521.184114741 -521.184114741 Force two-norm initial, final = 0.210451 4.52869e-11 Force max component initial, final = 0.152415 2.97137e-11 Final line search alpha, max atom move = 1 2.97137e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 88.14 Neigh | 0.02447 | 0.02447 | 0.02447 | 0.0 | 1.31 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 2.13 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.07 Other | | 0.1562 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 430020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430020 -521.19466 -521.19466 -117.66853 78.19502 -153.96004 -277.24058 -521.19466 0 430100 -521.19571 -521.19571 0.96543772 4.4660245 6.229277 -7.7989884 -521.19571 0 430200 -521.19572 -521.19572 1.3747429 0.62668884 -1.3653097 4.8628494 -521.19572 0 430300 -521.19572 -521.19572 1.0570232 0.72320974 0.036946016 2.4109137 -521.19572 0 430400 -521.19572 -521.19572 2.5702954 2.6765221 1.7070867 3.3272774 -521.19572 0 430500 -521.19572 -521.19572 0.79535175 0.92731863 0.21778191 1.2409547 -521.19572 0 430600 -521.19572 -521.19572 0.085005853 0.48463487 0.0034654953 -0.23308281 -521.19572 0 430700 -521.19572 -521.19572 0.040262167 0.066350899 0.035929433 0.018506168 -521.19572 0 430800 -521.19572 -521.19572 -0.00048817917 -0.0025061046 0.0021039592 -0.0010623921 -521.19572 0 430900 -521.19572 -521.19572 -0.0001597028 -0.00012113638 -0.00017218683 -0.0001857852 -521.19572 0 431000 -521.19572 -521.19572 -5.7026643e-08 1.2578407e-07 -1.7604252e-07 -1.2082149e-07 -521.19572 0 431025 -521.19572 -521.19572 2.4682128e-07 4.4984787e-07 1.0801429e-07 1.8260168e-07 -521.19572 0 Loop time of 1.56778 on 1 procs for 1005 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 = -521.194656393 -521.195721822 -521.195721822 Force two-norm initial, final = 0.275468 3.73406e-10 Force max component initial, final = 0.20743 3.36518e-10 Final line search alpha, max atom move = 1 3.36518e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 87.02 Neigh | 0.034394 | 0.034394 | 0.034394 | 0.0 | 2.19 Comm | 0.048355 | 0.048355 | 0.048355 | 0.0 | 3.08 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.07 Other | | 0.1194 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 431025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431025 -521.20735 -521.20735 -253.41772 -36.439273 -154.14092 -569.67298 -521.20735 0 431100 -521.20931 -521.20931 -86.826652 -35.618272 -32.165692 -192.69599 -521.20931 0 431200 -521.20936 -521.20936 -0.86636324 -0.17838137 -1.7915083 -0.62920004 -521.20936 0 431300 -521.20937 -521.20937 3.2623185 5.3198329 -0.30300213 4.7701246 -521.20937 0 431400 -521.20937 -521.20937 -0.10662244 -0.11996607 -0.11012301 -0.089778245 -521.20937 0 431473 -521.20937 -521.20937 -4.3715305e-05 -6.8908693e-05 -5.3511323e-05 -8.7258977e-06 -521.20937 0 Loop time of 0.648887 on 1 procs for 448 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 = -521.207347719 -521.209365293 -521.209365293 Force two-norm initial, final = 0.469715 1.09334e-07 Force max component initial, final = 0.426174 5.1538e-08 Final line search alpha, max atom move = 1 5.1538e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51262 | 0.51262 | 0.51262 | 0.0 | 79.00 Neigh | 0.06584 | 0.06584 | 0.06584 | 0.0 | 10.15 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 2.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.08 Other | | 0.05097 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 431473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431473 -521.22241 -521.22241 -309.76864 -37.053263 -124.91513 -767.33752 -521.22241 0 431500 -521.22489 -521.22489 -90.804419 -117.21268 -39.278151 -115.92242 -521.22489 0 431600 -521.22525 -521.22525 0.26187656 0.57844871 -1.6397578 1.8469388 -521.22525 0 431700 -521.22525 -521.22525 -1.9351579 -2.9645958 -0.73517581 -2.1057021 -521.22525 0 431800 -521.22525 -521.22525 -2.5989151 -3.9595574 -1.4725459 -2.3646421 -521.22525 0 431900 -521.22525 -521.22525 -0.059754874 -0.14364714 0.20730857 -0.24292605 -521.22525 0 432000 -521.22525 -521.22525 -5.8362053e-05 0.0066142612 -0.0023249779 -0.0044643695 -521.22525 0 432036 -521.22525 -521.22525 0.00067848099 -0.00082654492 0.001283902 0.001578086 -521.22525 0 Loop time of 0.837638 on 1 procs for 563 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.222410646 -521.225248723 -521.225248723 Force two-norm initial, final = 0.608754 9.09154e-06 Force max component initial, final = 0.573929 2.15352e-06 Final line search alpha, max atom move = 1 2.15352e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66542 | 0.66542 | 0.66542 | 0.0 | 79.44 Neigh | 0.058354 | 0.058354 | 0.058354 | 0.0 | 6.97 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 4.45 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.07581 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 432036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432036 -521.24059 -521.24059 -258.16469 77.461535 -42.953887 -809.00171 -521.24059 0 432100 -521.24345 -521.24345 -40.239338 -23.758927 -65.22111 -31.737978 -521.24345 0 432200 -521.24358 -521.24358 -0.27462672 0.35212948 -0.80132226 -0.37468736 -521.24358 0 432300 -521.24358 -521.24358 0.064156084 -0.07455856 0.028559668 0.23846714 -521.24358 0 432400 -521.24358 -521.24358 -0.034034966 -0.042409789 -0.030335674 -0.029359436 -521.24358 0 432500 -521.24358 -521.24358 -3.0448592e-05 0.00017386626 -0.00033234993 6.7137898e-05 -521.24358 0 432571 -521.24358 -521.24358 2.4238132e-10 -1.8207433e-08 1.521089e-08 3.7236878e-09 -521.24358 0 Loop time of 0.692925 on 1 procs for 535 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 = -521.240590993 -521.243577997 -521.243577997 Force two-norm initial, final = 0.634938 1.18818e-10 Force max component initial, final = 0.604938 2.62299e-11 Final line search alpha, max atom move = 1 2.62299e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55236 | 0.55236 | 0.55236 | 0.0 | 79.71 Neigh | 0.061873 | 0.061873 | 0.061873 | 0.0 | 8.93 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 3.09 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05658 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 432571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432571 -521.26021 -521.26021 -136.66249 207.77818 75.648136 -693.41378 -521.26021 0 432600 -521.26242 -521.26242 284.50617 270.02924 410.10634 173.38293 -521.26242 0 432700 -521.26261 -521.26261 6.9573485 10.329219 9.6431856 0.89964107 -521.26261 0 432800 -521.26261 -521.26261 0.010188369 0.039544485 -0.14684317 0.13786379 -521.26261 0 432900 -521.26261 -521.26261 -6.9746034e-05 0.00045114078 -0.0017048079 0.001044429 -521.26261 0 433000 -521.26261 -521.26261 1.3840213e-08 2.1231875e-06 -1.1299573e-06 -9.5170955e-07 -521.26261 0 433054 -521.26261 -521.26261 1.4627105e-09 2.547311e-08 -3.7695602e-08 1.6610623e-08 -521.26261 0 Loop time of 1.09419 on 1 procs for 483 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 = -521.260211979 -521.262611904 -521.262611904 Force two-norm initial, final = 0.568947 3.99526e-11 Force max component initial, final = 0.518379 2.81739e-11 Final line search alpha, max atom move = 1 2.81739e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86028 | 0.86028 | 0.86028 | 0.0 | 78.62 Neigh | 0.046272 | 0.046272 | 0.046272 | 0.0 | 4.23 Comm | 0.059115 | 0.059115 | 0.059115 | 0.0 | 5.40 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.17 Other | | 0.1157 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 433054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433054 -521.27778 -521.27778 -17.463613 275.70608 176.01114 -504.10806 -521.27778 0 433100 -521.27922 -521.27922 -103.91862 -58.685756 -103.12625 -149.94385 -521.27922 0 433200 -521.27928 -521.27928 -5.7659981 -9.844347 -6.4098397 -1.0438076 -521.27928 0 433300 -521.27928 -521.27928 -1.0119427 -1.1144141 -1.5134154 -0.40799873 -521.27928 0 433400 -521.27928 -521.27928 -0.99739072 -1.4805683 -0.52079364 -0.99081022 -521.27928 0 433500 -521.27928 -521.27928 0.089450899 0.027062604 0.41404769 -0.1727576 -521.27928 0 433600 -521.27928 -521.27928 -0.030537278 -0.03396915 -0.025909766 -0.031732919 -521.27928 0 433700 -521.27928 -521.27928 0.00082542219 -0.004684041 0.003921878 0.0032384296 -521.27928 0 433800 -521.27928 -521.27928 3.2894925e-06 2.1215282e-05 3.457685e-05 -4.5923654e-05 -521.27928 0 433898 -521.27928 -521.27928 2.5049244e-07 -1.3433049e-05 1.5782378e-05 -1.5978517e-06 -521.27928 0 Loop time of 1.2477 on 1 procs for 844 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 = -521.27777973 -521.279283797 -521.279283797 Force two-norm initial, final = 0.469216 1.55533e-08 Force max component initial, final = 0.376787 1.17943e-08 Final line search alpha, max atom move = 1 1.17943e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 85.55 Neigh | 0.024721 | 0.024721 | 0.024721 | 0.0 | 1.98 Comm | 0.032919 | 0.032919 | 0.032919 | 0.0 | 2.64 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.016072 | 0.016072 | 0.016072 | 0.0 | 1.29 Other | | 0.1064 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 433898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433898 -521.29162 -521.29162 54.424908 268.82494 226.27989 -331.8301 -521.29162 0 433900 -521.29166 -521.29166 1.1170257 -28.319772 -22.358198 54.029046 -521.29166 0 434000 -521.29231 -521.29231 -5.6638348 -12.796637 1.5128716 -5.7077389 -521.29231 0 434100 -521.29232 -521.29232 0.66879421 0.82091923 -0.31430803 1.4997714 -521.29232 0 434200 -521.29232 -521.29232 1.7954192 1.5253568 0.89385694 2.967044 -521.29232 0 434300 -521.29232 -521.29232 0.084119962 0.094432619 0.055054878 0.10287239 -521.29232 0 434400 -521.29232 -521.29232 0.0041053819 -0.0075662304 0.007622729 0.012259647 -521.29232 0 434485 -521.29232 -521.29232 -0.075852623 -0.13472157 -0.034695019 -0.058141285 -521.29232 0 Loop time of 0.974845 on 1 procs for 587 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 = -521.291619745 -521.292317276 -521.292317276 Force two-norm initial, final = 0.372881 0.000115132 Force max component initial, final = 0.24799 0.000100668 Final line search alpha, max atom move = 1 0.000100668 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81154 | 0.81154 | 0.81154 | 0.0 | 83.25 Neigh | 0.07392 | 0.07392 | 0.07392 | 0.0 | 7.58 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 2.45 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.07 Other | | 0.06468 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 114 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 : 434485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434485 -521.30396 -521.30396 38.911905 94.628498 222.67488 -200.56766 -521.30396 0 434500 -521.3041 -521.3041 71.337075 69.53727 88.072922 56.401034 -521.3041 0 434600 -521.30414 -521.30414 -0.90539733 -1.7211885 -2.7645539 1.7695504 -521.30414 0 434700 -521.30415 -521.30415 -0.00048262893 -0.13049326 -0.019919941 0.14896532 -521.30415 0 434800 -521.30415 -521.30415 -0.28169655 -0.40566358 -0.16338936 -0.27603669 -521.30415 0 434900 -521.30415 -521.30415 -5.5928373e-05 1.6715211e-05 0.0073542177 -0.007538718 -521.30415 0 434980 -521.30415 -521.30415 2.2603053e-06 1.6715659e-06 2.1400286e-06 2.9693215e-06 -521.30415 0 Loop time of 0.604952 on 1 procs for 495 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 = -521.303957161 -521.304145065 -521.304145065 Force two-norm initial, final = 0.239191 6.93738e-09 Force max component initial, final = 0.166402 2.21912e-09 Final line search alpha, max atom move = 1 2.21912e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49914 | 0.49914 | 0.49914 | 0.0 | 82.51 Neigh | 0.033557 | 0.033557 | 0.033557 | 0.0 | 5.55 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.05307 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 60 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 : 434980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434980 -521.31811 -521.31811 -31.042709 -219.01905 184.47823 -58.5873 -521.31811 0 435000 -521.31813 -521.31813 3.6569248 4.9968573 0.043041018 5.9308761 -521.31813 0 435100 -521.31813 -521.31813 2.5857494 -0.075923587 1.2919339 6.541238 -521.31813 0 435200 -521.31813 -521.31813 -0.97624294 -0.47550023 -0.66080268 -1.7924259 -521.31813 0 435300 -521.31813 -521.31813 -0.18135578 -0.1765798 -0.205934 -0.16155354 -521.31813 0 435400 -521.31813 -521.31813 -0.0088573536 -0.032765616 0.00089949923 0.0052940556 -521.31813 0 435500 -521.31813 -521.31813 -0.0028015559 -0.00089659211 -0.0023919626 -0.0051161129 -521.31813 0 435600 -521.31813 -521.31813 -0.0003846503 -0.0030422712 0.003697921 -0.0018096007 -521.31813 0 435659 -521.31813 -521.31813 6.5465594e-05 -0.00030725288 0.00027943088 0.00022421878 -521.31813 0 Loop time of 1.03631 on 1 procs for 679 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 = -521.31810732 -521.318134278 -521.318134278 Force two-norm initial, final = 0.218984 4.82017e-07 Force max component initial, final = 0.163664 2.29612e-07 Final line search alpha, max atom move = 1 2.29612e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91212 | 0.91212 | 0.91212 | 0.0 | 88.02 Neigh | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 0.30 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.62 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.09297 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 435659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435659 -521.3339 -521.3339 -48.806741 -434.33216 133.79447 154.11747 -521.3339 0 435700 -521.33418 -521.33418 -13.554877 -13.862087 -15.728291 -11.074255 -521.33418 0 435800 -521.33419 -521.33419 -0.14798738 -1.0072323 0.14958391 0.41368622 -521.33419 0 435900 -521.33419 -521.33419 -0.91171994 -0.58661132 -1.099622 -1.0489265 -521.33419 0 436000 -521.33419 -521.33419 -0.020579695 -0.027762165 0.00095302713 -0.034929947 -521.33419 0 436100 -521.33419 -521.33419 -1.5197772e-08 2.1850445e-07 -2.231468e-07 -4.0950965e-08 -521.33419 0 436167 -521.33419 -521.33419 4.5640016e-09 -9.3487311e-08 1.3151728e-07 -2.4337968e-08 -521.33419 0 Loop time of 0.572973 on 1 procs for 508 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 = -521.333899337 -521.334188384 -521.334188384 Force two-norm initial, final = 0.364423 1.22334e-10 Force max component initial, final = 0.324556 9.82724e-11 Final line search alpha, max atom move = 1 9.82724e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 85.56 Neigh | 0.015841 | 0.015841 | 0.015841 | 0.0 | 2.76 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.82 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.08 Other | | 0.05018 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 436167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436167 -521.34709 -521.34709 25.699841 -410.16077 78.411048 408.84924 -521.34709 0 436200 -521.34807 -521.34807 -74.198846 -72.121216 -81.046313 -69.42901 -521.34807 0 436300 -521.3481 -521.3481 -0.27118524 -2.5831711 3.027503 -1.2578876 -521.3481 0 436400 -521.3481 -521.3481 0.40530982 0.19246239 0.30788351 0.71558355 -521.3481 0 436500 -521.3481 -521.3481 0.44203564 0.46799251 0.25483184 0.60328258 -521.3481 0 436600 -521.3481 -521.3481 -0.0039610425 -0.056308465 0.03349072 0.010934617 -521.3481 0 436700 -521.3481 -521.3481 -2.3461857e-07 -1.7838015e-06 9.4772182e-07 1.3222399e-07 -521.3481 0 436763 -521.3481 -521.3481 2.2440258e-09 4.0641999e-09 9.4602254e-09 -6.7923478e-09 -521.3481 0 Loop time of 0.79332 on 1 procs for 596 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 = -521.347088644 -521.348103748 -521.348103748 Force two-norm initial, final = 0.454248 5.02504e-11 Force max component initial, final = 0.306502 1.34647e-11 Final line search alpha, max atom move = 1 1.34647e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6353 | 0.6353 | 0.6353 | 0.0 | 80.08 Neigh | 0.051182 | 0.051182 | 0.051182 | 0.0 | 6.45 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.08549 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 436763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436763 -521.35361 -521.35361 113.82204 -282.67181 25.715092 598.42283 -521.35361 0 436800 -521.35539 -521.35539 -14.991588 -4.7594726 -54.031485 13.816194 -521.35539 0 436900 -521.35547 -521.35547 -1.3408058 4.3246648 3.3877767 -11.734859 -521.35547 0 437000 -521.35547 -521.35547 -0.053740097 -0.056083789 -0.055621181 -0.049515322 -521.35547 0 437100 -521.35547 -521.35547 -0.0030236219 0.00084767761 -0.00555133 -0.0043672133 -521.35547 0 437200 -521.35547 -521.35547 8.8056061e-07 -4.187365e-06 1.7931704e-05 -1.1102657e-05 -521.35547 0 437216 -521.35547 -521.35547 1.6050246e-05 1.5989588e-05 1.5826844e-05 1.6334305e-05 -521.35547 0 Loop time of 0.9142 on 1 procs for 453 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 = -521.353605432 -521.355472932 -521.355472932 Force two-norm initial, final = 0.525151 2.10941e-08 Force max component initial, final = 0.44722 1.22057e-08 Final line search alpha, max atom move = 1 1.22057e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76639 | 0.76639 | 0.76639 | 0.0 | 83.83 Neigh | 0.048217 | 0.048217 | 0.048217 | 0.0 | 5.27 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 1.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.06 Other | | 0.08155 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 437216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437216 -521.35256 -521.35256 126.78447 -257.88917 -9.6485991 647.89116 -521.35256 0 437300 -521.35486 -521.35486 5.6274401 1.4311152 9.6348113 5.8163938 -521.35486 0 437400 -521.35487 -521.35487 -2.2956961 -2.7904994 -0.7413143 -3.3552745 -521.35487 0 437500 -521.35487 -521.35487 -0.78332471 -1.3916292 -1.0064597 0.048114824 -521.35487 0 437600 -521.35487 -521.35487 -0.042406134 0.30084582 -0.088262127 -0.33980209 -521.35487 0 437700 -521.35487 -521.35487 -0.015569501 -0.17229559 0.088859534 0.036727551 -521.35487 0 437800 -521.35487 -521.35487 -0.11784523 -0.061463898 -0.25096889 -0.041102913 -521.35487 0 437900 -521.35487 -521.35487 -0.049282857 -0.032175723 -0.057163302 -0.058509545 -521.35487 0 438000 -521.35487 -521.35487 0.00055479544 0.00031374139 0.0011680252 0.00018261971 -521.35487 0 438100 -521.35487 -521.35487 -2.494443e-07 -5.0771201e-07 2.470599e-07 -4.8768079e-07 -521.35487 0 438159 -521.35487 -521.35487 2.4452341e-07 2.8659573e-07 2.2721179e-07 2.1976272e-07 -521.35487 0 Loop time of 1.6188 on 1 procs for 943 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 = -521.352555837 -521.354865326 -521.354865326 Force two-norm initial, final = 0.55916 3.2317e-10 Force max component initial, final = 0.484245 2.14256e-10 Final line search alpha, max atom move = 1 2.14256e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 85.64 Neigh | 0.03128 | 0.03128 | 0.03128 | 0.0 | 1.93 Comm | 0.048011 | 0.048011 | 0.048011 | 0.0 | 2.97 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.07 Other | | 0.1518 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 58 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 : 438159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438159 -521.32647 -521.32647 325.68771 324.54099 -4.1534574 656.67558 -521.32647 0 438200 -521.32766 -521.32766 57.520536 63.139084 62.93549 46.487034 -521.32766 0 438300 -521.32771 -521.32771 -0.46833082 -0.58200184 0.067460791 -0.8904514 -521.32771 0 438400 -521.32771 -521.32771 0.0063230273 0.0096505092 0.013957212 -0.0046386393 -521.32771 0 438500 -521.32771 -521.32771 -1.1551536e-05 -1.1259671e-05 -1.1552911e-05 -1.1842025e-05 -521.32771 0 438600 -521.32771 -521.32771 1.8667309e-07 1.7823767e-07 9.8441431e-08 2.8334016e-07 -521.32771 0 438641 -521.32771 -521.32771 -8.530667e-09 -1.7718409e-08 1.3486971e-08 -2.1360563e-08 -521.32771 0 Loop time of 0.56457 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.326471868 -521.327710734 -521.327710734 Force two-norm initial, final = 0.563907 3.04468e-11 Force max component initial, final = 0.49087 1.59668e-11 Final line search alpha, max atom move = 1 1.59668e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45924 | 0.45924 | 0.45924 | 0.0 | 81.34 Neigh | 0.039387 | 0.039387 | 0.039387 | 0.0 | 6.98 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 3.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04777 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 438641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438641 -521.31334 -521.31334 139.05401 -266.31678 6.6401096 676.8387 -521.31334 0 438700 -521.31595 -521.31595 81.312487 14.309362 155.75835 73.869749 -521.31595 0 438800 -521.316 -521.316 -2.3175834 -0.81494827 -3.4077705 -2.7300314 -521.316 0 438900 -521.316 -521.316 0.58570832 0.51009937 1.0468159 0.20020967 -521.316 0 439000 -521.316 -521.316 0.048617425 -0.061901625 0.53578228 -0.32802838 -521.316 0 439100 -521.316 -521.316 -0.00049982979 0.00010223346 -0.001983866 0.00038214316 -521.316 0 439200 -521.316 -521.316 -1.6735632e-05 -1.7083402e-05 -1.3804158e-05 -1.9319336e-05 -521.316 0 439277 -521.316 -521.316 8.9201235e-08 6.4655037e-08 1.0339553e-07 9.9553138e-08 -521.316 0 Loop time of 0.830263 on 1 procs for 636 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 = -521.313344425 -521.316001816 -521.316001816 Force two-norm initial, final = 0.587718 1.23227e-10 Force max component initial, final = 0.506016 7.73098e-11 Final line search alpha, max atom move = 1 7.73098e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72266 | 0.72266 | 0.72266 | 0.0 | 87.04 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.20 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 2.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.08 Other | | 0.06664 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 439277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439277 -521.29625 -521.29625 93.243052 -284.86928 3.5990186 560.99942 -521.29625 0 439300 -521.29835 -521.29835 23.37871 2.5590873 72.192703 -4.6156585 -521.29835 0 439400 -521.29847 -521.29847 -3.569044 0.99978167 -9.2424259 -2.4644876 -521.29847 0 439500 -521.29847 -521.29847 -1.2954124 -1.9246719 0.01722968 -1.9787951 -521.29847 0 439600 -521.29847 -521.29847 -0.17478239 -0.071212043 -0.42999192 -0.023143209 -521.29847 0 439700 -521.29847 -521.29847 -1.0733012 -0.37781177 -1.8733806 -0.96871113 -521.29847 0 439771 -521.29847 -521.29847 0.04030626 0.066974709 0.0409107 0.013033372 -521.29847 0 Loop time of 0.690889 on 1 procs for 494 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 = -521.29624622 -521.298467999 -521.298467999 Force two-norm initial, final = 0.515426 0.00012039 Force max component initial, final = 0.419465 5.00879e-05 Final line search alpha, max atom move = 1 5.00879e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57776 | 0.57776 | 0.57776 | 0.0 | 83.63 Neigh | 0.034991 | 0.034991 | 0.034991 | 0.0 | 5.06 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 3.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.05071 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 439771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439771 -521.2732 -521.2732 110.31086 -184.86288 18.885768 496.9097 -521.2732 0 439800 -521.27498 -521.27498 -50.298957 -5.4814463 -57.353867 -88.061558 -521.27498 0 439900 -521.27504 -521.27504 -3.343768 -2.6869069 -3.1079717 -4.2364253 -521.27504 0 440000 -521.27504 -521.27504 -0.026654119 -0.046010645 0.0086400505 -0.042591762 -521.27504 0 440100 -521.27504 -521.27504 -4.598086e-07 -4.3504279e-06 4.5134562e-06 -1.5424541e-06 -521.27504 0 440200 -521.27504 -521.27504 7.3690739e-09 7.2119263e-09 -3.1800596e-08 4.6695891e-08 -521.27504 0 440241 -521.27504 -521.27504 -3.2189318e-08 1.2048734e-07 -1.4893591e-07 -6.8119393e-08 -521.27504 0 Loop time of 0.718871 on 1 procs for 470 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 = -521.273199443 -521.275042465 -521.275042465 Force two-norm initial, final = 0.442191 1.53422e-10 Force max component initial, final = 0.371583 1.11383e-10 Final line search alpha, max atom move = 1 1.11383e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60689 | 0.60689 | 0.60689 | 0.0 | 84.42 Neigh | 0.042621 | 0.042621 | 0.042621 | 0.0 | 5.93 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 2.49 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.07 Other | | 0.05084 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 440241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440241 -521.24404 -521.24404 159.35071 -74.125687 35.65663 516.5212 -521.24404 0 440300 -521.24556 -521.24556 -59.161781 -38.255733 -15.864274 -123.36534 -521.24556 0 440400 -521.24557 -521.24557 2.8051236 3.1556811 3.036376 2.2233138 -521.24557 0 440500 -521.24557 -521.24557 0.056981433 -0.063496038 0.15232626 0.082114079 -521.24557 0 440600 -521.24557 -521.24557 0.077556838 -0.59125424 0.69589702 0.12802774 -521.24557 0 440700 -521.24557 -521.24557 0.0057205904 0.0051172464 0.006783271 0.0052612537 -521.24557 0 440800 -521.24557 -521.24557 0.00029411361 0.00028980968 0.00032069217 0.00027183897 -521.24557 0 440900 -521.24557 -521.24557 1.1694473e-06 4.1485294e-08 -3.3399157e-08 3.5002558e-06 -521.24557 0 440943 -521.24557 -521.24557 -6.4760211e-08 -6.1344066e-08 -6.772707e-08 -6.5209495e-08 -521.24557 0 Loop time of 0.833959 on 1 procs for 702 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 = -521.244035266 -521.245568868 -521.245568868 Force two-norm initial, final = 0.428626 1.14907e-10 Force max component initial, final = 0.386286 5.06562e-11 Final line search alpha, max atom move = 1 5.06562e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70984 | 0.70984 | 0.70984 | 0.0 | 85.12 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 3.25 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 2.85 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.07232 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 440943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440943 -521.2104 -521.2104 196.35645 -31.224287 36.384342 583.90929 -521.2104 0 441000 -521.21162 -521.21162 -12.171013 -9.3805716 -14.518511 -12.613956 -521.21162 0 441100 -521.21163 -521.21163 -0.89676775 -8.5702519 3.7890479 2.0909008 -521.21163 0 441200 -521.21163 -521.21163 0.0042803433 0.01084419 -0.0067692623 0.0087661025 -521.21163 0 441222 -521.21163 -521.21163 -0.00016103338 -0.00036036359 2.8335992e-05 -0.00015107254 -521.21163 0 Loop time of 0.334917 on 1 procs for 279 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 = -521.210403663 -521.211631993 -521.211631993 Force two-norm initial, final = 0.46247 1.45843e-06 Force max component initial, final = 0.43673 4.02474e-07 Final line search alpha, max atom move = 1 4.02474e-07 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27166 | 0.27166 | 0.27166 | 0.0 | 81.11 Neigh | 0.02453 | 0.02453 | 0.02453 | 0.0 | 7.32 Comm | 0.010117 | 0.010117 | 0.010117 | 0.0 | 3.02 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.10 Other | | 0.02823 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 441222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441222 -521.17609 -521.17609 220.72153 -9.3792366 31.785562 639.75828 -521.17609 0 441300 -521.177 -521.177 14.921452 14.949088 14.997947 14.81732 -521.177 0 441400 -521.17702 -521.17702 -0.33336615 0.13116565 -0.066456216 -1.0648079 -521.17702 0 441500 -521.17702 -521.17702 -0.037099868 -0.094564493 0.020842061 -0.037577172 -521.17702 0 441600 -521.17702 -521.17702 -0.00014737936 -0.00076806676 0.0003585994 -3.267072e-05 -521.17702 0 441700 -521.17702 -521.17702 -3.3288111e-07 8.3749734e-07 -1.4890144e-06 -3.4712624e-07 -521.17702 0 441800 -521.17702 -521.17702 -1.828249e-09 -5.8689824e-08 -1.1719563e-08 6.492464e-08 -521.17702 0 441857 -521.17702 -521.17702 -7.634334e-10 -5.0244104e-09 5.6581206e-09 -2.9240103e-09 -521.17702 0 Loop time of 0.850122 on 1 procs for 635 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 = -521.176090082 -521.177015505 -521.177015505 Force two-norm initial, final = 0.49312 3.80909e-11 Force max component initial, final = 0.478557 9.45208e-12 Final line search alpha, max atom move = 1 9.45208e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71522 | 0.71522 | 0.71522 | 0.0 | 84.13 Neigh | 0.044167 | 0.044167 | 0.044167 | 0.0 | 5.20 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 2.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.08 Other | | 0.0666 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441857 -521.14629 -521.14629 259.06307 79.746122 38.976717 658.46638 -521.14629 0 441900 -521.14691 -521.14691 -23.610981 -18.736519 -15.285377 -36.811046 -521.14691 0 442000 -521.14696 -521.14696 -0.16326957 -0.63356358 -2.1881065 2.3318613 -521.14696 0 442100 -521.14696 -521.14696 -0.59773622 -0.64291558 -0.078296547 -1.0719965 -521.14696 0 442200 -521.14696 -521.14696 0.11774204 -0.28084826 0.33384878 0.3002256 -521.14696 0 442234 -521.14696 -521.14696 0.12894275 -0.042507828 0.082872042 0.34646402 -521.14696 0 Loop time of 0.724813 on 1 procs for 377 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 = -521.14628813 -521.146957859 -521.146957859 Force two-norm initial, final = 0.504591 0.000382779 Force max component initial, final = 0.492608 0.000259181 Final line search alpha, max atom move = 1 0.000259181 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 82.13 Neigh | 0.048633 | 0.048633 | 0.048633 | 0.0 | 6.71 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 3.86 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.05229 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442234 -521.12632 -521.12632 323.52048 266.77879 53.808398 649.97426 -521.12632 0 442300 -521.1268 -521.1268 6.5769561 -8.993971 15.427277 13.297562 -521.1268 0 442400 -521.12681 -521.12681 0.61975514 1.3451054 1.1963587 -0.68219875 -521.12681 0 442500 -521.12681 -521.12681 0.12078193 0.031492833 0.0870885 0.24376446 -521.12681 0 442600 -521.12681 -521.12681 0.49735686 -0.031715026 0.90821044 0.61557515 -521.12681 0 442700 -521.12681 -521.12681 -0.00012723747 -0.00015583461 -0.00012369045 -0.00010218735 -521.12681 0 442794 -521.12681 -521.12681 1.1344357e-05 1.1046444e-05 1.1891641e-05 1.1094985e-05 -521.12681 0 Loop time of 0.929511 on 1 procs for 560 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 = -521.126320641 -521.12680718 -521.12680718 Force two-norm initial, final = 0.531048 1.47881e-08 Force max component initial, final = 0.486313 8.89909e-09 Final line search alpha, max atom move = 1 8.89909e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77634 | 0.77634 | 0.77634 | 0.0 | 83.52 Neigh | 0.034727 | 0.034727 | 0.034727 | 0.0 | 3.74 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 2.53 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.09424 | | | 10.14 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: 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 = 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 : 442794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442794 -521.11939 -521.11939 367.72684 463.30078 50.295684 589.58405 -521.11939 0 442800 -521.11957 -521.11957 -299.49497 -299.1049 -332.67652 -266.70349 -521.11957 0 442900 -521.11972 -521.11972 -1.3746148 -2.4582255 -0.55555316 -1.1100658 -521.11972 0 443000 -521.11972 -521.11972 0.46645062 0.27480759 0.53043216 0.59411212 -521.11972 0 443100 -521.11972 -521.11972 0.59970516 1.0146117 0.12447895 0.66002481 -521.11972 0 443200 -521.11972 -521.11972 0.76595576 0.77375775 -0.079556222 1.6036657 -521.11972 0 443300 -521.11972 -521.11972 0.0060191465 -0.022531222 0.036378819 0.0042098418 -521.11972 0 443394 -521.11972 -521.11972 0.0095360068 -0.068969873 0.034156354 0.063421539 -521.11972 0 Loop time of 0.825601 on 1 procs for 600 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 = -521.119389627 -521.119718655 -521.119718655 Force two-norm initial, final = 0.564367 7.9238e-05 Force max component initial, final = 0.441186 5.16122e-05 Final line search alpha, max atom move = 1 5.16122e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69525 | 0.69525 | 0.69525 | 0.0 | 84.21 Neigh | 0.0053451 | 0.0053451 | 0.0053451 | 0.0 | 0.65 Comm | 0.033041 | 0.033041 | 0.033041 | 0.0 | 4.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.09122 | | | 11.05 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: 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 : 443394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443394 -521.12455 -521.12455 315.42927 524.83982 9.7902897 411.6577 -521.12455 0 443400 -521.12467 -521.12467 -195.83825 -166.07199 -233.32551 -188.11727 -521.12467 0 443500 -521.12473 -521.12473 -1.4771361 -1.2394063 -1.3557882 -1.8362138 -521.12473 0 443600 -521.12473 -521.12473 1.5988356 2.1187733 0.91906627 1.7586671 -521.12473 0 443700 -521.12473 -521.12473 0.11538519 0.069374689 -0.10588952 0.3826704 -521.12473 0 443800 -521.12473 -521.12473 -0.013075694 -0.040107857 -0.01630822 0.017188994 -521.12473 0 443900 -521.12473 -521.12473 0.0075804914 0.016623409 -4.7233829e-05 0.0061652994 -521.12473 0 444000 -521.12473 -521.12473 0.0016318107 2.443244e-05 0.0038656794 0.0010053202 -521.12473 0 444100 -521.12473 -521.12473 0.00018896232 0.00012807364 0.00010179075 0.00033702256 -521.12473 0 444200 -521.12473 -521.12473 1.1253789e-09 -3.2087527e-09 -1.1995162e-08 1.8580051e-08 -521.12473 0 444218 -521.12473 -521.12473 -3.4958618e-07 -4.4226182e-07 -2.1970601e-07 -3.8679069e-07 -521.12473 0 Loop time of 0.908972 on 1 procs for 824 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 = -521.12455094 -521.124732478 -521.124732478 Force two-norm initial, final = 0.501419 4.77055e-10 Force max component initial, final = 0.392788 3.3098e-10 Final line search alpha, max atom move = 1 3.3098e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79282 | 0.79282 | 0.79282 | 0.0 | 87.22 Neigh | 0.0067732 | 0.0067732 | 0.0067732 | 0.0 | 0.75 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.61 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.09 Other | | 0.08467 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 444218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444218 -521.13743 -521.13743 142.12827 397.92614 -65.132757 93.591414 -521.13743 0 444300 -521.1377 -521.1377 -5.607939 -9.2057907 -12.766362 5.1483362 -521.1377 0 444400 -521.1377 -521.1377 3.0895683 2.6553421 3.3570417 3.2563211 -521.1377 0 444500 -521.1377 -521.1377 -0.082028544 -0.14457429 -0.050636842 -0.0508745 -521.1377 0 444519 -521.1377 -521.1377 0.049811009 -0.062580088 0.089670203 0.12234291 -521.1377 0 Loop time of 0.384183 on 1 procs for 301 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 = -521.137425802 -521.137700412 -521.137700412 Force two-norm initial, final = 0.318707 0.000138458 Force max component initial, final = 0.297833 9.15718e-05 Final line search alpha, max atom move = 1 9.15718e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31155 | 0.31155 | 0.31155 | 0.0 | 81.10 Neigh | 0.024158 | 0.024158 | 0.024158 | 0.0 | 6.29 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 5.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.08 Other | | 0.02662 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 444519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444519 -521.15372 -521.15372 -92.563167 175.53556 -152.91071 -300.31436 -521.15372 0 444600 -521.15463 -521.15463 -3.1531218 -3.5909445 -3.9991737 -1.8692472 -521.15463 0 444700 -521.15464 -521.15464 0.55681679 0.065652952 -0.24952283 1.8543202 -521.15464 0 444800 -521.15464 -521.15464 0.4016724 0.16056003 -0.0094886574 1.0539458 -521.15464 0 444900 -521.15464 -521.15464 -0.058276693 -0.073672191 -0.038456026 -0.062701862 -521.15464 0 445000 -521.15464 -521.15464 -0.13034822 -0.13298963 -0.12326833 -0.13478669 -521.15464 0 445100 -521.15464 -521.15464 0.00029244843 0.00085275456 0.0033087406 -0.0032841498 -521.15464 0 445200 -521.15464 -521.15464 0.00082272483 0.0024973787 0.0019370281 -0.0019662323 -521.15464 0 445300 -521.15464 -521.15464 6.9462439e-08 6.8784623e-08 6.9191795e-08 7.0410899e-08 -521.15464 0 445334 -521.15464 -521.15464 -1.3632204e-08 -2.8714862e-09 -2.2477467e-08 -1.5547659e-08 -521.15464 0 Loop time of 0.999323 on 1 procs for 815 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 = -521.153717705 -521.154637732 -521.154637732 Force two-norm initial, final = 0.308111 3.02872e-11 Force max component initial, final = 0.224776 1.68226e-11 Final line search alpha, max atom move = 1 1.68226e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8496 | 0.8496 | 0.8496 | 0.0 | 85.02 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 3.29 Comm | 0.026432 | 0.026432 | 0.026432 | 0.0 | 2.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.08 Other | | 0.08941 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 445334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445334 -521.17226 -521.17226 -286.47266 22.490664 -217.16676 -664.74187 -521.17226 0 445400 -521.17424 -521.17424 12.573529 -2.4074158 -10.640229 50.768233 -521.17424 0 445500 -521.17431 -521.17431 0.42596704 1.0679167 -0.37869042 0.5886749 -521.17431 0 445600 -521.17431 -521.17431 -0.11405579 -0.087150872 -0.23728819 -0.017728303 -521.17431 0 445700 -521.17432 -521.17432 0.0077140664 0.011774945 0.005299249 0.0060680049 -521.17432 0 445800 -521.17432 -521.17432 8.52756e-05 6.9659857e-05 0.0002437775 -5.7610551e-05 -521.17432 0 445900 -521.17432 -521.17432 3.4211644e-07 3.6901911e-07 3.2287315e-07 3.3445705e-07 -521.17432 0 445933 -521.17432 -521.17432 -3.9820461e-07 -1.8883433e-07 -6.0144907e-07 -4.0433045e-07 -521.17432 0 Loop time of 1.04925 on 1 procs for 599 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 = -521.172262986 -521.174315018 -521.174315018 Force two-norm initial, final = 0.547689 5.618e-10 Force max component initial, final = 0.497487 4.50035e-10 Final line search alpha, max atom move = 1 4.50035e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89554 | 0.89554 | 0.89554 | 0.0 | 85.35 Neigh | 0.034623 | 0.034623 | 0.034623 | 0.0 | 3.30 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 2.24 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.09489 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 445933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445933 -521.19482 -521.19482 -374.81234 15.941506 -227.55277 -912.82576 -521.19482 0 446000 -521.19794 -521.19794 52.382549 68.275435 34.960035 53.912179 -521.19794 0 446100 -521.19799 -521.19799 -0.59473348 -0.30113561 -1.524344 0.041279208 -521.19799 0 446200 -521.19799 -521.19799 0.12100843 0.049746203 0.0071769096 0.30610217 -521.19799 0 446300 -521.19799 -521.19799 0.21052072 0.092534811 0.50729987 0.031727485 -521.19799 0 446400 -521.19799 -521.19799 0.20875834 -0.060607209 0.29250573 0.39437649 -521.19799 0 446500 -521.19799 -521.19799 0.039220844 0.037233578 0.030989885 0.049439067 -521.19799 0 446600 -521.19799 -521.19799 0.049669461 0.0065679845 0.018128178 0.12431222 -521.19799 0 446700 -521.19799 -521.19799 -0.00037150906 -0.00051479451 -0.00025684436 -0.00034288831 -521.19799 0 446800 -521.19799 -521.19799 -6.927815e-08 1.1423935e-07 -9.2839424e-07 6.0632044e-07 -521.19799 0 446839 -521.19799 -521.19799 1.7248979e-09 1.6566875e-08 -4.6989828e-09 -6.6931981e-09 -521.19799 0 Loop time of 1.22978 on 1 procs for 906 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 = -521.194822109 -521.197985769 -521.197985769 Force two-norm initial, final = 0.729633 1.79905e-11 Force max component initial, final = 0.683014 1.23919e-11 Final line search alpha, max atom move = 1 1.23919e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 81.88 Neigh | 0.046884 | 0.046884 | 0.046884 | 0.0 | 3.81 Comm | 0.05972 | 0.05972 | 0.05972 | 0.0 | 4.86 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1151 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 446839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446839 -521.22288 -521.22288 -371.93111 75.03723 -181.89765 -1008.9329 -521.22288 0 446900 -521.22655 -521.22655 37.887158 43.348991 28.634852 41.677632 -521.22655 0 447000 -521.22667 -521.22667 -4.9342412 4.6954426 4.6396699 -24.137836 -521.22667 0 447100 -521.22667 -521.22667 -0.31729013 -0.28521247 -0.42001726 -0.24664066 -521.22667 0 447200 -521.22667 -521.22667 -0.00029833509 0.001221916 -0.0016382736 -0.00047864765 -521.22667 0 447300 -521.22667 -521.22667 0.00070590353 0.00044931624 0.000898784 0.00076961035 -521.22667 0 447400 -521.22667 -521.22667 3.4757271e-07 2.5189479e-07 6.7796285e-07 1.1286048e-07 -521.22667 0 447443 -521.22667 -521.22667 -1.1805886e-08 -1.344942e-08 -1.0545821e-08 -1.1422418e-08 -521.22667 0 Loop time of 0.798545 on 1 procs for 604 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 = -521.222884542 -521.226673494 -521.226673494 Force two-norm initial, final = 0.797219 1.64369e-11 Force max component initial, final = 0.754731 1.00571e-11 Final line search alpha, max atom move = 1 1.00571e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63494 | 0.63494 | 0.63494 | 0.0 | 79.51 Neigh | 0.029606 | 0.029606 | 0.029606 | 0.0 | 3.71 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 2.51 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.1133 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 447443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447443 -521.25487 -521.25487 -324.31713 91.091526 -95.716026 -968.32689 -521.25487 0 447500 -521.25859 -521.25859 57.736959 -1.1727042 103.83745 70.54613 -521.25859 0 447600 -521.25867 -521.25867 -9.394137 1.132167 -10.288088 -19.02649 -521.25867 0 447700 -521.25867 -521.25867 0.88232817 0.67207434 0.88572636 1.0891838 -521.25867 0 447800 -521.25867 -521.25867 -0.61986498 -0.60119076 -0.52973367 -0.72867051 -521.25867 0 447900 -521.25867 -521.25867 -0.017470653 -0.022681691 -0.017806894 -0.011923373 -521.25867 0 447959 -521.25867 -521.25867 0.017580915 0.034200902 0.034962304 -0.016420461 -521.25867 0 Loop time of 0.643653 on 1 procs for 516 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 = -521.254865802 -521.25867228 -521.25867228 Force two-norm initial, final = 0.762475 4.39801e-05 Force max component initial, final = 0.724163 2.61396e-05 Final line search alpha, max atom move = 1 2.61396e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53396 | 0.53396 | 0.53396 | 0.0 | 82.96 Neigh | 0.02378 | 0.02378 | 0.02378 | 0.0 | 3.69 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 5.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.08 Other | | 0.04737 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 447959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447959 -521.28621 -521.28621 -252.36288 68.78014 10.333147 -836.20193 -521.28621 0 448000 -521.28924 -521.28924 -139.95704 -97.079299 -172.76269 -150.02912 -521.28924 0 448100 -521.28952 -521.28952 -2.1185048 -1.495851 -2.854761 -2.0049023 -521.28952 0 448200 -521.28952 -521.28952 -1.7208614 -1.039335 -0.77038579 -3.3528634 -521.28952 0 448300 -521.28952 -521.28952 -1.6829109 -1.1923517 -1.1999855 -2.6563955 -521.28952 0 448400 -521.28952 -521.28952 0.055021808 0.056418987 0.053045343 0.055601092 -521.28952 0 448473 -521.28952 -521.28952 -0.00048345259 -0.00090395013 -0.0013552305 0.00080882285 -521.28952 0 Loop time of 0.596609 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.286210297 -521.289519962 -521.289519962 Force two-norm initial, final = 0.661317 1.37988e-06 Force max component initial, final = 0.625201 1.01301e-06 Final line search alpha, max atom move = 1 1.01301e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4805 | 0.4805 | 0.4805 | 0.0 | 80.54 Neigh | 0.049293 | 0.049293 | 0.049293 | 0.0 | 8.26 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.04776 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448473 -521.31243 -521.31243 -157.07862 89.750472 121.71699 -682.70332 -521.31243 0 448500 -521.31472 -521.31472 21.112846 -123.54265 -99.499363 286.38055 -521.31472 0 448600 -521.31491 -521.31491 3.1946151 -0.72673978 -0.22139981 10.531985 -521.31491 0 448700 -521.31491 -521.31491 2.3609947 3.1059681 2.3399227 1.6370933 -521.31491 0 448800 -521.31491 -521.31491 0.13856674 0.20201866 0.26118107 -0.047499517 -521.31491 0 448900 -521.31491 -521.31491 0.036287896 0.047685558 0.025167899 0.036010232 -521.31491 0 449000 -521.31491 -521.31491 -3.078012e-06 -7.2934392e-06 1.4233755e-06 -3.3639724e-06 -521.31491 0 449067 -521.31491 -521.31491 1.2659665e-08 1.2928637e-08 1.1469897e-08 1.3580461e-08 -521.31491 0 Loop time of 0.765672 on 1 procs for 594 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 = -521.312431653 -521.314913 -521.314913 Force two-norm initial, final = 0.553688 1.9658e-11 Force max component initial, final = 0.510329 1.01529e-11 Final line search alpha, max atom move = 1 1.01529e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57576 | 0.57576 | 0.57576 | 0.0 | 75.20 Neigh | 0.071791 | 0.071791 | 0.071791 | 0.0 | 9.38 Comm | 0.033471 | 0.033471 | 0.033471 | 0.0 | 4.37 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.07 Other | | 0.08397 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449067 -521.3328 -521.3328 -86.168653 93.298358 212.81507 -564.61939 -521.3328 0 449100 -521.3343 -521.3343 -140.47473 -201.37197 -269.77437 49.722157 -521.3343 0 449200 -521.3344 -521.3344 -3.5576338 2.9948012 0.89968542 -14.567388 -521.3344 0 449300 -521.3344 -521.3344 0.115474 0.39030762 0.19310089 -0.23698649 -521.3344 0 449400 -521.3344 -521.3344 0.14021117 -0.035271399 0.57923079 -0.1233259 -521.3344 0 449500 -521.3344 -521.3344 2.6953917e-05 -0.00064884414 0.00010597729 0.0006237286 -521.3344 0 449600 -521.3344 -521.3344 5.7460238e-07 -9.7149655e-06 2.8163407e-06 8.6224319e-06 -521.3344 0 449700 -521.3344 -521.3344 5.3923486e-07 1.1565993e-06 7.7186005e-07 -3.1075476e-07 -521.3344 0 449749 -521.3344 -521.3344 9.2542666e-08 2.6426125e-08 9.9133389e-08 1.5206849e-07 -521.3344 0 Loop time of 0.732203 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.332795393 -521.334398449 -521.334398449 Force two-norm initial, final = 0.477981 1.39624e-10 Force max component initial, final = 0.421989 1.13669e-10 Final line search alpha, max atom move = 1 1.13669e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61034 | 0.61034 | 0.61034 | 0.0 | 83.36 Neigh | 0.0405 | 0.0405 | 0.0405 | 0.0 | 5.53 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 2.95 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.09 Other | | 0.059 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 449749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449749 -521.35102 -521.35102 -94.357963 -79.802728 265.82559 -469.09675 -521.35102 0 449800 -521.35186 -521.35186 -58.565542 -116.05812 -6.382745 -53.255758 -521.35186 0 449900 -521.35188 -521.35188 0.10748125 -1.4327829 2.7480233 -0.99279662 -521.35188 0 450000 -521.35189 -521.35189 -0.18491377 -0.30291691 -0.13259707 -0.11922734 -521.35189 0 450100 -521.35189 -521.35189 -0.20696381 -0.2013158 -0.20975828 -0.20981734 -521.35189 0 450200 -521.35189 -521.35189 0.20887557 0.18433658 0.31457805 0.1277121 -521.35189 0 450300 -521.35189 -521.35189 0.21237087 0.31256631 0.29914554 0.02540076 -521.35189 0 450400 -521.35189 -521.35189 0.015471594 0.058996303 -0.003050248 -0.0095312735 -521.35189 0 450500 -521.35189 -521.35189 -0.034297599 -0.030803971 -0.033467821 -0.038621003 -521.35189 0 450600 -521.35189 -521.35189 -1.3088798e-08 -3.1355838e-07 -2.7805988e-08 3.0209797e-07 -521.35189 0 450700 -521.35189 -521.35189 -9.8267968e-08 -1.850741e-07 3.8837522e-08 -1.4856732e-07 -521.35189 0 450727 -521.35189 -521.35189 2.9525299e-08 3.4412667e-08 -2.5613394e-09 5.672457e-08 -521.35189 0 Loop time of 2.13359 on 1 procs for 978 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.351023133 -521.3518851 -521.3518851 Force two-norm initial, final = 0.418819 5.02021e-11 Force max component initial, final = 0.350549 4.23935e-11 Final line search alpha, max atom move = 1 4.23935e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8667 | 1.8667 | 1.8667 | 0.0 | 87.49 Neigh | 0.048713 | 0.048713 | 0.048713 | 0.0 | 2.28 Comm | 0.10176 | 0.10176 | 0.10176 | 0.0 | 4.77 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.05 Other | | 0.115 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 450727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450727 -521.37088 -521.37088 -154.92356 -394.7839 263.55205 -333.53885 -521.37088 0 450800 -521.37119 -521.37119 3.377156 4.3312684 -4.6908538 10.491053 -521.37119 0 450900 -521.37119 -521.37119 0.032580194 -0.1657644 0.043786466 0.21971852 -521.37119 0 451000 -521.37119 -521.37119 0.054677891 0.090249051 0.08711138 -0.01332676 -521.37119 0 451100 -521.37119 -521.37119 0.061281576 0.0033798512 0.088454938 0.092009938 -521.37119 0 451200 -521.37119 -521.37119 -1.1965325e-05 -1.0779148e-05 -1.6806008e-05 -8.3108185e-06 -521.37119 0 451300 -521.37119 -521.37119 4.6691386e-08 6.5906897e-07 -1.0102747e-06 4.9127985e-07 -521.37119 0 451400 -521.37119 -521.37119 -5.814815e-08 -6.4993827e-08 -5.9448878e-08 -5.0001744e-08 -521.37119 0 451409 -521.37119 -521.37119 1.0163116e-08 7.6412716e-09 5.0355371e-09 1.7812539e-08 -521.37119 0 Loop time of 0.95046 on 1 procs for 682 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 = -521.370876623 -521.371189501 -521.371189501 Force two-norm initial, final = 0.436485 2.15305e-11 Force max component initial, final = 0.294982 1.33098e-11 Final line search alpha, max atom move = 1 1.33098e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80758 | 0.80758 | 0.80758 | 0.0 | 84.97 Neigh | 0.033328 | 0.033328 | 0.033328 | 0.0 | 3.51 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 2.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.08208 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 451409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451409 -521.39189 -521.39189 -169.9398 -604.64432 198.37619 -103.55126 -521.39189 0 451500 -521.39197 -521.39197 -0.85585283 -1.1946796 -1.2243361 -0.14854283 -521.39197 0 451600 -521.39197 -521.39197 -0.45029936 -0.82223515 -0.40710061 -0.12156233 -521.39197 0 451700 -521.39197 -521.39197 -0.06683247 0.18531255 -0.65452695 0.26871699 -521.39197 0 451800 -521.39197 -521.39197 -0.036297458 -0.29266086 -0.16022592 0.34399441 -521.39197 0 451900 -521.39197 -521.39197 -6.0593251e-06 -2.6767847e-06 -1.4138749e-05 -1.3624413e-06 -521.39197 0 452000 -521.39197 -521.39197 4.3154009e-10 -1.398331e-08 1.3735369e-09 1.3904393e-08 -521.39197 0 452010 -521.39197 -521.39197 1.3420486e-07 1.4103001e-07 5.389806e-08 2.076865e-07 -521.39197 0 Loop time of 1.14079 on 1 procs for 601 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 = -521.391887321 -521.391974657 -521.391974657 Force two-norm initial, final = 0.482273 2.23191e-10 Force max component initial, final = 0.451747 1.5516e-10 Final line search alpha, max atom move = 1 1.5516e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97195 | 0.97195 | 0.97195 | 0.0 | 85.20 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 2.67 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.30 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.09985 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 452010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452010 -521.41009 -521.41009 -100.10568 -568.48283 93.766004 174.39979 -521.41009 0 452100 -521.41047 -521.41047 0.58919847 0.41093701 -1.0167557 2.3734141 -521.41047 0 452200 -521.41047 -521.41047 -0.17039766 -0.33290428 -0.034157959 -0.14413074 -521.41047 0 452300 -521.41047 -521.41047 -0.19612311 -0.13473125 -0.44479363 -0.0088444544 -521.41047 0 452400 -521.41047 -521.41047 0.16009796 0.16457684 0.1694768 0.14624025 -521.41047 0 452500 -521.41047 -521.41047 0.00064151369 0.00053246929 0.00080013868 0.0005919331 -521.41047 0 452600 -521.41047 -521.41047 1.3581584e-08 -1.9604665e-06 6.2520534e-07 1.3760059e-06 -521.41047 0 452637 -521.41047 -521.41047 -6.384866e-08 -1.7373633e-07 3.0701766e-08 -4.8511415e-08 -521.41047 0 Loop time of 1.00951 on 1 procs for 627 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.410089785 -521.410466853 -521.410466853 Force two-norm initial, final = 0.456268 1.80553e-10 Force max component initial, final = 0.42471 1.29822e-10 Final line search alpha, max atom move = 1 1.29822e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86896 | 0.86896 | 0.86896 | 0.0 | 86.08 Neigh | 0.017927 | 0.017927 | 0.017927 | 0.0 | 1.78 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.28 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.09873 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 452637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452637 -521.42209 -521.42209 -18.426288 -426.37545 -10.167541 381.26413 -521.42209 0 452700 -521.42307 -521.42307 77.503874 73.990229 82.420282 76.101112 -521.42307 0 452800 -521.42307 -521.42307 0.013599915 0.096129722 0.041484463 -0.09681444 -521.42307 0 452900 -521.42307 -521.42307 -0.016050187 -0.040094594 -0.033279304 0.025223337 -521.42307 0 453000 -521.42307 -521.42307 -0.0056553183 0.0065509614 -0.017724673 -0.0057922433 -521.42307 0 453100 -521.42307 -521.42307 -1.7145051e-05 -1.7986214e-05 -1.7765474e-05 -1.5683464e-05 -521.42307 0 453200 -521.42307 -521.42307 4.5697966e-08 4.8997845e-08 4.1970606e-08 4.6125446e-08 -521.42307 0 453208 -521.42307 -521.42307 -1.6513413e-08 -1.5390616e-08 3.05826e-08 -6.4732221e-08 -521.42307 0 Loop time of 0.95158 on 1 procs for 571 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 = -521.422094658 -521.42307113 -521.42307113 Force two-norm initial, final = 0.446632 5.49157e-11 Force max component initial, final = 0.318547 4.8356e-11 Final line search alpha, max atom move = 1 4.8356e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7952 | 0.7952 | 0.7952 | 0.0 | 83.57 Neigh | 0.03831 | 0.03831 | 0.03831 | 0.0 | 4.03 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 2.37 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.07 Other | | 0.09467 | | | 9.95 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: 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 = 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 : 453208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453208 -521.42623 -521.42623 48.171748 -275.68292 -69.592009 489.79018 -521.42623 0 453300 -521.42771 -521.42771 22.817574 13.951036 50.603941 3.8977436 -521.42771 0 453400 -521.42772 -521.42772 0.046269109 0.079417422 -0.0036419409 0.063031847 -521.42772 0 453500 -521.42772 -521.42772 -7.1697316e-06 0.00043643486 -0.00071931123 0.00026136717 -521.42772 0 453600 -521.42772 -521.42772 5.8134159e-07 1.9072213e-06 -2.4808761e-06 2.3176796e-06 -521.42772 0 453657 -521.42772 -521.42772 -6.4689223e-08 6.1547402e-09 -9.9832103e-08 -1.003903e-07 -521.42772 0 Loop time of 0.798258 on 1 procs for 449 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 = -521.426232523 -521.427716284 -521.427716284 Force two-norm initial, final = 0.454579 1.08044e-10 Force max component initial, final = 0.365946 7.49978e-11 Final line search alpha, max atom move = 1 7.49978e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63275 | 0.63275 | 0.63275 | 0.0 | 79.27 Neigh | 0.067217 | 0.067217 | 0.067217 | 0.0 | 8.42 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 2.30 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.07926 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 453657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453657 -521.4205 -521.4205 141.79819 -84.423983 -61.921089 571.73964 -521.4205 0 453700 -521.4223 -521.4223 -1.9016436 -48.926216 32.761474 10.459811 -521.4223 0 453800 -521.42233 -521.42233 -0.50438607 -1.6446 -0.19203864 0.32348039 -521.42233 0 453900 -521.42233 -521.42233 -0.62587109 -0.32866892 -0.97264661 -0.57629775 -521.42233 0 454000 -521.42233 -521.42233 -0.24337859 0.10663212 -0.37070278 -0.46606511 -521.42233 0 454100 -521.42233 -521.42233 -0.00046326386 -0.00058550065 -0.00032671078 -0.00047758016 -521.42233 0 454200 -521.42233 -521.42233 -3.1294999e-07 -4.6938468e-07 -1.346563e-07 -3.3480899e-07 -521.42233 0 454259 -521.42233 -521.42233 -7.7581241e-08 2.2140954e-08 -2.6371596e-07 8.8312863e-09 -521.42233 0 Loop time of 0.926888 on 1 procs for 602 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 = -521.420495148 -521.422330966 -521.422330966 Force two-norm initial, final = 0.473804 1.99408e-10 Force max component initial, final = 0.427207 1.97077e-10 Final line search alpha, max atom move = 1 1.97077e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78922 | 0.78922 | 0.78922 | 0.0 | 85.15 Neigh | 0.027798 | 0.027798 | 0.027798 | 0.0 | 3.00 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 2.44 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.08633 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 454259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454259 -521.40313 -521.40313 259.19081 98.597981 -6.1676529 685.14209 -521.40313 0 454300 -521.40514 -521.40514 -16.029017 -14.713299 -31.768101 -1.6056513 -521.40514 0 454400 -521.4052 -521.4052 1.1773512 1.3191755 1.1668204 1.0460577 -521.4052 0 454500 -521.40521 -521.40521 -0.19387068 -1.0761066 -2.847042 3.3415365 -521.40521 0 454600 -521.40521 -521.40521 -0.0015895203 -0.0012609623 -0.001586521 -0.0019210775 -521.40521 0 454700 -521.40521 -521.40521 1.7888326e-05 1.2154275e-05 1.3707519e-05 2.7803182e-05 -521.40521 0 454753 -521.40521 -521.40521 -1.3873585e-06 -1.4695535e-06 -2.5550275e-06 -1.3749453e-07 -521.40521 0 Loop time of 0.666498 on 1 procs for 494 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 = -521.403130615 -521.405205933 -521.405205933 Force two-norm initial, final = 0.55471 2.21834e-09 Force max component initial, final = 0.511993 1.90966e-09 Final line search alpha, max atom move = 1 1.90966e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55202 | 0.55202 | 0.55202 | 0.0 | 82.82 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 5.35 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05843 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 454753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454753 -521.37455 -521.37455 369.28809 211.95996 63.489042 832.41528 -521.37455 0 454800 -521.3767 -521.3767 198.02647 188.8194 156.72264 248.53736 -521.3767 0 454900 -521.37675 -521.37675 2.7717341 1.7798039 5.3227233 1.212675 -521.37675 0 455000 -521.37675 -521.37675 1.1847646 0.91066915 2.0808902 0.56273451 -521.37675 0 455100 -521.37675 -521.37675 1.7928538 3.7882885 0.73386877 0.85640413 -521.37675 0 455200 -521.37675 -521.37675 -0.024697491 0.050985826 -0.084564003 -0.040514296 -521.37675 0 455300 -521.37675 -521.37675 -0.059534636 -0.086401342 -0.1171601 0.024957539 -521.37675 0 455343 -521.37675 -521.37675 -0.016101328 0.016082601 -0.04374212 -0.020644465 -521.37675 0 Loop time of 0.848039 on 1 procs for 590 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 = -521.374554235 -521.376748885 -521.376748885 Force two-norm initial, final = 0.673465 4.99313e-05 Force max component initial, final = 0.622126 3.26989e-05 Final line search alpha, max atom move = 1 3.26989e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7135 | 0.7135 | 0.7135 | 0.0 | 84.14 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 4.75 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.07008 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 455343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455343 -521.338 -521.338 460.60994 286.25378 138.51749 957.05856 -521.338 0 455400 -521.34012 -521.34012 -13.837671 -1.5140831 60.717122 -100.71605 -521.34012 0 455500 -521.34015 -521.34015 0.83679088 -0.97153245 1.6510739 1.8308312 -521.34015 0 455600 -521.34015 -521.34015 1.1341885 1.3887199 -0.39383113 2.4076766 -521.34015 0 455700 -521.34015 -521.34015 0.24942105 1.4053994 0.85887936 -1.5160156 -521.34015 0 455800 -521.34015 -521.34015 0.482605 0.70469457 0.38418934 0.35893109 -521.34015 0 455900 -521.34015 -521.34015 0.084286652 0.10479655 -0.01050673 0.15857013 -521.34015 0 455943 -521.34015 -521.34015 -0.047837927 -0.099043364 0.010080127 -0.054550545 -521.34015 0 Loop time of 1.12036 on 1 procs for 600 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 = -521.337995206 -521.340150354 -521.340150354 Force two-norm initial, final = 0.776055 0.000157881 Force max component initial, final = 0.715394 7.40468e-05 Final line search alpha, max atom move = 1 7.40468e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9541 | 0.9541 | 0.9541 | 0.0 | 85.16 Neigh | 0.036036 | 0.036036 | 0.036036 | 0.0 | 3.22 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.17 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.1051 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 455943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455943 -521.29851 -521.29851 504.25667 340.93434 204.53615 967.29951 -521.29851 0 456000 -521.30031 -521.30031 12.622045 3.9764731 12.650472 21.239189 -521.30031 0 456100 -521.30033 -521.30033 2.6516827 1.5410909 1.9107105 4.5032467 -521.30033 0 456200 -521.30033 -521.30033 0.01361166 -0.0049410287 0.16316282 -0.11738681 -521.30033 0 456300 -521.30033 -521.30033 5.4684365e-07 -1.8454489e-05 -7.216318e-05 9.2258199e-05 -521.30033 0 456400 -521.30033 -521.30033 7.1607272e-08 2.637281e-07 3.7524943e-08 -8.6431223e-08 -521.30033 0 456500 -521.30033 -521.30033 1.1276663e-07 8.8869723e-08 1.2161285e-07 1.2781733e-07 -521.30033 0 456580 -521.30033 -521.30033 -6.9911012e-09 4.3548069e-09 7.5744127e-09 -3.2902523e-08 -521.30033 0 Loop time of 1.05097 on 1 procs for 637 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 = -521.298508308 -521.300334273 -521.300334273 Force two-norm initial, final = 0.798007 3.0077e-11 Force max component initial, final = 0.723184 2.45984e-11 Final line search alpha, max atom move = 1 2.45984e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84722 | 0.84722 | 0.84722 | 0.0 | 80.61 Neigh | 0.068489 | 0.068489 | 0.068489 | 0.0 | 6.52 Comm | 0.026929 | 0.026929 | 0.026929 | 0.0 | 2.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.1074 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 102 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 : 456580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456580 -521.26122 -521.26122 464.82866 345.99463 225.33032 823.16105 -521.26122 0 456600 -521.26227 -521.26227 41.378313 15.176759 63.46201 45.496171 -521.26227 0 456700 -521.26242 -521.26242 1.9453779 2.0611402 1.9885925 1.7864009 -521.26242 0 456800 -521.26242 -521.26242 -0.92778212 -1.2042024 -0.084015856 -1.4951281 -521.26242 0 456900 -521.26242 -521.26242 -0.29222376 -0.32130838 -0.18788495 -0.36747795 -521.26242 0 457000 -521.26242 -521.26242 0.033203224 0.06019829 0.01791867 0.021492712 -521.26242 0 457100 -521.26242 -521.26242 0.00010420917 8.1851954e-05 7.8336106e-05 0.00015243945 -521.26242 0 457173 -521.26242 -521.26242 -4.1105586e-06 -2.5184662e-07 -8.0517332e-06 -4.0280961e-06 -521.26242 0 Loop time of 0.914796 on 1 procs for 593 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 = -521.261223698 -521.262423278 -521.262423278 Force two-norm initial, final = 0.699481 6.81958e-09 Force max component initial, final = 0.615544 6.02224e-09 Final line search alpha, max atom move = 1 6.02224e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74982 | 0.74982 | 0.74982 | 0.0 | 81.97 Neigh | 0.070158 | 0.070158 | 0.070158 | 0.0 | 7.67 Comm | 0.023367 | 0.023367 | 0.023367 | 0.0 | 2.55 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.08 Other | | 0.07059 | | | 7.72 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: 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 = 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 : 457173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457173 -521.23 -521.23 344.11429 275.44697 163.24683 593.64907 -521.23 0 457200 -521.2305 -521.2305 20.199877 15.503415 28.201419 16.894797 -521.2305 0 457300 -521.23055 -521.23055 23.675459 20.243287 17.471248 33.311841 -521.23055 0 457400 -521.23055 -521.23055 0.55195082 0.94871027 0.36796666 0.33917553 -521.23055 0 457500 -521.23055 -521.23055 0.016511115 0.014894707 0.032710677 0.0019279604 -521.23055 0 457600 -521.23055 -521.23055 -4.7179225e-06 -4.4880209e-06 -5.2006995e-06 -4.465047e-06 -521.23055 0 457659 -521.23055 -521.23055 1.695269e-07 2.7783624e-07 -7.1816918e-08 3.0256138e-07 -521.23055 0 Loop time of 0.715909 on 1 procs for 486 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 = -521.230004967 -521.230550775 -521.230550775 Force two-norm initial, final = 0.510255 3.12988e-10 Force max component initial, final = 0.443999 2.26291e-10 Final line search alpha, max atom move = 1 2.26291e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60083 | 0.60083 | 0.60083 | 0.0 | 83.93 Neigh | 0.038732 | 0.038732 | 0.038732 | 0.0 | 5.41 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 2.72 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.08 Other | | 0.05622 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 457659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457659 -521.20739 -521.20739 200.75092 173.00623 31.656468 397.59005 -521.20739 0 457700 -521.20754 -521.20754 3.4963288 4.9372956 5.762223 -0.21053243 -521.20754 0 457800 -521.20756 -521.20756 -0.15722354 -0.2021889 -0.29566912 0.026187387 -521.20756 0 457900 -521.20756 -521.20756 -0.039936387 0.011097992 -0.096384283 -0.034522871 -521.20756 0 458000 -521.20756 -521.20756 -0.023174183 0.010459983 -0.052583986 -0.027398546 -521.20756 0 458100 -521.20756 -521.20756 -0.0011203971 -0.0034629512 -0.00063518628 0.00073694615 -521.20756 0 458200 -521.20756 -521.20756 -3.5608219e-05 -4.7666927e-05 -3.2204954e-05 -2.6952775e-05 -521.20756 0 458285 -521.20756 -521.20756 1.975582e-08 1.7041898e-08 2.4643536e-08 1.7582025e-08 -521.20756 0 Loop time of 0.907003 on 1 procs for 626 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 = -521.207394349 -521.20755894 -521.20755894 Force two-norm initial, final = 0.327136 3.25877e-11 Force max component initial, final = 0.297403 1.84359e-11 Final line search alpha, max atom move = 1 1.84359e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7727 | 0.7727 | 0.7727 | 0.0 | 85.19 Neigh | 0.035593 | 0.035593 | 0.035593 | 0.0 | 3.92 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.08 Other | | 0.07363 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 458285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458285 -521.19491 -521.19491 105.83376 129.28504 -94.749676 282.96593 -521.19491 0 458300 -521.19498 -521.19498 3.9007184 -7.5998452 1.736589 17.565412 -521.19498 0 458400 -521.195 -521.195 0.14129124 -0.41914332 -0.27924568 1.1222627 -521.195 0 458500 -521.195 -521.195 0.0029991548 0.05182127 -0.024641745 -0.01818206 -521.195 0 458600 -521.195 -521.195 0.0016662488 -0.013629183 0.0069491453 0.011678784 -521.195 0 458700 -521.195 -521.195 2.9143761e-05 6.6908317e-05 2.0010804e-05 5.1216306e-07 -521.195 0 458800 -521.195 -521.195 5.7347929e-08 7.7673678e-08 5.3637708e-08 4.0732401e-08 -521.195 0 458816 -521.195 -521.195 2.3900033e-08 2.0357783e-08 3.0247167e-08 2.1095148e-08 -521.195 0 Loop time of 1.27011 on 1 procs for 531 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.194906272 -521.19499811 -521.19499811 Force two-norm initial, final = 0.246372 3.22818e-11 Force max component initial, final = 0.211678 2.26292e-11 Final line search alpha, max atom move = 1 2.26292e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 88.48 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 1.84 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 1.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.1036 | | | 8.16 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: 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 = 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 : 458816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458816 -521.1924 -521.1924 68.095231 159.93794 -151.56337 195.91112 -521.1924 0 458900 -521.19259 -521.19259 1.746442 1.3421122 2.1831184 1.7140956 -521.19259 0 459000 -521.19259 -521.19259 0.085619394 0.033346154 -0.019353617 0.24286564 -521.19259 0 459100 -521.19259 -521.19259 0.089265165 0.13845549 0.12181993 0.0075200747 -521.19259 0 459200 -521.19259 -521.19259 -0.092592911 -0.087319996 -0.087107928 -0.10335081 -521.19259 0 459300 -521.19259 -521.19259 1.3228151e-05 -2.3572489e-05 9.9805034e-05 -3.6548093e-05 -521.19259 0 459400 -521.19259 -521.19259 -2.80645e-07 -1.9364433e-07 -3.0801528e-07 -3.402754e-07 -521.19259 0 459409 -521.19259 -521.19259 -3.7499057e-08 -2.4962213e-08 -4.1998256e-08 -4.5536701e-08 -521.19259 0 Loop time of 0.715377 on 1 procs for 593 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 = -521.192398366 -521.192587168 -521.192587168 Force two-norm initial, final = 0.230451 5.16262e-11 Force max component initial, final = 0.14656 3.40642e-11 Final line search alpha, max atom move = 1 3.40642e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6271 | 0.6271 | 0.6271 | 0.0 | 87.66 Neigh | 0.0080802 | 0.0080802 | 0.0080802 | 0.0 | 1.13 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 2.68 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.06028 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 459409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459409 -521.19753 -521.19753 27.319424 173.86436 -140.87584 48.969756 -521.19753 0 459500 -521.19795 -521.19795 -0.31311749 -0.31742277 -0.41527065 -0.20665904 -521.19795 0 459600 -521.19795 -521.19795 -0.025608461 0.0098347136 0.070193299 -0.1568534 -521.19795 0 459700 -521.19795 -521.19795 -1.5252642e-05 4.697688e-05 -0.00011489443 2.2159628e-05 -521.19795 0 459800 -521.19795 -521.19795 2.8874468e-07 3.2909961e-08 8.7820935e-07 -4.4885285e-08 -521.19795 0 459857 -521.19795 -521.19795 -3.8624174e-09 1.5973623e-08 -2.5975793e-08 -1.5850826e-09 -521.19795 0 Loop time of 0.536451 on 1 procs for 448 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 = -521.197530671 -521.197946825 -521.197946825 Force two-norm initial, final = 0.195131 2.82558e-11 Force max component initial, final = 0.130067 1.94327e-11 Final line search alpha, max atom move = 1 1.94327e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46193 | 0.46193 | 0.46193 | 0.0 | 86.11 Neigh | 0.012289 | 0.012289 | 0.012289 | 0.0 | 2.29 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04667 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 459857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459857 -521.20688 -521.20688 -63.858331 100.93706 -106.49842 -186.01363 -521.20688 0 459900 -521.20774 -521.20774 24.913001 78.556864 -17.697069 13.879207 -521.20774 0 460000 -521.20778 -521.20778 1.8173984 2.3684866 2.5721537 0.51155483 -521.20778 0 460100 -521.20778 -521.20778 -0.87917432 -0.49245269 -0.7712313 -1.373839 -521.20778 0 460200 -521.20778 -521.20778 -0.044548387 -0.071291961 -0.047731223 -0.014621978 -521.20778 0 460300 -521.20778 -521.20778 -0.0063686684 -0.0059038345 -0.0075410807 -0.0056610899 -521.20778 0 460400 -521.20778 -521.20778 7.6052532e-06 1.206164e-05 1.8977323e-07 1.0564347e-05 -521.20778 0 460451 -521.20778 -521.20778 -9.6441806e-09 1.2026738e-08 -1.6603406e-08 -2.4355874e-08 -521.20778 0 Loop time of 1.43374 on 1 procs for 594 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 = -521.20687996 -521.207778833 -521.207778833 Force two-norm initial, final = 0.21437 4.84846e-11 Force max component initial, final = 0.139151 1.82201e-11 Final line search alpha, max atom move = 1 1.82201e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 80.15 Neigh | 0.083011 | 0.083011 | 0.083011 | 0.0 | 5.79 Comm | 0.088809 | 0.088809 | 0.088809 | 0.0 | 6.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.112 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 460451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460451 -521.21799 -521.21799 -181.34175 -13.863104 -78.969001 -451.19316 -521.21799 0 460500 -521.21955 -521.21955 36.862102 37.105494 49.727058 23.753754 -521.21955 0 460600 -521.21967 -521.21967 1.8628272 -3.5515261 4.605598 4.5344098 -521.21967 0 460700 -521.21967 -521.21967 0.084503133 -0.20947065 0.12713803 0.33584202 -521.21967 0 460800 -521.21967 -521.21967 -0.0001578517 -0.016025752 0.047202002 -0.031649805 -521.21967 0 460900 -521.21967 -521.21967 -0.000708683 0.0027392427 -0.0087759526 0.0039106609 -521.21967 0 461000 -521.21967 -521.21967 -3.9206441e-06 -4.9629337e-06 -4.7910741e-06 -2.0079244e-06 -521.21967 0 461100 -521.21967 -521.21967 -5.5619724e-07 -8.7539071e-06 4.3593617e-06 2.7259537e-06 -521.21967 0 461200 -521.21967 -521.21967 -3.1799827e-07 -2.6213354e-07 -2.998694e-07 -3.9199187e-07 -521.21967 0 461282 -521.21967 -521.21967 -8.6556315e-09 -2.4926804e-09 -7.1518242e-09 -1.632239e-08 -521.21967 0 Loop time of 1.15268 on 1 procs for 831 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.21799359 -521.219668512 -521.219668512 Force two-norm initial, final = 0.372999 1.493e-11 Force max component initial, final = 0.337488 1.22096e-11 Final line search alpha, max atom move = 1 1.22096e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93537 | 0.93537 | 0.93537 | 0.0 | 81.15 Neigh | 0.070294 | 0.070294 | 0.070294 | 0.0 | 6.10 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 2.32 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.1192 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 461282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461282 -521.23043 -521.23043 -242.84242 -40.016716 -41.555094 -646.95544 -521.23043 0 461300 -521.23216 -521.23216 89.948376 -159.13688 8.4850981 420.49691 -521.23216 0 461400 -521.23281 -521.23281 12.893877 11.600423 10.973956 16.107253 -521.23281 0 461500 -521.23281 -521.23281 0.20799381 0.12574086 0.18066632 0.31757423 -521.23281 0 461600 -521.23281 -521.23281 -0.28442035 -0.30645366 -0.57795757 0.03115017 -521.23281 0 461700 -521.23281 -521.23281 0.001179777 -0.032276506 0.03748111 -0.0016652728 -521.23281 0 461800 -521.23281 -521.23281 -0.025845619 -0.027521179 -0.024528654 -0.025487026 -521.23281 0 461839 -521.23281 -521.23281 0.00011030069 0.00039295995 -0.0016976445 0.0016355866 -521.23281 0 Loop time of 1.36408 on 1 procs for 557 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 = -521.230429294 -521.232809647 -521.232809647 Force two-norm initial, final = 0.512691 3.85762e-06 Force max component initial, final = 0.48383 1.26926e-06 Final line search alpha, max atom move = 1 1.26926e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 81.86 Neigh | 0.081462 | 0.081462 | 0.081462 | 0.0 | 5.97 Comm | 0.0747 | 0.0747 | 0.0747 | 0.0 | 5.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.04 Other | | 0.09052 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 93 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 : 461839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461839 -521.24451 -521.24451 -200.0659 70.357353 28.996387 -699.55145 -521.24451 0 461900 -521.24696 -521.24696 17.505036 13.640016 19.944878 18.930213 -521.24696 0 462000 -521.247 -521.247 0.24634943 0.28118509 0.27319901 0.18466421 -521.247 0 462100 -521.247 -521.247 -0.53393337 -0.52762386 -0.62474262 -0.44943364 -521.247 0 462200 -521.247 -521.247 -0.41652169 -0.47954553 -0.31881588 -0.45120367 -521.247 0 462300 -521.247 -521.247 -0.0043530895 -0.00054362229 -0.0038669188 -0.0086487276 -521.247 0 462400 -521.247 -521.247 -0.0026377651 -0.0034447514 -0.0028693394 -0.0015992046 -521.247 0 462500 -521.247 -521.247 -0.0055496837 -0.0073775236 0.004027256 -0.013298784 -521.247 0 462600 -521.247 -521.247 -3.877121e-07 4.1729784e-06 -2.4155882e-06 -2.9205265e-06 -521.247 0 462681 -521.247 -521.247 2.8152229e-09 2.1190396e-08 -3.047314e-08 1.7728413e-08 -521.247 0 Loop time of 1.60339 on 1 procs for 842 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 = -521.244512291 -521.246997405 -521.246997405 Force two-norm initial, final = 0.551017 3.85724e-11 Force max component initial, final = 0.523044 2.27783e-11 Final line search alpha, max atom move = 1 2.27783e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 82.20 Neigh | 0.047977 | 0.047977 | 0.047977 | 0.0 | 2.99 Comm | 0.040104 | 0.040104 | 0.040104 | 0.0 | 2.50 Output | 0.019624 | 0.019624 | 0.019624 | 0.0 | 1.22 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.1768 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 462681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462681 -521.25914 -521.25914 -87.662552 224.9954 110.80534 -598.78839 -521.25914 0 462700 -521.26077 -521.26077 34.538738 15.29348 -1.4940409 89.816776 -521.26077 0 462800 -521.26104 -521.26104 0.37612569 -0.34116634 0.47312591 0.99641751 -521.26104 0 462900 -521.26104 -521.26104 -0.24422957 -2.7462241 1.0026185 1.0109169 -521.26104 0 463000 -521.26104 -521.26104 -0.047867538 -0.0097726916 -0.043246509 -0.090583413 -521.26104 0 463100 -521.26104 -521.26104 -0.018559122 -0.019921598 -0.016612561 -0.019143207 -521.26104 0 463200 -521.26104 -521.26104 8.8015542e-08 9.3463859e-07 -6.3899059e-07 -3.1601372e-08 -521.26104 0 463300 -521.26104 -521.26104 3.4890539e-07 3.2005394e-07 3.2383641e-07 4.0282581e-07 -521.26104 0 463400 -521.26104 -521.26104 3.7765842e-08 4.7313801e-07 -3.6550327e-09 -3.5618546e-07 -521.26104 0 463456 -521.26104 -521.26104 1.0550018e-08 1.1734792e-08 1.2406811e-08 7.5084507e-09 -521.26104 0 Loop time of 0.972021 on 1 procs for 775 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 = -521.259136034 -521.261044779 -521.261044779 Force two-norm initial, final = 0.506512 1.83553e-11 Force max component initial, final = 0.447604 9.27235e-12 Final line search alpha, max atom move = 1 9.27235e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80187 | 0.80187 | 0.80187 | 0.0 | 82.50 Neigh | 0.046837 | 0.046837 | 0.046837 | 0.0 | 4.82 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 3.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.08504 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 463456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463456 -521.27199 -521.27199 20.065421 317.677 165.46059 -422.94132 -521.27199 0 463500 -521.27299 -521.27299 -18.321777 -119.34145 146.27999 -81.903874 -521.27299 0 463600 -521.27306 -521.27306 0.3400355 -0.9582149 1.0099186 0.96840284 -521.27306 0 463700 -521.27306 -521.27306 0.74362477 0.78579186 1.3725598 0.072522668 -521.27306 0 463800 -521.27306 -521.27306 0.2543752 0.22437882 0.20835524 0.33039154 -521.27306 0 463900 -521.27306 -521.27306 0.15213089 0.26816396 0.08608762 0.10214108 -521.27306 0 464000 -521.27306 -521.27306 0.04415976 0.11449965 0.14355952 -0.12557989 -521.27306 0 464100 -521.27306 -521.27306 0.0074516551 0.059604431 0.0175826 -0.054832065 -521.27306 0 464200 -521.27306 -521.27306 0.00024542515 0.0075700289 -0.0044294357 -0.0024043177 -521.27306 0 464300 -521.27306 -521.27306 8.9538835e-06 1.2667408e-05 -5.2567775e-05 6.6762018e-05 -521.27306 0 464400 -521.27306 -521.27306 6.7013416e-09 1.6760334e-07 -1.0671287e-07 -4.0786445e-08 -521.27306 0 464485 -521.27306 -521.27306 1.8611821e-08 7.9486696e-09 3.261317e-08 1.5273623e-08 -521.27306 0 Loop time of 1.13429 on 1 procs for 1029 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 = -521.271989638 -521.273061437 -521.273061437 Force two-norm initial, final = 0.428845 3.30801e-11 Force max component initial, final = 0.316101 2.43713e-11 Final line search alpha, max atom move = 1 2.43713e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97009 | 0.97009 | 0.97009 | 0.0 | 85.52 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 3.18 Comm | 0.032147 | 0.032147 | 0.032147 | 0.0 | 2.83 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.09 Other | | 0.09474 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 464485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464485 -521.28229 -521.28229 72.319209 300.84489 174.77974 -258.667 -521.28229 0 464500 -521.28261 -521.28261 22.364488 12.45315 30.976783 23.663532 -521.28261 0 464600 -521.28267 -521.28267 13.275573 6.5015709 8.5615176 24.763632 -521.28267 0 464700 -521.28268 -521.28268 1.0348092 1.5810466 0.6088012 0.91457985 -521.28268 0 464800 -521.28268 -521.28268 0.65819781 0.71164324 0.41517075 0.84777945 -521.28268 0 464900 -521.28268 -521.28268 -0.30357379 -0.36997763 -0.30474989 -0.23599385 -521.28268 0 465000 -521.28268 -521.28268 0.00049988923 -0.015388843 0.035332994 -0.018444483 -521.28268 0 465100 -521.28268 -521.28268 -0.039106908 -0.048787483 -0.040666912 -0.027866329 -521.28268 0 465173 -521.28268 -521.28268 0.05918286 0.13345288 -0.012415056 0.056510761 -521.28268 0 Loop time of 0.85411 on 1 procs for 688 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 = -521.282289676 -521.282677162 -521.282677162 Force two-norm initial, final = 0.330631 0.000115432 Force max component initial, final = 0.224824 9.97171e-05 Final line search alpha, max atom move = 1 9.97171e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 82.60 Neigh | 0.060408 | 0.060408 | 0.060408 | 0.0 | 7.07 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.08 Other | | 0.06483 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 465173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465173 -521.29234 -521.29234 37.508593 92.579932 146.75222 -126.80637 -521.29234 0 465200 -521.29238 -521.29238 -9.8991856 -13.487015 -2.3944483 -13.816093 -521.29238 0 465300 -521.29239 -521.29239 0.27110212 -0.25849731 0.34985619 0.72194747 -521.29239 0 465400 -521.29239 -521.29239 0.044725751 0.73146396 -0.32310157 -0.27418513 -521.29239 0 465500 -521.29239 -521.29239 -0.13055199 0.14901637 -0.019856278 -0.52081606 -521.29239 0 465600 -521.29239 -521.29239 -0.022582742 -0.026867817 0.026124402 -0.067004811 -521.29239 0 465700 -521.29239 -521.29239 -0.029390209 -0.25003805 0.071769796 0.090097621 -521.29239 0 465800 -521.29239 -521.29239 0.17214742 0.16624608 0.19412797 0.1560682 -521.29239 0 465856 -521.29239 -521.29239 -0.03647325 -0.04189808 0.0077320421 -0.075253713 -521.29239 0 Loop time of 0.797129 on 1 procs for 683 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 = -521.292340045 -521.292387971 -521.292387971 Force two-norm initial, final = 0.161876 8.05238e-05 Force max component initial, final = 0.109664 5.62386e-05 Final line search alpha, max atom move = 1 5.62386e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6965 | 0.6965 | 0.6965 | 0.0 | 87.38 Neigh | 0.014614 | 0.014614 | 0.014614 | 0.0 | 1.83 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 2.66 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.06397 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465856 -521.30462 -521.30462 -33.812717 -238.378 111.44373 25.496119 -521.30462 0 465900 -521.30471 -521.30471 -3.5210926 1.2586784 -4.7158382 -7.106118 -521.30471 0 466000 -521.30471 -521.30471 -3.2428259 -2.5475176 -0.74367483 -6.4372854 -521.30471 0 466100 -521.30471 -521.30471 -3.2548756 -0.080686287 -5.6697481 -4.0141924 -521.30471 0 466200 -521.30471 -521.30471 -2.6784043 0.020494866 -5.2117324 -2.8439755 -521.30471 0 466300 -521.30471 -521.30471 -0.059251809 0.52275069 -0.77196602 0.071459905 -521.30471 0 466400 -521.30471 -521.30471 -0.0014035363 -0.032766836 0.0089618047 0.019594422 -521.30471 0 466500 -521.30471 -521.30471 0.0034048499 -0.007978433 0.038636731 -0.020443749 -521.30471 0 466600 -521.30471 -521.30471 -0.01089226 -0.012073513 -0.0013807047 -0.019222561 -521.30471 0 466700 -521.30471 -521.30471 -9.6761402e-07 -5.1668389e-07 -2.1300818e-06 -2.5607638e-07 -521.30471 0 466800 -521.30471 -521.30471 -1.1147881e-08 -9.6693302e-09 -1.4447387e-08 -9.3269267e-09 -521.30471 0 466807 -521.30471 -521.30471 1.5928798e-08 2.6664795e-08 1.2400388e-08 8.7212124e-09 -521.30471 0 Loop time of 1.08668 on 1 procs for 951 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 = -521.304618636 -521.304710548 -521.304710548 Force two-norm initial, final = 0.201357 3.21982e-11 Force max component initial, final = 0.178131 1.99274e-11 Final line search alpha, max atom move = 1 1.99274e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95789 | 0.95789 | 0.95789 | 0.0 | 88.15 Neigh | 0.0031354 | 0.0031354 | 0.0031354 | 0.0 | 0.29 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.47 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.08 Other | | 0.09768 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466807 -521.31793 -521.31793 -20.971892 -412.37009 90.094721 259.35969 -521.31793 0 466900 -521.31853 -521.31853 -22.077941 -21.758612 -21.811608 -22.663601 -521.31853 0 467000 -521.31854 -521.31854 0.077136901 0.004864735 0.17331377 0.053232198 -521.31854 0 467100 -521.31854 -521.31854 0.049570994 0.068502384 0.02628174 0.053928859 -521.31854 0 467200 -521.31854 -521.31854 0.012164956 0.0095060082 0.015471527 0.011517333 -521.31854 0 467300 -521.31854 -521.31854 3.783774e-05 0.0001117406 0.00013867334 -0.00013690072 -521.31854 0 467400 -521.31854 -521.31854 5.922087e-07 1.9673557e-05 -7.1829806e-06 -1.0713951e-05 -521.31854 0 467500 -521.31854 -521.31854 1.8447743e-05 2.3489619e-05 1.4045923e-05 1.7807686e-05 -521.31854 0 467578 -521.31854 -521.31854 1.9061811e-08 -1.9355828e-08 2.524778e-08 5.1293479e-08 -521.31854 0 Loop time of 0.981977 on 1 procs for 771 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 = -521.317929741 -521.318537227 -521.318537227 Force two-norm initial, final = 0.382481 5.62177e-11 Force max component initial, final = 0.308153 3.83269e-11 Final line search alpha, max atom move = 1 3.83269e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80933 | 0.80933 | 0.80933 | 0.0 | 82.42 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 3.63 Comm | 0.040006 | 0.040006 | 0.040006 | 0.0 | 4.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.0961 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 467578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467578 -521.32759 -521.32759 93.997165 -323.75798 73.328865 532.42061 -521.32759 0 467600 -521.32904 -521.32904 3.8830936 -8.0028311 -19.282049 38.934161 -521.32904 0 467700 -521.32917 -521.32917 -0.48171014 -0.34468611 -0.59954784 -0.50089647 -521.32917 0 467800 -521.32917 -521.32917 -0.011087275 -0.015345984 -0.02224648 0.004330639 -521.32917 0 467824 -521.32917 -521.32917 -0.0039476453 -0.11357671 0.029611008 0.07212277 -521.32917 0 Loop time of 0.541893 on 1 procs for 246 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 = -521.327593809 -521.329173933 -521.329173933 Force two-norm initial, final = 0.494638 0.000105303 Force max component initial, final = 0.397885 8.48984e-05 Final line search alpha, max atom move = 1 8.48984e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43939 | 0.43939 | 0.43939 | 0.0 | 81.08 Neigh | 0.036583 | 0.036583 | 0.036583 | 0.0 | 6.75 Comm | 0.0092704 | 0.0092704 | 0.0092704 | 0.0 | 1.71 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.05 Other | | 0.05634 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 467824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467824 -521.3299 -521.3299 204.16681 -165.04265 51.991594 725.55149 -521.3299 0 467900 -521.33243 -521.33243 -38.704035 82.505785 0.018045597 -198.63593 -521.33243 0 468000 -521.33244 -521.33244 -0.80983029 0.70770192 -4.6835158 1.546323 -521.33244 0 468100 -521.33244 -521.33244 -0.20514659 -0.26576515 -0.53168128 0.18200666 -521.33244 0 468200 -521.33244 -521.33244 0.00058602809 0.00040296579 0.0014726253 -0.00011750681 -521.33244 0 468300 -521.33244 -521.33244 0.00099918198 0.0012136205 0.00082130383 0.0009626216 -521.33244 0 468400 -521.33244 -521.33244 1.8107352e-06 1.3185274e-06 1.7465107e-06 2.3671674e-06 -521.33244 0 468500 -521.33244 -521.33244 -4.9277025e-08 -5.2766022e-08 -5.4834723e-08 -4.023033e-08 -521.33244 0 468520 -521.33244 -521.33244 -5.1925838e-08 -4.0028423e-08 -4.5342485e-08 -7.0406605e-08 -521.33244 0 Loop time of 1.59615 on 1 procs for 696 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 = -521.329895269 -521.332441084 -521.332441084 Force two-norm initial, final = 0.594114 7.3186e-11 Force max component initial, final = 0.542274 5.2616e-11 Final line search alpha, max atom move = 1 5.2616e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3765 | 1.3765 | 1.3765 | 0.0 | 86.24 Neigh | 0.057268 | 0.057268 | 0.057268 | 0.0 | 3.59 Comm | 0.035896 | 0.035896 | 0.035896 | 0.0 | 2.25 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Other | | 0.1255 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 468520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468520 -521.32461 -521.32461 207.88301 -165.13689 27.509978 761.27593 -521.32461 0 468600 -521.32751 -521.32751 -1.6646495 -1.5733193 -7.6421874 4.2215582 -521.32751 0 468700 -521.32751 -521.32751 0.41455927 0.92575931 -0.31122225 0.62914074 -521.32751 0 468800 -521.32751 -521.32751 -0.43190829 -1.2590411 0.57661675 -0.61330055 -521.32751 0 468900 -521.32751 -521.32751 -3.6959234 -3.405297 -3.8059521 -3.876521 -521.32751 0 469000 -521.32751 -521.32751 -0.00096479575 -0.0012506817 -0.00070115016 -0.00094255536 -521.32751 0 469100 -521.32751 -521.32751 -8.6347422e-05 -9.2927379e-05 -6.1090897e-05 -0.00010502399 -521.32751 0 469176 -521.32751 -521.32751 1.1733041e-07 1.1439201e-07 1.213054e-07 1.1629381e-07 -521.32751 0 Loop time of 1.02476 on 1 procs for 656 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 = -521.324614059 -521.327514079 -521.327514079 Force two-norm initial, final = 0.624839 1.74167e-10 Force max component initial, final = 0.569059 9.06909e-11 Final line search alpha, max atom move = 1 9.06909e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8691 | 0.8691 | 0.8691 | 0.0 | 84.81 Neigh | 0.072732 | 0.072732 | 0.072732 | 0.0 | 7.10 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.0608 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 469176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469176 -521.29979 -521.29979 276.75041 309.9701 -57.121025 577.40214 -521.29979 0 469200 -521.30073 -521.30073 70.683452 51.570868 45.408992 115.0705 -521.30073 0 469300 -521.30081 -521.30081 0.33737424 0.52640911 0.11419284 0.37152077 -521.30081 0 469400 -521.30081 -521.30081 -0.53158771 -0.57489032 -0.57525687 -0.44461594 -521.30081 0 469500 -521.30081 -521.30081 -0.0013987968 0.0011158593 0.00058383361 -0.0058960834 -521.30081 0 469600 -521.30081 -521.30081 -1.568866e-05 -2.8474312e-05 -5.5849469e-05 3.72578e-05 -521.30081 0 469700 -521.30081 -521.30081 6.9730027e-09 1.7552878e-09 -2.0174452e-08 3.9338172e-08 -521.30081 0 469701 -521.30081 -521.30081 -7.0374476e-08 -7.1635966e-08 -4.4887896e-08 -9.4599565e-08 -521.30081 0 Loop time of 0.570148 on 1 procs for 525 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 = -521.299787178 -521.300807267 -521.300807267 Force two-norm initial, final = 0.506959 1.03109e-10 Force max component initial, final = 0.431677 7.07228e-11 Final line search alpha, max atom move = 1 7.07228e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48039 | 0.48039 | 0.48039 | 0.0 | 84.26 Neigh | 0.026099 | 0.026099 | 0.026099 | 0.0 | 4.58 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 2.90 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04642 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 469701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469701 -521.28241 -521.28241 178.86304 -227.31747 10.868775 753.03783 -521.28241 0 469800 -521.28543 -521.28543 1.1430664 5.9637674 3.7163029 -6.2508711 -521.28543 0 469900 -521.28543 -521.28543 -1.2040116 1.7883172 -4.7812391 -0.61911286 -521.28543 0 470000 -521.28543 -521.28543 0.00090621232 0.013907195 0.0043628652 -0.015551423 -521.28543 0 470069 -521.28543 -521.28543 0.018671487 0.012303523 0.02161219 0.022098749 -521.28543 0 Loop time of 0.437098 on 1 procs for 368 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 = -521.282413049 -521.28543357 -521.28543357 Force two-norm initial, final = 0.63355 2.56764e-05 Force max component initial, final = 0.563059 1.65219e-05 Final line search alpha, max atom move = 1 1.65219e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.354 | 0.354 | 0.354 | 0.0 | 80.99 Neigh | 0.034198 | 0.034198 | 0.034198 | 0.0 | 7.82 Comm | 0.013266 | 0.013266 | 0.013266 | 0.0 | 3.04 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.08 Other | | 0.0352 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 470069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470069 -521.26279 -521.26279 77.418967 -328.95843 -16.61175 577.82708 -521.26279 0 470100 -521.26504 -521.26504 -25.293545 -41.859519 -10.293133 -23.727984 -521.26504 0 470200 -521.2651 -521.2651 -0.38610948 -1.608731 0.050274155 0.40012843 -521.2651 0 470300 -521.2651 -521.2651 -0.24717119 -0.20858837 -0.28032944 -0.25259577 -521.2651 0 470400 -521.2651 -521.2651 -0.0083820074 0.002236913 -0.01340349 -0.013979445 -521.2651 0 470500 -521.2651 -521.2651 -4.424131e-05 -3.761867e-05 -5.212557e-05 -4.2979689e-05 -521.2651 0 470578 -521.2651 -521.2651 2.7081513e-08 2.0539329e-08 4.4186295e-08 1.6518915e-08 -521.2651 0 Loop time of 0.721632 on 1 procs for 509 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 = -521.262788775 -521.265103296 -521.265103296 Force two-norm initial, final = 0.541251 4.41373e-11 Force max component initial, final = 0.432114 3.30466e-11 Final line search alpha, max atom move = 1 3.30466e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.594 | 0.594 | 0.594 | 0.0 | 82.31 Neigh | 0.06813 | 0.06813 | 0.06813 | 0.0 | 9.44 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 2.15 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.06 Other | | 0.04342 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 470578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470578 -521.23836 -521.23836 49.051313 -282.9104 -19.081817 449.14615 -521.23836 0 470600 -521.24002 -521.24002 -52.804537 -46.873142 -105.78675 -5.7537179 -521.24002 0 470700 -521.24011 -521.24011 -4.1248149 -6.738175 -7.5296281 1.8933584 -521.24011 0 470800 -521.24012 -521.24012 -0.66412355 -0.045103545 0.25855276 -2.2058199 -521.24012 0 470834 -521.24012 -521.24012 -0.026553794 -0.038233827 -0.0040702399 -0.037357314 -521.24012 0 Loop time of 0.303501 on 1 procs for 256 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 = -521.238363417 -521.240118441 -521.240118441 Force two-norm initial, final = 0.440956 4.6967e-05 Force max component initial, final = 0.335918 2.86002e-05 Final line search alpha, max atom move = 1 2.86002e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23792 | 0.23792 | 0.23792 | 0.0 | 78.39 Neigh | 0.031453 | 0.031453 | 0.031453 | 0.0 | 10.36 Comm | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 3.26 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.08 Other | | 0.02392 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 470834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470834 -521.209 -521.209 70.228987 -190.45137 -14.373316 415.51165 -521.209 0 470900 -521.21034 -521.21034 0.34582415 -8.5554518 2.9168499 6.6760744 -521.21034 0 471000 -521.21035 -521.21035 0.8121133 -0.029980326 2.0204521 0.44586816 -521.21035 0 471100 -521.21035 -521.21035 0.40820821 -0.28438336 0.82194654 0.68706146 -521.21035 0 471200 -521.21035 -521.21035 -0.90360109 -0.8742401 -0.80651998 -1.0300432 -521.21035 0 471300 -521.21035 -521.21035 0.047296619 0.022600641 0.07030295 0.048986267 -521.21035 0 471400 -521.21035 -521.21035 0.00073547781 0.0020842327 0.004853458 -0.0047312573 -521.21035 0 471500 -521.21035 -521.21035 0.015102943 0.0068963599 0.013756182 0.024656288 -521.21035 0 471600 -521.21035 -521.21035 -5.5084119e-05 3.1841268e-05 -2.3692898e-05 -0.00017340073 -521.21035 0 471700 -521.21035 -521.21035 3.0911522e-08 -5.9777679e-07 4.6963399e-07 2.2087736e-07 -521.21035 0 471784 -521.21035 -521.21035 -8.2628696e-08 -8.9719451e-08 -4.831253e-08 -1.0985411e-07 -521.21035 0 Loop time of 1.10409 on 1 procs for 950 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 = -521.209003256 -521.21035025 -521.21035025 Force two-norm initial, final = 0.380872 1.12145e-10 Force max component initial, final = 0.31079 8.21628e-11 Final line search alpha, max atom move = 1 8.21628e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96122 | 0.96122 | 0.96122 | 0.0 | 87.06 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.31 Comm | 0.029003 | 0.029003 | 0.029003 | 0.0 | 2.63 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.09 Other | | 0.08716 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 471784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471784 -521.17617 -521.17617 95.967816 -149.17792 -22.668022 459.74939 -521.17617 0 471800 -521.17708 -521.17708 84.358268 36.872711 -74.513335 290.71543 -521.17708 0 471900 -521.17718 -521.17718 0.71813721 0.66003219 0.76195439 0.73242506 -521.17718 0 471986 -521.17718 -521.17718 0.36760362 0.51197327 0.35003014 0.24080744 -521.17718 0 Loop time of 0.233048 on 1 procs for 202 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 = -521.176172175 -521.177181258 -521.177181258 Force two-norm initial, final = 0.387382 0.000513928 Force max component initial, final = 0.343907 0.000383024 Final line search alpha, max atom move = 1 0.000383024 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17905 | 0.17905 | 0.17905 | 0.0 | 76.83 Neigh | 0.028113 | 0.028113 | 0.028113 | 0.0 | 12.06 Comm | 0.0077279 | 0.0077279 | 0.0077279 | 0.0 | 3.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.08 Other | | 0.01792 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 471986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471986 -521.14343 -521.14343 128.46479 -118.30001 -31.719764 535.41414 -521.14343 0 472000 -521.14406 -521.14406 -21.817389 -16.326416 -33.282824 -15.842926 -521.14406 0 472100 -521.14417 -521.14417 -0.39319171 0.41344233 1.1336081 -2.7266256 -521.14417 0 472200 -521.14418 -521.14418 -0.11841579 0.32979902 -1.1565801 0.47153373 -521.14418 0 472300 -521.14418 -521.14418 -0.37204956 -1.4276193 0.10899774 0.20247292 -521.14418 0 472400 -521.14418 -521.14418 -0.0090327433 -0.26463998 0.023453355 0.21408839 -521.14418 0 472500 -521.14418 -521.14418 4.2036658e-05 8.4898904e-05 -1.5878046e-05 5.7089117e-05 -521.14418 0 472600 -521.14418 -521.14418 -2.6622259e-07 8.1334262e-07 -6.0579611e-07 -1.0062143e-06 -521.14418 0 472700 -521.14418 -521.14418 -9.8395935e-08 -1.03413e-06 4.7099984e-07 2.679424e-07 -521.14418 0 472800 -521.14418 -521.14418 -1.592018e-08 2.2337348e-08 -6.3599473e-08 -6.4984148e-09 -521.14418 0 472801 -521.14418 -521.14418 5.1014507e-08 4.8568475e-08 5.5902783e-08 4.8572263e-08 -521.14418 0 Loop time of 0.996885 on 1 procs for 815 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 = -521.143433479 -521.144175378 -521.144175378 Force two-norm initial, final = 0.424382 7.76224e-11 Force max component initial, final = 0.400541 4.18256e-11 Final line search alpha, max atom move = 1 4.18256e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84713 | 0.84713 | 0.84713 | 0.0 | 84.98 Neigh | 0.03198 | 0.03198 | 0.03198 | 0.0 | 3.21 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 2.64 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.09039 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 472801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472801 -521.11583 -521.11583 198.55611 5.7247071 -16.500574 606.44418 -521.11583 0 472900 -521.11641 -521.11641 -2.3247968 -1.0740482 0.30463511 -6.2049771 -521.11641 0 473000 -521.11641 -521.11641 -0.0075402617 -0.011013369 -0.0023978857 -0.0092095301 -521.11641 0 473100 -521.11641 -521.11641 1.2703532e-05 1.8309821e-05 -3.7008216e-05 5.680899e-05 -521.11641 0 473190 -521.11641 -521.11641 1.0299471e-07 1.6939501e-07 8.3230991e-08 5.6358132e-08 -521.11641 0 Loop time of 0.571982 on 1 procs for 389 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 = -521.115834277 -521.116409952 -521.116409952 Force two-norm initial, final = 0.460846 2.94314e-10 Force max component initial, final = 0.453719 1.26751e-10 Final line search alpha, max atom move = 1 1.26751e-10 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44922 | 0.44922 | 0.44922 | 0.0 | 78.54 Neigh | 0.04205 | 0.04205 | 0.04205 | 0.0 | 7.35 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 2.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.0662 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 473190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473190 -521.09859 -521.09859 317.20808 267.40433 30.386507 653.8334 -521.09859 0 473200 -521.09888 -521.09888 -35.046286 6.5519965 6.2511614 -117.94202 -521.09888 0 473300 -521.09907 -521.09907 0.60365659 -2.0890599 7.0347589 -3.1347292 -521.09907 0 473400 -521.09907 -521.09907 -0.036141813 -0.07413471 -0.10288079 0.068590058 -521.09907 0 473500 -521.09907 -521.09907 0.24918532 0.26002224 0.20846809 0.27906563 -521.09907 0 473600 -521.09907 -521.09907 2.4569512e-05 -0.00034252761 0.00041270483 3.5313166e-06 -521.09907 0 473700 -521.09907 -521.09907 9.8326152e-06 2.0997115e-05 -1.3573604e-05 2.2074334e-05 -521.09907 0 473800 -521.09907 -521.09907 1.0211053e-07 -6.5744622e-07 1.7892047e-06 -8.2542692e-07 -521.09907 0 473850 -521.09907 -521.09907 1.4459905e-08 1.4222763e-08 -5.9585575e-08 8.8742526e-08 -521.09907 0 Loop time of 1.03364 on 1 procs for 660 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 = -521.098585062 -521.099074587 -521.099074587 Force two-norm initial, final = 0.532752 8.31164e-11 Force max component initial, final = 0.489225 6.63988e-11 Final line search alpha, max atom move = 1 6.63988e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91283 | 0.91283 | 0.91283 | 0.0 | 88.31 Neigh | 0.020621 | 0.020621 | 0.020621 | 0.0 | 1.99 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 2.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.07805 | | | 7.55 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: 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 = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473850 -521.09475 -521.09475 408.50824 537.89763 69.18899 618.43811 -521.09475 0 473900 -521.09509 -521.09509 12.234695 16.034552 13.416247 7.2532867 -521.09509 0 474000 -521.09513 -521.09513 -0.81740068 -0.59902757 -0.90824617 -0.94492829 -521.09513 0 474100 -521.09513 -521.09513 -0.73958289 -1.2845351 -0.057481412 -0.87673221 -521.09513 0 474191 -521.09513 -521.09513 -0.019052 -0.010309669 -0.032345804 -0.014500527 -521.09513 0 Loop time of 0.382767 on 1 procs for 341 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 = -521.09475425 -521.095125201 -521.095125201 Force two-norm initial, final = 0.617564 2.94041e-05 Force max component initial, final = 0.4628 2.42111e-05 Final line search alpha, max atom move = 1 2.42111e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31898 | 0.31898 | 0.31898 | 0.0 | 83.33 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 5.62 Comm | 0.011322 | 0.011322 | 0.011322 | 0.0 | 2.96 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.08 Other | | 0.03057 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 474191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474191 -521.10313 -521.10313 359.67728 612.86347 49.25126 416.91711 -521.10313 0 474200 -521.10325 -521.10325 -7.2748867 37.253638 -34.772303 -24.305996 -521.10325 0 474300 -521.10332 -521.10332 -4.817561 -0.30067679 -5.5787919 -8.5732144 -521.10332 0 474400 -521.10332 -521.10332 -0.64913813 1.0237947 -2.9675492 -0.003659934 -521.10332 0 474500 -521.10332 -521.10332 -0.27774764 0.23769137 -1.0993158 0.02838156 -521.10332 0 474600 -521.10332 -521.10332 -0.39824743 0.029929197 -0.57924173 -0.64542976 -521.10332 0 474700 -521.10332 -521.10332 -0.34749763 -0.45572659 -0.19658911 -0.3901772 -521.10332 0 474800 -521.10332 -521.10332 -0.073580352 -0.077533779 -0.026779342 -0.11642793 -521.10332 0 474900 -521.10332 -521.10332 -0.014039548 0.016743009 0.024906698 -0.08376835 -521.10332 0 475000 -521.10332 -521.10332 -0.00013339564 -0.00013323497 -0.00012846895 -0.000138483 -521.10332 0 475100 -521.10332 -521.10332 -1.375797e-06 -1.4646878e-06 -1.2804612e-06 -1.3822419e-06 -521.10332 0 475200 -521.10332 -521.10332 -1.854055e-08 -1.1896533e-08 -2.5070362e-09 -4.1218081e-08 -521.10332 0 475206 -521.10332 -521.10332 -1.2182117e-08 -9.0904745e-09 -1.5324363e-08 -1.2131513e-08 -521.10332 0 Loop time of 1.17748 on 1 procs for 1015 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 = -521.103125117 -521.10331821 -521.10331821 Force two-norm initial, final = 0.557842 2.20641e-11 Force max component initial, final = 0.458694 1.14716e-11 Final line search alpha, max atom move = 1 1.14716e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 86.44 Neigh | 0.020081 | 0.020081 | 0.020081 | 0.0 | 1.71 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 2.65 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.09 Other | | 0.1071 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 475206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475206 -521.11906 -521.11906 157.32938 450.92826 -32.177614 53.237501 -521.11906 0 475300 -521.11934 -521.11934 18.815382 23.819649 17.314224 15.312273 -521.11934 0 475400 -521.11935 -521.11935 0.14418782 0.09461857 0.15906196 0.17888295 -521.11935 0 475500 -521.11935 -521.11935 5.79036e-05 0.0089823551 0.005236961 -0.014045605 -521.11935 0 475600 -521.11935 -521.11935 -0.00012763158 -7.8004488e-05 -0.00016168985 -0.0001432004 -521.11935 0 475696 -521.11935 -521.11935 7.4507813e-09 9.1136573e-09 6.4203902e-09 6.8182963e-09 -521.11935 0 Loop time of 0.661087 on 1 procs for 490 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 = -521.119060172 -521.119346762 -521.119346762 Force two-norm initial, final = 0.34873 4.26664e-11 Force max component initial, final = 0.337529 8.44208e-12 Final line search alpha, max atom move = 1 8.44208e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55205 | 0.55205 | 0.55205 | 0.0 | 83.51 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 1.79 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.07 Other | | 0.08119 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 475696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475696 -521.13852 -521.13852 -97.40603 208.74185 -132.67509 -368.28485 -521.13852 0 475700 -521.1387 -521.1387 -929.0817 -1320.6802 -967.99148 -498.57341 -521.1387 0 475800 -521.13952 -521.13952 -1.4401365 -1.0778008 -1.7532009 -1.4894078 -521.13952 0 475900 -521.13953 -521.13953 -0.11420017 0.045176154 -0.28086155 -0.10691511 -521.13953 0 476000 -521.13953 -521.13953 -0.010438168 -0.032664928 0.027248233 -0.025897809 -521.13953 0 476021 -521.13953 -521.13953 0.00039700968 -0.032241174 0.010857996 0.022574207 -521.13953 0 Loop time of 0.37555 on 1 procs for 325 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 = -521.138524906 -521.139525216 -521.139525216 Force two-norm initial, final = 0.353521 4.649e-05 Force max component initial, final = 0.275671 2.41289e-05 Final line search alpha, max atom move = 1 2.41289e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29631 | 0.29631 | 0.29631 | 0.0 | 78.90 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 10.16 Comm | 0.011795 | 0.011795 | 0.011795 | 0.0 | 3.14 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.08 Other | | 0.02892 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 476021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476021 -521.16099 -521.16099 -287.27526 69.22397 -200.8857 -730.16405 -521.16099 0 476100 -521.16314 -521.16314 -14.042253 50.465458 13.241585 -105.8338 -521.16314 0 476200 -521.16316 -521.16316 0.07894944 0.1225715 -0.16729686 0.28157368 -521.16316 0 476300 -521.16316 -521.16316 0.22497374 0.22977192 0.15585242 0.28929687 -521.16316 0 476400 -521.16316 -521.16316 -0.06741602 -0.23247274 -0.81309335 0.84331804 -521.16316 0 476500 -521.16316 -521.16316 -0.0096564604 -0.005037796 -0.019794154 -0.0041374307 -521.16316 0 476544 -521.16316 -521.16316 -0.056948056 -0.074710314 0.0081258949 -0.10425975 -521.16316 0 Loop time of 0.664211 on 1 procs for 523 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.160994954 -521.163161036 -521.163161036 Force two-norm initial, final = 0.592482 0.000102087 Force max component initial, final = 0.546489 7.80374e-05 Final line search alpha, max atom move = 1 7.80374e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50944 | 0.50944 | 0.50944 | 0.0 | 76.70 Neigh | 0.053618 | 0.053618 | 0.053618 | 0.0 | 8.07 Comm | 0.041162 | 0.041162 | 0.041162 | 0.0 | 6.20 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.05942 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 476544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476544 -521.18843 -521.18843 -364.25411 75.245463 -208.05348 -959.9543 -521.18843 0 476600 -521.19152 -521.19152 38.963157 5.420176 65.692177 45.777117 -521.19152 0 476700 -521.19168 -521.19168 -1.0200887 -1.043611 -0.98806143 -1.0285936 -521.19168 0 476800 -521.19168 -521.19168 -0.37668069 0.28742209 0.115449 -1.5329131 -521.19168 0 476900 -521.19168 -521.19168 0.14042708 0.075491816 0.1467864 0.19900303 -521.19168 0 477000 -521.19168 -521.19168 -3.9007021e-06 -2.9758015e-05 3.4670373e-05 -1.6614465e-05 -521.19168 0 477100 -521.19168 -521.19168 -6.4596922e-07 -7.7078711e-07 -6.3991474e-07 -5.2720581e-07 -521.19168 0 477127 -521.19168 -521.19168 -2.8044706e-08 -2.4444376e-08 -4.1167581e-08 -1.8522161e-08 -521.19168 0 Loop time of 0.735855 on 1 procs for 583 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 = -521.188430787 -521.191677943 -521.191677943 Force two-norm initial, final = 0.762862 4.98912e-11 Force max component initial, final = 0.71833 3.07979e-11 Final line search alpha, max atom move = 1 3.07979e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59439 | 0.59439 | 0.59439 | 0.0 | 80.77 Neigh | 0.044515 | 0.044515 | 0.044515 | 0.0 | 6.05 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 2.54 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.07759 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 477127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477127 -521.2218 -521.2218 -369.26076 104.23063 -166.72242 -1045.2905 -521.2218 0 477200 -521.2256 -521.2256 -40.030989 -49.472198 -19.088212 -51.532556 -521.2256 0 477300 -521.2257 -521.2257 -2.8360133 -2.9767741 -1.2202624 -4.3110033 -521.2257 0 477400 -521.2257 -521.2257 -1.4897169 -2.9125203 -1.0625883 -0.4940422 -521.2257 0 477500 -521.2257 -521.2257 -0.16960196 0.26143608 -0.77629127 0.0060493103 -521.2257 0 477600 -521.2257 -521.2257 -0.4422926 -0.22609775 -0.59064657 -0.51013348 -521.2257 0 477700 -521.2257 -521.2257 -0.071194909 -0.059711305 -0.18376523 0.029891809 -521.2257 0 477800 -521.2257 -521.2257 -0.10756687 -0.11431222 -0.2019853 -0.006403083 -521.2257 0 477900 -521.2257 -521.2257 -0.0008903879 -0.0019524408 0.0023679292 -0.0030866521 -521.2257 0 478000 -521.2257 -521.2257 1.4984208e-06 -1.4459922e-06 1.200193e-06 4.7410615e-06 -521.2257 0 478084 -521.2257 -521.2257 1.4210997e-08 2.7098333e-09 9.4865313e-09 3.0436626e-08 -521.2257 0 Loop time of 1.11268 on 1 procs for 957 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 = -521.221796641 -521.225699343 -521.225699343 Force two-norm initial, final = 0.824978 2.5567e-11 Force max component initial, final = 0.781992 2.27726e-11 Final line search alpha, max atom move = 1 2.27726e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9553 | 0.9553 | 0.9553 | 0.0 | 85.86 Neigh | 0.031894 | 0.031894 | 0.031894 | 0.0 | 2.87 Comm | 0.029942 | 0.029942 | 0.029942 | 0.0 | 2.69 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.08 Other | | 0.09445 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 478084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478084 -521.25878 -521.25878 -355.86486 55.104317 -101.87255 -1020.8263 -521.25878 0 478100 -521.26227 -521.26227 250.87536 306.77398 393.97631 51.8758 -521.26227 0 478200 -521.26287 -521.26287 -3.5356644 -17.345505 10.084945 -3.3464327 -521.26287 0 478300 -521.26288 -521.26288 1.1498112 3.2181767 1.2468471 -1.0155901 -521.26288 0 478400 -521.26288 -521.26288 0.090796117 0.066167817 0.13347848 0.072742052 -521.26288 0 478476 -521.26288 -521.26288 -0.030689654 -0.16772083 0.20480304 -0.12915118 -521.26288 0 Loop time of 0.483913 on 1 procs for 392 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 = -521.258779032 -521.26288408 -521.26288408 Force two-norm initial, final = 0.802135 0.000226768 Force max component initial, final = 0.763494 0.000153135 Final line search alpha, max atom move = 1 0.000153135 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41923 | 0.41923 | 0.41923 | 0.0 | 86.63 Neigh | 0.017295 | 0.017295 | 0.017295 | 0.0 | 3.57 Comm | 0.01204 | 0.01204 | 0.01204 | 0.0 | 2.49 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.08 Other | | 0.03486 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 478476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478476 -521.29459 -521.29459 -323.49482 -17.520787 -27.027398 -925.93628 -521.29459 0 478500 -521.29799 -521.29799 199.75424 144.7115 153.62791 300.92331 -521.29799 0 478600 -521.29845 -521.29845 -1.1914881 -3.1523623 -1.0882062 0.66610431 -521.29845 0 478700 -521.29845 -521.29845 1.4749733 2.572705 1.9984563 -0.14624128 -521.29845 0 478800 -521.29845 -521.29845 0.37006453 0.30342414 0.087529159 0.71924029 -521.29845 0 478900 -521.29845 -521.29845 0.015158743 -0.041058841 0.0091880657 0.077347005 -521.29845 0 479000 -521.29845 -521.29845 0.0033191709 0.0069432655 0.010367781 -0.0073535343 -521.29845 0 479100 -521.29845 -521.29845 0.0014390651 0.001280327 0.0013962796 0.0016405888 -521.29845 0 479200 -521.29845 -521.29845 4.4793139e-06 -6.927239e-05 6.6607056e-06 7.6049626e-05 -521.29845 0 479300 -521.29845 -521.29845 8.3569004e-07 -2.1124656e-08 9.8335853e-07 1.5448362e-06 -521.29845 0 479354 -521.29845 -521.29845 1.3952542e-07 6.4725518e-08 1.4797017e-07 2.0588057e-07 -521.29845 0 Loop time of 1.1984 on 1 procs for 878 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294591814 -521.298450639 -521.298450639 Force two-norm initial, final = 0.729623 2.11621e-10 Force max component initial, final = 0.692354 1.53961e-10 Final line search alpha, max atom move = 1 1.53961e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95001 | 0.95001 | 0.95001 | 0.0 | 79.27 Neigh | 0.061015 | 0.061015 | 0.061015 | 0.0 | 5.09 Comm | 0.053474 | 0.053474 | 0.053474 | 0.0 | 4.46 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.1328 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 479354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479354 -521.32488 -521.32488 -252.48496 -5.7887228 59.064534 -810.73068 -521.32488 0 479400 -521.32795 -521.32795 56.074272 200.07503 -27.292524 -4.559692 -521.32795 0 479500 -521.32809 -521.32809 1.6268415 7.2503131 7.9401842 -10.309973 -521.32809 0 479600 -521.32809 -521.32809 -0.52370723 -0.59871006 0.80350892 -1.7759206 -521.32809 0 479700 -521.32809 -521.32809 -0.015482533 -0.015876376 -0.015700222 -0.014871 -521.32809 0 479800 -521.32809 -521.32809 0.0001155506 3.2426822e-05 0.00020477168 0.0001094533 -521.32809 0 479843 -521.32809 -521.32809 -4.5364712e-06 -9.2053973e-06 -1.1224899e-05 6.8208824e-06 -521.32809 0 Loop time of 0.745687 on 1 procs for 489 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 = -521.324883198 -521.328087794 -521.328087794 Force two-norm initial, final = 0.642505 1.20265e-08 Force max component initial, final = 0.606073 8.38916e-09 Final line search alpha, max atom move = 1 8.38916e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62149 | 0.62149 | 0.62149 | 0.0 | 83.34 Neigh | 0.044623 | 0.044623 | 0.044623 | 0.0 | 5.98 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 2.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.06179 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 479843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479843 -521.34887 -521.34887 -181.24864 25.281819 153.30491 -722.33266 -521.34887 0 479900 -521.35119 -521.35119 10.100909 -16.323325 12.451184 34.174867 -521.35119 0 480000 -521.35123 -521.35123 -0.29091447 -0.011839827 -0.22072289 -0.6401807 -521.35123 0 480100 -521.35123 -521.35123 0.0048097489 0.0084572024 0.0033955033 0.0025765411 -521.35123 0 480200 -521.35123 -521.35123 3.6242808e-06 -3.4847319e-05 -2.6416488e-05 7.2136649e-05 -521.35123 0 480300 -521.35123 -521.35123 -1.9842033e-08 -1.1334572e-08 -2.8064878e-08 -2.0126649e-08 -521.35123 0 480398 -521.35123 -521.35123 1.0732571e-08 6.4443338e-09 2.4233925e-08 1.5194552e-09 -521.35123 0 Loop time of 0.616009 on 1 procs for 555 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 = -521.348867299 -521.351231762 -521.351231762 Force two-norm initial, final = 0.57858 1.91563e-11 Force max component initial, final = 0.539881 1.81081e-11 Final line search alpha, max atom move = 1 1.81081e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51424 | 0.51424 | 0.51424 | 0.0 | 83.48 Neigh | 0.033038 | 0.033038 | 0.033038 | 0.0 | 5.36 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.90 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.05028 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 480398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480398 -521.37013 -521.37013 -185.09362 -128.81248 229.91227 -656.38066 -521.37013 0 480400 -521.3702 -521.3702 -66.393704 -65.949354 -112.26163 -20.970129 -521.3702 0 480500 -521.3717 -521.3717 0.37677025 0.88565013 -0.091654538 0.33631517 -521.3717 0 480600 -521.3717 -521.3717 -2.1056109 -3.0514101 -2.3546128 -0.91080984 -521.3717 0 480700 -521.3717 -521.3717 -0.27047785 0.061992748 -0.44683307 -0.42659323 -521.3717 0 480800 -521.3717 -521.3717 2.5864633 3.1028759 2.5974509 2.059063 -521.3717 0 480900 -521.3717 -521.3717 0.016647696 0.020537862 0.011818185 0.017587042 -521.3717 0 481000 -521.3717 -521.3717 0.00097912782 0.0097935167 -0.017200433 0.010344299 -521.3717 0 481100 -521.3717 -521.3717 -0.00016631711 0.00014363279 -0.0005718162 -7.0767904e-05 -521.3717 0 481200 -521.3717 -521.3717 -5.9280137e-07 -4.4130839e-07 -7.9748546e-07 -5.3961027e-07 -521.3717 0 481280 -521.3717 -521.3717 1.2172318e-08 -1.4183408e-08 1.8991614e-08 3.1708749e-08 -521.3717 0 Loop time of 1.1306 on 1 procs for 882 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 = -521.370130844 -521.371699359 -521.371699359 Force two-norm initial, final = 0.544661 3.25302e-11 Force max component initial, final = 0.490501 2.36979e-11 Final line search alpha, max atom move = 1 2.36979e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97643 | 0.97643 | 0.97643 | 0.0 | 86.36 Neigh | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.21 Comm | 0.027005 | 0.027005 | 0.027005 | 0.0 | 2.39 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.020889 | 0.020889 | 0.020889 | 0.0 | 1.85 Other | | 0.08109 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 481280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481280 -521.39274 -521.39274 -250.34835 -465.66614 261.70932 -547.08824 -521.39274 0 481300 -521.39334 -521.39334 -132.47406 -56.708506 -262.70901 -78.004673 -521.39334 0 481400 -521.39356 -521.39356 19.582142 32.194024 22.859128 3.6932747 -521.39356 0 481500 -521.39357 -521.39357 2.4869831 1.1266357 2.1153203 4.2189932 -521.39357 0 481600 -521.39357 -521.39357 0.16981127 0.17504179 0.20788016 0.12651187 -521.39357 0 481700 -521.39357 -521.39357 -0.0084768425 0.082620898 0.0040760089 -0.11212743 -521.39357 0 481800 -521.39357 -521.39357 8.2522457e-06 9.713468e-06 8.5476109e-06 6.4956583e-06 -521.39357 0 481900 -521.39357 -521.39357 7.4014029e-08 3.3335493e-07 1.9137033e-07 -3.0268317e-07 -521.39357 0 482000 -521.39357 -521.39357 2.0536947e-07 1.0615902e-07 2.3561076e-07 2.7433864e-07 -521.39357 0 482037 -521.39357 -521.39357 -7.30245e-09 4.2467225e-10 -1.7178178e-08 -5.1538438e-09 -521.39357 0 Loop time of 1.55101 on 1 procs for 757 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 = -521.392741448 -521.393574731 -521.393574731 Force two-norm initial, final = 0.577934 2.43385e-11 Force max component initial, final = 0.40876 1.28308e-11 Final line search alpha, max atom move = 1 1.28308e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 80.67 Neigh | 0.051514 | 0.051514 | 0.051514 | 0.0 | 3.32 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 1.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.2204 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 482037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482037 -521.41678 -521.41678 -259.53226 -701.1967 231.78365 -309.18374 -521.41678 0 482100 -521.41701 -521.41701 1.9816118 2.9943814 2.9465415 0.0039124985 -521.41701 0 482200 -521.41702 -521.41702 -0.30960014 0.09295851 0.39282921 -1.4145881 -521.41702 0 482300 -521.41702 -521.41702 -0.095319024 -0.095089661 -0.089228203 -0.10163921 -521.41702 0 482400 -521.41702 -521.41702 5.057763e-07 1.2911994e-05 -1.9533155e-05 8.1384897e-06 -521.41702 0 482500 -521.41702 -521.41702 -7.8831939e-09 -2.6199677e-08 -3.920891e-09 6.4709858e-09 -521.41702 0 482558 -521.41702 -521.41702 2.4794085e-08 1.4032598e-08 1.0996477e-08 4.935318e-08 -521.41702 0 Loop time of 1.23714 on 1 procs for 521 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 = -521.416784362 -521.417022711 -521.417022711 Force two-norm initial, final = 0.599223 3.92778e-11 Force max component initial, final = 0.523823 3.68675e-11 Final line search alpha, max atom move = 1 3.68675e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 80.97 Neigh | 0.040744 | 0.040744 | 0.040744 | 0.0 | 3.29 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 1.41 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.1766 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482558 -521.43821 -521.43821 -154.39826 -643.17086 151.78927 28.186805 -521.43821 0 482600 -521.43839 -521.43839 5.0878917 6.4579573 3.9526487 4.8530692 -521.43839 0 482700 -521.4384 -521.4384 -0.16650904 -0.81239004 -1.1964107 1.5092736 -521.4384 0 482800 -521.4384 -521.4384 0.027461243 0.019351747 0.032711875 0.030320108 -521.4384 0 482900 -521.4384 -521.4384 5.656706e-05 9.4790089e-05 6.7178905e-05 7.7321861e-06 -521.4384 0 483000 -521.4384 -521.4384 6.8813599e-08 5.7897212e-08 7.2115292e-08 7.6428294e-08 -521.4384 0 483033 -521.4384 -521.4384 -1.7764308e-07 -1.7052556e-07 -1.6421991e-07 -1.9818378e-07 -521.4384 0 Loop time of 0.798904 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 = -521.438211458 -521.438397759 -521.438397759 Force two-norm initial, final = 0.496684 2.37101e-10 Force max component initial, final = 0.480426 1.48024e-10 Final line search alpha, max atom move = 1 1.48024e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.653 | 0.653 | 0.653 | 0.0 | 81.74 Neigh | 0.0098472 | 0.0098472 | 0.0098472 | 0.0 | 1.23 Comm | 0.041192 | 0.041192 | 0.041192 | 0.0 | 5.16 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.09421 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 16 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 : 483033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483033 -521.45303 -521.45303 -15.705069 -424.33029 52.235404 324.97968 -521.45303 0 483100 -521.45375 -521.45375 -53.914348 -48.399247 -35.042566 -78.301231 -521.45375 0 483200 -521.45375 -521.45375 1.5838284 1.0561367 2.0256986 1.66965 -521.45375 0 483300 -521.45375 -521.45375 1.6199929 2.11571 2.3012748 0.44299393 -521.45375 0 483400 -521.45375 -521.45375 -0.28286924 -1.4445463 -0.57188123 1.1678197 -521.45375 0 483500 -521.45375 -521.45375 -0.32846982 -0.46551436 -0.7175652 0.19767009 -521.45375 0 483600 -521.45375 -521.45375 -0.17901882 -0.069135508 -0.254262 -0.21365896 -521.45375 0 483700 -521.45375 -521.45375 -0.48275296 -1.0141139 -0.16242385 -0.27172111 -521.45375 0 483800 -521.45375 -521.45375 -0.020777902 -0.026386358 0.012819145 -0.048766493 -521.45375 0 483900 -521.45375 -521.45375 -0.00016910015 -6.507339e-05 -0.00010517291 -0.00033705415 -521.45375 0 484000 -521.45375 -521.45375 -4.3463105e-06 -0.00010705388 6.3477406e-05 3.0537542e-05 -521.45375 0 484100 -521.45375 -521.45375 -2.4767335e-07 -8.4111572e-08 2.5205523e-07 -9.1096371e-07 -521.45375 0 484162 -521.45375 -521.45375 -6.2413297e-08 -2.1862943e-08 -2.050023e-08 -1.4487672e-07 -521.45375 0 Loop time of 2.26558 on 1 procs for 1129 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 = -521.453030485 -521.453751573 -521.453751573 Force two-norm initial, final = 0.416187 1.11464e-10 Force max component initial, final = 0.316954 1.08205e-10 Final line search alpha, max atom move = 1 1.08205e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 85.63 Neigh | 0.057763 | 0.057763 | 0.057763 | 0.0 | 2.55 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 2.32 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.05 Other | | 0.2139 | | | 9.44 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 = 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 : 484162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484162 -521.45892 -521.45892 107.24511 -176.56918 -23.789675 522.09419 -521.45892 0 484200 -521.46026 -521.46026 11.869478 16.99742 15.459549 3.1514663 -521.46026 0 484300 -521.46029 -521.46029 -3.4716344 -2.5960351 -2.09378 -5.7250882 -521.46029 0 484400 -521.46029 -521.46029 -0.0079767973 0.038560856 -0.018003191 -0.044488057 -521.46029 0 484500 -521.46029 -521.46029 0.018295239 0.023675541 0.016659763 0.014550413 -521.46029 0 484600 -521.46029 -521.46029 -3.1644855e-06 -7.4043826e-05 3.2216997e-05 3.2333373e-05 -521.46029 0 484694 -521.46029 -521.46029 -8.391635e-08 -5.6997034e-08 -7.8968211e-08 -1.157838e-07 -521.46029 0 Loop time of 1.14699 on 1 procs for 532 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.458920258 -521.460290647 -521.460290647 Force two-norm initial, final = 0.441064 1.1893e-10 Force max component initial, final = 0.389998 8.64804e-11 Final line search alpha, max atom move = 1 8.64804e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95024 | 0.95024 | 0.95024 | 0.0 | 82.85 Neigh | 0.054802 | 0.054802 | 0.054802 | 0.0 | 4.78 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 1.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.1238 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 484694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484694 -521.45332 -521.45332 221.12786 50.803985 -48.785963 661.36554 -521.45332 0 484700 -521.45465 -521.45465 -1169.6413 -1405.1606 -1533.6291 -570.13438 -521.45465 0 484800 -521.45518 -521.45518 1.6908485 2.1216933 2.3220538 0.6287984 -521.45518 0 484900 -521.45519 -521.45519 -0.230643 -0.019169175 -0.46610306 -0.20665676 -521.45519 0 485000 -521.45519 -521.45519 -0.23802812 -0.42451542 -0.064614803 -0.22495414 -521.45519 0 485100 -521.45519 -521.45519 0.00093459242 0.0006749992 -0.006819981 0.0089487591 -521.45519 0 485200 -521.45519 -521.45519 7.7403089e-05 0.001236417 0.00026557099 -0.0012697787 -521.45519 0 485300 -521.45519 -521.45519 6.3985913e-05 2.0393509e-05 8.1853893e-05 8.9710338e-05 -521.45519 0 485372 -521.45519 -521.45519 2.6096372e-06 9.7402654e-07 -3.9210876e-06 1.0775973e-05 -521.45519 0 Loop time of 0.757652 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.453322265 -521.455187669 -521.455187669 Force two-norm initial, final = 0.53071 1.13539e-08 Force max component initial, final = 0.494076 8.04956e-09 Final line search alpha, max atom move = 1 8.04956e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63748 | 0.63748 | 0.63748 | 0.0 | 84.14 Neigh | 0.033925 | 0.033925 | 0.033925 | 0.0 | 4.48 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 2.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06338 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 485372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485372 -521.43444 -521.43444 324.27231 202.43689 -22.285838 792.66589 -521.43444 0 485400 -521.43647 -521.43647 -102.97125 -67.302934 -82.592108 -159.01871 -521.43647 0 485500 -521.4366 -521.4366 0.63575121 1.1345396 0.5903393 0.18237477 -521.4366 0 485600 -521.4366 -521.4366 0.51006313 1.0184579 0.36685539 0.14487613 -521.4366 0 485700 -521.4366 -521.4366 0.89546466 -0.13315914 0.37355865 2.4459945 -521.4366 0 485800 -521.43661 -521.43661 0.69495455 1.553324 0.34757646 0.18396316 -521.43661 0 485900 -521.43661 -521.43661 0.54471852 -0.32410191 0.9181081 1.0401494 -521.43661 0 486000 -521.43661 -521.43661 0.080101812 0.15659582 0.009539025 0.074170595 -521.43661 0 486043 -521.43661 -521.43661 -0.16059265 -0.070103169 -0.10730424 -0.30437054 -521.43661 0 Loop time of 1.19388 on 1 procs for 671 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 = -521.434435544 -521.436605257 -521.436605257 Force two-norm initial, final = 0.64312 0.000263878 Force max component initial, final = 0.592233 0.000227391 Final line search alpha, max atom move = 1 0.000227391 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 85.61 Neigh | 0.034512 | 0.034512 | 0.034512 | 0.0 | 2.89 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 1.89 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.1138 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 486043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486043 -521.40336 -521.40336 418.77601 279.91043 42.762908 933.65471 -521.40336 0 486100 -521.40564 -521.40564 -14.068581 -51.484937 -52.248589 61.527782 -521.40564 0 486200 -521.40568 -521.40568 -2.2625106 -4.8718278 0.16662472 -2.0823288 -521.40568 0 486300 -521.40568 -521.40568 0.04887106 0.0087785399 0.037119425 0.10071521 -521.40568 0 486400 -521.40568 -521.40568 -0.095097505 -0.25710247 -1.6843869 1.6561968 -521.40568 0 486500 -521.40568 -521.40568 0.027571638 0.00051609291 -0.1234122 0.20561102 -521.40568 0 486531 -521.40568 -521.40568 -0.016940296 -0.017294069 -0.021064113 -0.012462706 -521.40568 0 Loop time of 0.66467 on 1 procs for 488 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.403357523 -521.405682052 -521.405682052 Force two-norm initial, final = 0.755472 2.25705e-05 Force max component initial, final = 0.697671 1.57441e-05 Final line search alpha, max atom move = 1 1.57441e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5486 | 0.5486 | 0.5486 | 0.0 | 82.54 Neigh | 0.033167 | 0.033167 | 0.033167 | 0.0 | 4.99 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.72 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.06419 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 486531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486531 -521.36442 -521.36442 508.54224 347.90504 135.99877 1041.7229 -521.36442 0 486600 -521.36669 -521.36669 -12.749816 -46.149203 -24.237312 32.137069 -521.36669 0 486700 -521.36674 -521.36674 -0.62878977 -0.61460618 -0.6069969 -0.66476622 -521.36674 0 486800 -521.36674 -521.36674 0.046107137 -0.15655837 -0.14690398 0.44178376 -521.36674 0 486900 -521.36674 -521.36674 -0.010019564 -0.01116828 0.001399255 -0.020289667 -521.36674 0 487000 -521.36674 -521.36674 0.0015676037 0.0013732536 0.0017754536 0.0015541039 -521.36674 0 487063 -521.36674 -521.36674 -0.0011837694 -0.0011215558 -0.0012339655 -0.0011957868 -521.36674 0 Loop time of 0.755457 on 1 procs for 532 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 = -521.364424442 -521.366737728 -521.366737728 Force two-norm initial, final = 0.847792 1.53655e-06 Force max component initial, final = 0.778557 9.22492e-07 Final line search alpha, max atom move = 1 9.22492e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62345 | 0.62345 | 0.62345 | 0.0 | 82.53 Neigh | 0.041056 | 0.041056 | 0.041056 | 0.0 | 5.43 Comm | 0.032497 | 0.032497 | 0.032497 | 0.0 | 4.30 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.05773 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 487063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487063 -521.32354 -521.32354 554.43303 415.26842 228.15156 1019.8791 -521.32354 0 487100 -521.32538 -521.32538 -175.21631 -104.16172 -92.902187 -328.58501 -521.32538 0 487200 -521.3255 -521.3255 -1.5808496 -1.2926803 -1.3383636 -2.1115049 -521.3255 0 487300 -521.3255 -521.3255 0.031871917 1.4463529 -0.76001959 -0.59071759 -521.3255 0 487400 -521.3255 -521.3255 -0.71240764 -0.53420447 -0.5995878 -1.0034307 -521.3255 0 487500 -521.3255 -521.3255 0.061877419 0.05520511 -0.076334324 0.20676147 -521.3255 0 487600 -521.3255 -521.3255 0.0063870634 0.00048473244 0.0049458281 0.01373063 -521.3255 0 487676 -521.3255 -521.3255 0.0028937878 -0.0025784262 0.019879928 -0.0086201388 -521.3255 0 Loop time of 0.862497 on 1 procs for 613 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 = -521.323541328 -521.325498634 -521.325498634 Force two-norm initial, final = 0.856199 1.82275e-05 Force max component initial, final = 0.762384 1.48648e-05 Final line search alpha, max atom move = 1 1.48648e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70775 | 0.70775 | 0.70775 | 0.0 | 82.06 Neigh | 0.054457 | 0.054457 | 0.054457 | 0.0 | 6.31 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.08 Other | | 0.07638 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 487676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487676 -521.28568 -521.28568 494.23266 402.63743 254.95218 825.10837 -521.28568 0 487700 -521.28677 -521.28677 -269.13133 -319.03228 -338.68652 -149.67519 -521.28677 0 487800 -521.28691 -521.28691 10.521135 4.8866381 17.053156 9.6236115 -521.28691 0 487900 -521.28691 -521.28691 1.9128311 1.5226156 2.4838521 1.7320255 -521.28691 0 488000 -521.28691 -521.28691 -0.11671782 0.040328336 -0.25518589 -0.13529591 -521.28691 0 488100 -521.28691 -521.28691 -0.073264652 -0.069598765 -0.077846923 -0.072348269 -521.28691 0 488198 -521.28691 -521.28691 1.1942371e-07 -8.6950595e-07 1.0060432e-06 2.2173387e-07 -521.28691 0 Loop time of 1.00033 on 1 procs for 522 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 = -521.285683346 -521.28691212 -521.28691212 Force two-norm initial, final = 0.723063 4.57506e-09 Force max component initial, final = 0.61692 1.07651e-09 Final line search alpha, max atom move = 1 1.07651e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76544 | 0.76544 | 0.76544 | 0.0 | 76.52 Neigh | 0.12918 | 0.12918 | 0.12918 | 0.0 | 12.91 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 2.09 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.06 Other | | 0.08408 | | | 8.41 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 = 102 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 : 488198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488198 -521.25365 -521.25365 330.27918 272.67997 175.49668 542.66089 -521.25365 0 488200 -521.25368 -521.25368 -46.97292 -38.490484 -19.85451 -82.573766 -521.25368 0 488300 -521.25414 -521.25414 -2.7223124 -8.4356894 -7.0698856 7.3386378 -521.25414 0 488400 -521.25414 -521.25414 0.045945504 -0.089018263 0.12957705 0.097277722 -521.25414 0 488500 -521.25414 -521.25414 0.0021413139 0.01097202 -0.00218956 -0.0023585185 -521.25414 0 488600 -521.25414 -521.25414 6.0746518e-08 2.0567042e-08 4.7314392e-08 1.1435812e-07 -521.25414 0 488683 -521.25414 -521.25414 1.2264721e-08 1.3642645e-08 1.2626256e-08 1.0525263e-08 -521.25414 0 Loop time of 0.610571 on 1 procs for 485 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 = -521.253653105 -521.25414125 -521.25414125 Force two-norm initial, final = 0.478389 1.78178e-11 Force max component initial, final = 0.405814 1.02032e-11 Final line search alpha, max atom move = 1 1.02032e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52077 | 0.52077 | 0.52077 | 0.0 | 85.29 Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 3.46 Comm | 0.016977 | 0.016977 | 0.016977 | 0.0 | 2.78 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.05112 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 488683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488683 -521.22906 -521.22906 147.1274 104.84937 23.308692 313.22413 -521.22906 0 488700 -521.22914 -521.22914 -74.178648 -60.107477 -54.576673 -107.85179 -521.22914 0 488800 -521.22916 -521.22916 0.64104211 1.2191153 1.0595122 -0.35550125 -521.22916 0 488900 -521.22916 -521.22916 0.17692301 -0.15588494 0.60387902 0.082774942 -521.22916 0 489000 -521.22916 -521.22916 0.53974313 0.90687923 0.28540843 0.42694172 -521.22916 0 489100 -521.22916 -521.22916 0.041890093 0.063646502 0.031976139 0.030047637 -521.22916 0 489200 -521.22916 -521.22916 0.00016207732 -0.00040395031 0.00063760344 0.00025257885 -521.22916 0 489300 -521.22916 -521.22916 0.00057347062 0.00037333699 0.00063564776 0.00071142712 -521.22916 0 489400 -521.22916 -521.22916 1.0247132e-05 -4.9128326e-05 4.6879643e-05 3.2990078e-05 -521.22916 0 489473 -521.22916 -521.22916 -4.9432629e-09 7.5634807e-09 -7.9379923e-09 -1.4455277e-08 -521.22916 0 Loop time of 1.22023 on 1 procs for 790 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 = -521.229056886 -521.229160501 -521.229160501 Force two-norm initial, final = 0.249312 1.60306e-11 Force max component initial, final = 0.234266 1.08111e-11 Final line search alpha, max atom move = 1 1.08111e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 87.08 Neigh | 0.039007 | 0.039007 | 0.039007 | 0.0 | 3.20 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 2.09 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.09221 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 489473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489473 -521.21348 -521.21348 39.179972 26.728181 -111.89338 202.70511 -521.21348 0 489500 -521.21355 -521.21355 -1.5534741 -0.50741127 -0.46083062 -3.6921805 -521.21355 0 489600 -521.21355 -521.21355 0.088623092 -0.3852351 0.77611393 -0.12500956 -521.21355 0 489700 -521.21355 -521.21355 0.095313285 0.12879639 0.13828981 0.018853653 -521.21355 0 489800 -521.21355 -521.21355 0.053759703 0.2112622 -0.050535878 0.00055278391 -521.21355 0 489900 -521.21355 -521.21355 5.7533267e-06 4.2352484e-05 0.00026869143 -0.00029378393 -521.21355 0 490000 -521.21355 -521.21355 1.7733461e-07 2.4616266e-07 6.6712404e-07 -3.8128287e-07 -521.21355 0 490074 -521.21355 -521.21355 2.6727099e-09 -5.3337741e-09 1.4581347e-08 -1.2294429e-09 -521.21355 0 Loop time of 1.05159 on 1 procs for 601 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 = -521.213475463 -521.213550637 -521.213550637 Force two-norm initial, final = 0.178795 1.39909e-11 Force max component initial, final = 0.151615 1.09069e-11 Final line search alpha, max atom move = 1 1.09069e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9067 | 0.9067 | 0.9067 | 0.0 | 86.22 Neigh | 0.015871 | 0.015871 | 0.015871 | 0.0 | 1.51 Comm | 0.045022 | 0.045022 | 0.045022 | 0.0 | 4.28 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.08319 | | | 7.91 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: 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 = 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 : 490074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490074 -521.20773 -521.20773 25.469207 74.074558 -158.85193 161.18499 -521.20773 0 490100 -521.20793 -521.20793 -0.74484569 0.52721441 0.327393 -3.0891445 -521.20793 0 490200 -521.20793 -521.20793 -0.88971487 -1.1305222 -0.95985244 -0.57876995 -521.20793 0 490291 -521.20793 -521.20793 0.16018195 0.05770775 0.17582734 0.24701077 -521.20793 0 Loop time of 0.521589 on 1 procs for 217 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 = -521.207728155 -521.20792866 -521.20792866 Force two-norm initial, final = 0.190953 0.000251231 Force max component initial, final = 0.120561 0.000184745 Final line search alpha, max atom move = 1 0.000184745 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39863 | 0.39863 | 0.39863 | 0.0 | 76.43 Neigh | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.50 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.82 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.05 Other | | 0.08447 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 490291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490291 -521.21053 -521.21053 38.734181 149.29831 -116.20923 83.113466 -521.21053 0 490300 -521.21089 -521.21089 -2.054145 20.644848 41.49845 -68.305733 -521.21089 0 490400 -521.21092 -521.21092 2.5156737 2.2003287 5.0899758 0.2567165 -521.21092 0 490500 -521.21092 -521.21092 -0.0039850667 -0.022668522 0.0071104617 0.0036028606 -521.21092 0 490600 -521.21092 -521.21092 -5.9327249e-05 -6.352036e-05 -3.6542392e-05 -7.7918995e-05 -521.21092 0 490700 -521.21092 -521.21092 2.327063e-07 -2.7490627e-07 -2.0993797e-07 1.1829631e-06 -521.21092 0 490719 -521.21092 -521.21092 -3.7980003e-07 -3.8598118e-07 -3.2860503e-07 -4.2481386e-07 -521.21092 0 Loop time of 0.698212 on 1 procs for 428 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 = -521.210533133 -521.21092022 -521.21092022 Force two-norm initial, final = 0.17971 4.96953e-10 Force max component initial, final = 0.111668 3.17735e-10 Final line search alpha, max atom move = 1 3.17735e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60087 | 0.60087 | 0.60087 | 0.0 | 86.06 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.58 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 2.32 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.06247 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 490719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490719 -521.21874 -521.21874 -0.70516133 131.61036 -42.310003 -91.415839 -521.21874 0 490800 -521.21946 -521.21946 2.8159734 -1.370554 5.0289131 4.7895612 -521.21946 0 490900 -521.21947 -521.21947 -4.9999377 6.1563163 -12.922648 -8.233481 -521.21947 0 491000 -521.21947 -521.21947 -0.54887782 -0.26715472 -1.1698494 -0.20962938 -521.21947 0 491100 -521.21947 -521.21947 -0.12324432 0.2683474 -0.32515943 -0.31292095 -521.21947 0 491200 -521.21947 -521.21947 -0.17464148 -0.12497847 -0.1940995 -0.20484648 -521.21947 0 491300 -521.21947 -521.21947 -0.062737021 -0.13455395 -0.035479991 -0.01817712 -521.21947 0 491400 -521.21947 -521.21947 -0.056379303 -0.12673515 -0.03278443 -0.0096183276 -521.21947 0 491500 -521.21947 -521.21947 0.0019977642 0.00082619138 0.0036434172 0.0015236839 -521.21947 0 491600 -521.21947 -521.21947 -2.7996462e-06 -1.1554275e-06 -3.8254878e-06 -3.4180232e-06 -521.21947 0 491700 -521.21947 -521.21947 -2.4779216e-07 -3.2524039e-07 -2.5559237e-07 -1.6254371e-07 -521.21947 0 491763 -521.21947 -521.21947 -1.0059669e-08 -1.3297414e-08 3.9467755e-09 -2.082837e-08 -521.21947 0 Loop time of 1.59295 on 1 procs for 1044 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 = -521.218737156 -521.219468601 -521.219468601 Force two-norm initial, final = 0.167853 1.93224e-11 Force max component initial, final = 0.0984356 1.55785e-11 Final line search alpha, max atom move = 1 1.55785e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3316 | 1.3316 | 1.3316 | 0.0 | 83.59 Neigh | 0.060335 | 0.060335 | 0.060335 | 0.0 | 3.79 Comm | 0.056654 | 0.056654 | 0.056654 | 0.0 | 3.56 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.08 Other | | 0.1429 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 72 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 : 491763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491763 -521.22904 -521.22904 -95.21549 25.444637 12.629847 -323.72095 -521.22904 0 491800 -521.2303 -521.2303 -6.0785401 6.8397559 -18.54616 -6.5292165 -521.2303 0 491900 -521.23036 -521.23036 -1.6325332 -6.9901178 19.958552 -17.866034 -521.23036 0 492000 -521.23036 -521.23036 0.31043925 0.28072976 0.36644074 0.28414726 -521.23036 0 492100 -521.23036 -521.23036 0.020268392 -0.17208501 -0.17794856 0.41083874 -521.23036 0 492200 -521.23036 -521.23036 -6.3547075e-05 9.8028749e-05 -0.0002994962 1.0826225e-05 -521.23036 0 492300 -521.23036 -521.23036 -3.7561944e-07 -2.5891788e-07 -5.7051863e-07 -2.9742182e-07 -521.23036 0 492376 -521.23036 -521.23036 1.9697514e-09 -2.6634128e-08 1.1947776e-08 2.0595606e-08 -521.23036 0 Loop time of 1.05588 on 1 procs for 613 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 = -521.229044629 -521.230361427 -521.230361427 Force two-norm initial, final = 0.27786 3.1318e-11 Force max component initial, final = 0.242103 1.99156e-11 Final line search alpha, max atom move = 1 1.99156e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92099 | 0.92099 | 0.92099 | 0.0 | 87.22 Neigh | 0.033876 | 0.033876 | 0.033876 | 0.0 | 3.21 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 2.33 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.08 Other | | 0.07551 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 53 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 : 492376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492376 -521.23972 -521.23972 -163.98188 -29.208105 52.569761 -515.30731 -521.23972 0 492400 -521.24135 -521.24135 -22.312024 -22.299469 -20.041261 -24.59534 -521.24135 0 492500 -521.24161 -521.24161 0.52696213 -0.22910035 0.81296108 0.99702565 -521.24161 0 492600 -521.24161 -521.24161 0.3738618 0.41101632 0.42463224 0.28593685 -521.24161 0 492669 -521.24161 -521.24161 -0.047425983 -0.046633053 -0.047772127 -0.047872768 -521.24161 0 Loop time of 0.423382 on 1 procs for 293 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.239721902 -521.241609725 -521.241609725 Force two-norm initial, final = 0.415358 6.95653e-05 Force max component initial, final = 0.385331 3.58008e-05 Final line search alpha, max atom move = 1 3.58008e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32291 | 0.32291 | 0.32291 | 0.0 | 76.27 Neigh | 0.050519 | 0.050519 | 0.050519 | 0.0 | 11.93 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 3.30 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.08 Other | | 0.03555 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 492669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492669 -521.25038 -521.25038 -147.7256 52.945629 88.75071 -584.87315 -521.25038 0 492700 -521.25217 -521.25217 21.994142 -33.735469 101.55142 -1.8335257 -521.25217 0 492800 -521.25236 -521.25236 -1.9312455 -4.0434013 -0.22604711 -1.524288 -521.25236 0 492900 -521.25236 -521.25236 -2.939115 -2.510139 -2.3372112 -3.9699948 -521.25236 0 493000 -521.25236 -521.25236 -1.4487747 -1.8778771 -1.6207385 -0.84770842 -521.25236 0 493100 -521.25236 -521.25236 0.8385933 0.63881925 0.16461451 1.7123461 -521.25236 0 493200 -521.25236 -521.25236 0.83383189 1.0955505 0.9019728 0.50397241 -521.25236 0 493300 -521.25236 -521.25236 0.18303813 0.59166805 0.007394102 -0.049947758 -521.25236 0 493400 -521.25236 -521.25236 -0.0013016291 -0.011267458 0.0040244868 0.0033380841 -521.25236 0 493500 -521.25236 -521.25236 0.0017233193 0.0020356906 0.0014995777 0.0016346896 -521.25236 0 493600 -521.25236 -521.25236 -2.7349124e-07 -3.0470987e-06 1.0778542e-05 -8.5519167e-06 -521.25236 0 493688 -521.25236 -521.25236 2.0895159e-10 -9.2091623e-09 5.4341593e-09 4.4018578e-09 -521.25236 0 Loop time of 1.49338 on 1 procs for 1019 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 = -521.250381706 -521.252362988 -521.252362988 Force two-norm initial, final = 0.467425 2.07563e-11 Force max component initial, final = 0.437265 6.88313e-12 Final line search alpha, max atom move = 1 6.88313e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 84.78 Neigh | 0.030811 | 0.030811 | 0.030811 | 0.0 | 2.06 Comm | 0.061507 | 0.061507 | 0.061507 | 0.0 | 4.12 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.08 Other | | 0.1336 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 493688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493688 -521.26043 -521.26043 -62.370249 212.95833 111.11075 -511.17983 -521.26043 0 493700 -521.26145 -521.26145 -177.00944 -227.23848 -192.07097 -111.71888 -521.26145 0 493800 -521.26189 -521.26189 0.56211605 -2.2613154 3.544948 0.40271559 -521.26189 0 493900 -521.2619 -521.2619 -0.93058204 0.081947018 -0.73189073 -2.1418024 -521.2619 0 494000 -521.2619 -521.2619 0.11494283 0.13918864 0.11019214 0.095447708 -521.2619 0 494100 -521.2619 -521.2619 -0.00012772042 -0.00012411306 -0.00015646351 -0.0001025847 -521.2619 0 494200 -521.2619 -521.2619 -5.7017378e-08 -3.7516773e-08 -6.7322967e-08 -6.6212393e-08 -521.2619 0 494248 -521.2619 -521.2619 7.5499251e-10 2.4964319e-08 -8.9942187e-09 -1.3705123e-08 -521.2619 0 Loop time of 0.825443 on 1 procs for 560 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 = -521.260428401 -521.261902518 -521.261902518 Force two-norm initial, final = 0.440319 3.77502e-11 Force max component initial, final = 0.382093 1.86553e-11 Final line search alpha, max atom move = 1 1.86553e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65577 | 0.65577 | 0.65577 | 0.0 | 79.44 Neigh | 0.053863 | 0.053863 | 0.053863 | 0.0 | 6.53 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 4.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.07937 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 494248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494248 -521.26875 -521.26875 26.210112 332.51076 107.3214 -361.20182 -521.26875 0 494300 -521.26945 -521.26945 -14.849927 17.916378 0.30198963 -62.768148 -521.26945 0 494400 -521.26949 -521.26949 -1.5345892 -0.1625427 -5.5850707 1.1438457 -521.26949 0 494500 -521.26949 -521.26949 0.8406461 0.15224815 0.44895915 1.920731 -521.26949 0 494600 -521.26949 -521.26949 0.024043689 -0.16886381 0.20004102 0.040953855 -521.26949 0 494700 -521.26949 -521.26949 -0.18158236 -0.22975845 -0.18744574 -0.12754287 -521.26949 0 494800 -521.26949 -521.26949 0.00016955759 -0.0021185781 -0.0030491985 0.0056764494 -521.26949 0 494900 -521.26949 -521.26949 0.014192297 0.020858588 -0.0012305994 0.022948903 -521.26949 0 495000 -521.26949 -521.26949 -3.1422922e-05 -5.8687723e-05 -2.7653586e-05 -7.9274582e-06 -521.26949 0 495100 -521.26949 -521.26949 8.4534985e-07 8.9263542e-07 7.2986723e-07 9.1354691e-07 -521.26949 0 495128 -521.26949 -521.26949 1.4266084e-09 -3.1712922e-08 2.7094354e-08 8.8983931e-09 -521.26949 0 Loop time of 1.25686 on 1 procs for 880 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 = -521.268748353 -521.269488064 -521.269488064 Force two-norm initial, final = 0.385824 5.30786e-11 Force max component initial, final = 0.269946 2.36959e-11 Final line search alpha, max atom move = 1 2.36959e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 82.75 Neigh | 0.043776 | 0.043776 | 0.043776 | 0.0 | 3.48 Comm | 0.033387 | 0.033387 | 0.033387 | 0.0 | 2.66 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.09 Other | | 0.1383 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 495128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495128 -521.27548 -521.27548 61.855848 319.62948 78.531107 -212.59304 -521.27548 0 495200 -521.27568 -521.27568 -5.2383548 0.60644992 -22.778236 6.4567219 -521.27568 0 495300 -521.27568 -521.27568 0.015538372 -0.50468473 0.29902068 0.25227916 -521.27568 0 495400 -521.27568 -521.27568 -0.00056195742 -0.00062447007 -0.00047706744 -0.00058433474 -521.27568 0 495500 -521.27568 -521.27568 -2.1896721e-07 -2.3734498e-07 7.3096517e-07 -1.1505218e-06 -521.27568 0 495524 -521.27568 -521.27568 2.7372999e-08 -5.485493e-08 -3.1483428e-08 1.6845736e-07 -521.27568 0 Loop time of 0.761686 on 1 procs for 396 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 = -521.275484388 -521.275678256 -521.275678256 Force two-norm initial, final = 0.295787 1.52204e-10 Force max component initial, final = 0.238855 1.25899e-10 Final line search alpha, max atom move = 1 1.25899e-10 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66891 | 0.66891 | 0.66891 | 0.0 | 87.82 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.43 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 1.91 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.05917 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 495524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495524 -521.28294 -521.28294 18.770239 91.795998 46.470132 -81.955413 -521.28294 0 495600 -521.28296 -521.28296 -0.52341874 -1.270263 -0.21032306 -0.08967014 -521.28296 0 495700 -521.28296 -521.28296 -0.8184098 -1.4836492 -0.80567865 -0.16590156 -521.28296 0 495800 -521.28296 -521.28296 -0.69274235 -0.62764354 -0.4374164 -1.0131671 -521.28296 0 495900 -521.28296 -521.28296 0.18681002 0.094156608 0.11772478 0.34854866 -521.28296 0 496000 -521.28296 -521.28296 0.18425749 0.0452294 0.006620635 0.50092242 -521.28296 0 496100 -521.28296 -521.28296 0.0099298898 0.012501632 0.01082593 0.0064621077 -521.28296 0 496200 -521.28296 -521.28296 0.0033931918 0.0038554903 0.0052039263 0.0011201587 -521.28296 0 496300 -521.28296 -521.28296 3.8035269e-07 -6.7167642e-06 3.6977271e-06 4.1600952e-06 -521.28296 0 496373 -521.28296 -521.28296 3.9947483e-09 2.3872082e-08 -1.2882039e-08 9.942023e-10 -521.28296 0 Loop time of 1.47552 on 1 procs for 849 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.282939174 -521.282960436 -521.282960436 Force two-norm initial, final = 0.100178 2.30912e-11 Force max component initial, final = 0.0685955 1.78382e-11 Final line search alpha, max atom move = 1 1.78382e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3348 | 1.3348 | 1.3348 | 0.0 | 90.46 Neigh | 0.023746 | 0.023746 | 0.023746 | 0.0 | 1.61 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 1.72 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.0906 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 496373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496373 -521.2927 -521.2927 -43.3567 -248.74028 36.257674 82.412505 -521.2927 0 496400 -521.29295 -521.29295 -20.82649 -30.08278 0.083192549 -32.479884 -521.29295 0 496500 -521.29296 -521.29296 -0.19472569 -0.3013372 -0.44266987 0.15982998 -521.29296 0 496600 -521.29296 -521.29296 -0.018428527 -0.27125646 0.017869376 0.1981015 -521.29296 0 496700 -521.29296 -521.29296 -0.29853139 -0.15807278 -0.032205444 -0.70531595 -521.29296 0 496794 -521.29296 -521.29296 -0.0011403611 -0.0031854013 -0.0043697548 0.0041340727 -521.29296 0 Loop time of 0.556444 on 1 procs for 421 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 = -521.292698932 -521.292958762 -521.292958762 Force two-norm initial, final = 0.208627 6.58684e-06 Force max component initial, final = 0.185874 3.26535e-06 Final line search alpha, max atom move = 1 3.26535e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46843 | 0.46843 | 0.46843 | 0.0 | 84.18 Neigh | 0.013034 | 0.013034 | 0.013034 | 0.0 | 2.34 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 2.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.0612 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 496794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496794 -521.30273 -521.30273 1.9675861 -386.54258 53.2005 339.24483 -521.30273 0 496800 -521.30351 -521.30351 -39.279235 -27.68133 -58.056903 -32.099473 -521.30351 0 496900 -521.30374 -521.30374 1.403647 2.0312009 2.7340588 -0.55431876 -521.30374 0 497000 -521.30374 -521.30374 -1.5003736 -2.7901964 -1.8447546 0.13383012 -521.30374 0 497100 -521.30374 -521.30374 -1.2198848 -2.1084871 -1.1217311 -0.42943628 -521.30374 0 497200 -521.30374 -521.30374 -0.0086050413 -0.013972229 -0.045851541 0.034008646 -521.30374 0 497300 -521.30374 -521.30374 -0.0014160187 -0.0015380666 -0.0012979167 -0.0014120727 -521.30374 0 497400 -521.30374 -521.30374 6.0376425e-06 7.2413166e-06 5.1336147e-06 5.7379963e-06 -521.30374 0 497500 -521.30374 -521.30374 -3.2067934e-08 5.1372194e-09 -1.6101856e-08 -8.5239166e-08 -521.30374 0 497600 -521.30374 -521.30374 -2.0200862e-07 -1.3422038e-07 -2.5213256e-07 -2.1967291e-07 -521.30374 0 497658 -521.30374 -521.30374 -7.7748523e-08 -1.3651274e-07 -6.1952804e-08 -3.4780021e-08 -521.30374 0 Loop time of 0.981738 on 1 procs for 864 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 = -521.302726906 -521.303740424 -521.303740424 Force two-norm initial, final = 0.406548 1.15182e-10 Force max component initial, final = 0.288858 1.02036e-10 Final line search alpha, max atom move = 1 1.02036e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83043 | 0.83043 | 0.83043 | 0.0 | 84.59 Neigh | 0.033137 | 0.033137 | 0.033137 | 0.0 | 3.38 Comm | 0.041131 | 0.041131 | 0.041131 | 0.0 | 4.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.07603 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 497658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497658 -521.3083 -521.3083 156.76843 -237.81258 72.687347 635.43051 -521.3083 0 497700 -521.31047 -521.31047 -7.1815791 -2.664857 -9.8229333 -9.0569469 -521.31047 0 497800 -521.31051 -521.31051 1.0200383 0.40439877 0.37072735 2.2849886 -521.31051 0 497900 -521.31051 -521.31051 -0.13940613 -0.20437101 -0.04366258 -0.17018479 -521.31051 0 498000 -521.31051 -521.31051 -0.25705305 -0.22092777 -0.42932495 -0.12090642 -521.31051 0 498100 -521.31051 -521.31051 0.0049443225 0.0018567569 0.017915415 -0.0049392045 -521.31051 0 498200 -521.31051 -521.31051 0.0051185773 0.004976961 0.006726982 0.003651789 -521.31051 0 498300 -521.31051 -521.31051 7.3243197e-05 -1.3209808e-05 8.984007e-05 0.00014309933 -521.31051 0 498400 -521.31051 -521.31051 1.1893794e-07 1.4633309e-07 9.2311964e-08 1.1816878e-07 -521.31051 0 498452 -521.31051 -521.31051 3.1000854e-08 8.1422143e-09 4.1109835e-08 4.3750514e-08 -521.31051 0 Loop time of 1.44825 on 1 procs for 794 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 = -521.308298978 -521.310510294 -521.310510294 Force two-norm initial, final = 0.543619 5.44122e-11 Force max component initial, final = 0.474885 3.26931e-11 Final line search alpha, max atom move = 1 3.26931e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 83.42 Neigh | 0.061163 | 0.061163 | 0.061163 | 0.0 | 4.22 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 2.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1375 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 498452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498452 -521.30629 -521.30629 288.54927 -47.407875 73.808404 839.24728 -521.30629 0 498500 -521.30951 -521.30951 11.452122 17.228519 10.136327 6.9915195 -521.30951 0 498600 -521.30956 -521.30956 15.99143 18.081058 18.508994 11.384238 -521.30956 0 498700 -521.30956 -521.30956 0.42243133 0.44301139 0.57059611 0.25368649 -521.30956 0 498800 -521.30956 -521.30956 -0.00071679555 0.0010909078 -0.0053637676 0.0021224731 -521.30956 0 498900 -521.30956 -521.30956 -2.833222e-08 -2.6024872e-07 -1.4928553e-07 3.2453759e-07 -521.30956 0 498914 -521.30956 -521.30956 -1.3795859e-07 -1.6351379e-07 -1.2239512e-07 -1.2796686e-07 -521.30956 0 Loop time of 0.486888 on 1 procs for 462 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 = -521.306291017 -521.3095575 -521.3095575 Force two-norm initial, final = 0.672432 1.93086e-10 Force max component initial, final = 0.627294 1.22251e-10 Final line search alpha, max atom move = 1 1.22251e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40229 | 0.40229 | 0.40229 | 0.0 | 82.63 Neigh | 0.029247 | 0.029247 | 0.029247 | 0.0 | 6.01 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.10 Other | | 0.03989 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 498914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498914 -521.29702 -521.29702 283.49719 -66.563783 48.144992 868.91037 -521.29702 0 499000 -521.30053 -521.30053 6.6909327 70.982758 -44.243407 -6.6665529 -521.30053 0 499100 -521.30053 -521.30053 0.033124673 0.28854374 -0.10881095 -0.080358776 -521.30053 0 499200 -521.30053 -521.30053 0.017789031 0.014504168 -0.06137348 0.10023641 -521.30053 0 499300 -521.30053 -521.30053 -0.0040294082 -0.019684252 -0.0070863584 0.014682386 -521.30053 0 499400 -521.30053 -521.30053 -1.0047633e-07 -1.6755898e-08 -2.6235643e-07 -2.2316655e-08 -521.30053 0 499442 -521.30053 -521.30053 4.7121402e-08 5.8903506e-08 4.502955e-08 3.743115e-08 -521.30053 0 Loop time of 0.563935 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.297021252 -521.300529442 -521.300529442 Force two-norm initial, final = 0.697616 7.09896e-11 Force max component initial, final = 0.649584 4.4047e-11 Final line search alpha, max atom move = 1 4.4047e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47212 | 0.47212 | 0.47212 | 0.0 | 83.72 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 4.78 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 3.00 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04734 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499442 -521.27375 -521.27375 225.53829 288.94812 -125.34112 513.00786 -521.27375 0 499500 -521.27457 -521.27457 -21.288581 -24.067359 -17.760554 -22.037831 -521.27457 0 499600 -521.27458 -521.27458 1.0034294 0.79800093 1.0265657 1.1857217 -521.27458 0 499700 -521.27458 -521.27458 -0.00084019619 -0.0012932889 -0.0098769844 0.0086496848 -521.27458 0 499800 -521.27458 -521.27458 -4.8687494e-06 -4.8280712e-05 5.6820577e-07 3.3106258e-05 -521.27458 0 499900 -521.27458 -521.27458 7.8813898e-09 1.0659472e-09 1.5361702e-08 7.2165201e-09 -521.27458 0 499911 -521.27458 -521.27458 -2.7241001e-09 3.811693e-09 -9.0726102e-09 -2.911383e-09 -521.27458 0 Loop time of 0.569833 on 1 procs for 469 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 = -521.273749665 -521.274577803 -521.274577803 Force two-norm initial, final = 0.463416 1.10341e-11 Force max component initial, final = 0.383586 6.78508e-12 Final line search alpha, max atom move = 1 6.78508e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49115 | 0.49115 | 0.49115 | 0.0 | 86.19 Neigh | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.37 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 2.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.04382 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 499911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499911 -521.25254 -521.25254 208.85708 -178.71747 -6.4599875 811.74871 -521.25254 0 500000 -521.25586 -521.25586 -33.292977 7.9211619 -23.49138 -84.308712 -521.25586 0 500100 -521.25588 -521.25588 -3.5103948 -0.65143885 -4.8064452 -5.0733005 -521.25588 0 500200 -521.25588 -521.25588 -0.33354803 -0.74139956 0.090884043 -0.35012857 -521.25588 0 500300 -521.25588 -521.25588 -0.023136953 -0.022221829 -0.0036991174 -0.043489913 -521.25588 0 500400 -521.25588 -521.25588 -0.082438947 -0.070849379 -0.089571107 -0.086896354 -521.25588 0 500500 -521.25588 -521.25588 -0.054934967 -0.071329845 -0.043633444 -0.049841612 -521.25588 0 500600 -521.25588 -521.25588 -0.0084105835 -0.0056776729 -0.0097949082 -0.0097591694 -521.25588 0 500700 -521.25588 -521.25588 -2.3490869e-07 -6.5017086e-06 1.3535617e-05 -7.7386346e-06 -521.25588 0 500772 -521.25588 -521.25588 3.062385e-08 2.8097803e-08 -6.1159141e-08 1.2493289e-07 -521.25588 0 Loop time of 1.06258 on 1 procs for 861 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 = -521.252543925 -521.25588287 -521.25588287 Force two-norm initial, final = 0.668307 1.10956e-10 Force max component initial, final = 0.60703 9.34164e-11 Final line search alpha, max atom move = 1 9.34164e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86743 | 0.86743 | 0.86743 | 0.0 | 81.64 Neigh | 0.050725 | 0.050725 | 0.050725 | 0.0 | 4.77 Comm | 0.04083 | 0.04083 | 0.04083 | 0.0 | 3.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.1026 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500772 -521.2304 -521.2304 60.575782 -355.7349 -52.266184 589.72843 -521.2304 0 500800 -521.23266 -521.23266 21.380088 43.876307 -15.371724 35.635682 -521.23266 0 500900 -521.23279 -521.23279 -3.9900186 -31.407493 7.3102484 12.127189 -521.23279 0 501000 -521.23279 -521.23279 0.0014132449 -0.010550262 0.010876352 0.0039136437 -521.23279 0 501100 -521.23279 -521.23279 7.3189209e-05 -0.0010844015 0.00012716277 0.0011768063 -521.23279 0 501200 -521.23279 -521.23279 -9.4642133e-08 -5.0256814e-06 6.6178828e-06 -1.8761278e-06 -521.23279 0 501262 -521.23279 -521.23279 6.8476393e-09 6.5555417e-09 3.8544804e-09 1.0132896e-08 -521.23279 0 Loop time of 0.624274 on 1 procs for 490 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 = -521.230403741 -521.232790836 -521.232790836 Force two-norm initial, final = 0.559682 1.62631e-11 Force max component initial, final = 0.441073 7.57788e-12 Final line search alpha, max atom move = 1 7.57788e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50705 | 0.50705 | 0.50705 | 0.0 | 81.22 Neigh | 0.040476 | 0.040476 | 0.040476 | 0.0 | 6.48 Comm | 0.032806 | 0.032806 | 0.032806 | 0.0 | 5.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.07 Other | | 0.04338 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 501262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501262 -521.20431 -521.20431 -12.745367 -374.85997 -69.307409 405.93128 -521.20431 0 501300 -521.20595 -521.20595 11.193451 27.986392 -11.770104 17.364063 -521.20595 0 501400 -521.20598 -521.20598 -0.028472489 0.077897394 -0.033201454 -0.13011341 -521.20598 0 501500 -521.20598 -521.20598 0.038281921 0.025015939 0.042268217 0.047561608 -521.20598 0 501600 -521.20598 -521.20598 0.0030579529 0.0036786665 0.0019613092 0.0035338831 -521.20598 0 501700 -521.20598 -521.20598 -1.4937607e-05 0.00012293623 1.0846222e-05 -0.00017859527 -521.20598 0 501800 -521.20598 -521.20598 8.7368786e-08 9.1122339e-08 8.4178572e-08 8.6805446e-08 -521.20598 0 501853 -521.20598 -521.20598 1.0000511e-08 -1.8745942e-08 4.8899542e-08 -1.5206791e-10 -521.20598 0 Loop time of 0.646375 on 1 procs for 591 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 = -521.204314122 -521.205980082 -521.205980082 Force two-norm initial, final = 0.456527 4.32106e-11 Force max component initial, final = 0.303639 3.65792e-11 Final line search alpha, max atom move = 1 3.65792e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53568 | 0.53568 | 0.53568 | 0.0 | 82.87 Neigh | 0.023709 | 0.023709 | 0.023709 | 0.0 | 3.67 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 4.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.05485 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 501853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501853 -521.17441 -521.17441 -21.47916 -312.36251 -74.238699 322.16373 -521.17441 0 501900 -521.17558 -521.17558 -5.3475394 -22.052397 -15.167152 21.176931 -521.17558 0 502000 -521.17559 -521.17559 -0.63139472 -3.2462376 0.23224155 1.1198119 -521.17559 0 502100 -521.17559 -521.17559 -0.20709164 -1.2928093 0.52792634 0.14360809 -521.17559 0 502200 -521.17559 -521.17559 -0.087191069 -0.1645896 0.33711964 -0.43410325 -521.17559 0 502300 -521.17559 -521.17559 0.018240291 0.023109453 0.012777279 0.01883414 -521.17559 0 502400 -521.17559 -521.17559 3.6534759e-06 3.9974106e-06 1.5672428e-06 5.3957744e-06 -521.17559 0 502473 -521.17559 -521.17559 -9.1302278e-08 -2.1093061e-07 -1.2071467e-08 -5.0904757e-08 -521.17559 0 Loop time of 0.781665 on 1 procs for 620 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.174410141 -521.175586853 -521.175586853 Force two-norm initial, final = 0.375686 1.74699e-10 Force max component initial, final = 0.240998 1.57811e-10 Final line search alpha, max atom move = 1 1.57811e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64742 | 0.64742 | 0.64742 | 0.0 | 82.83 Neigh | 0.027062 | 0.027062 | 0.027062 | 0.0 | 3.46 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 2.50 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.08693 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 502473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502473 -521.14216 -521.14216 -4.5858161 -268.86462 -86.213114 341.32028 -521.14216 0 502500 -521.14294 -521.14294 -107.4769 -117.03968 -122.33309 -83.057929 -521.14294 0 502600 -521.14298 -521.14298 21.587527 10.55315 34.114691 20.094741 -521.14298 0 502700 -521.14298 -521.14298 0.23533746 0.4309015 0.25181352 0.023297358 -521.14298 0 502800 -521.14298 -521.14298 0.44375992 0.67297719 0.21832403 0.43997854 -521.14298 0 502900 -521.14298 -521.14298 0.0092723741 0.0073466973 0.010321425 0.010149 -521.14298 0 503000 -521.14298 -521.14298 -0.00069992963 -3.3746748e-05 -0.0051491114 0.0030830692 -521.14298 0 503100 -521.14298 -521.14298 -0.00043567972 0.0005569211 -0.0010803294 -0.00078363084 -521.14298 0 503200 -521.14298 -521.14298 -1.3727255e-07 2.394945e-05 3.0810236e-05 -5.5171503e-05 -521.14298 0 503300 -521.14298 -521.14298 1.1812874e-08 2.4628936e-08 1.4470111e-08 -3.6604254e-09 -521.14298 0 503400 -521.14298 -521.14298 8.4627001e-09 6.3968794e-09 6.328106e-09 1.2663115e-08 -521.14298 0 503405 -521.14298 -521.14298 -2.9482137e-08 -3.1059649e-08 -4.5811143e-08 -1.1575618e-08 -521.14298 0 Loop time of 0.95663 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 = -521.142162829 -521.142983944 -521.142983944 Force two-norm initial, final = 0.355373 4.26373e-11 Force max component initial, final = 0.255344 3.42738e-11 Final line search alpha, max atom move = 1 3.42738e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82186 | 0.82186 | 0.82186 | 0.0 | 85.91 Neigh | 0.023856 | 0.023856 | 0.023856 | 0.0 | 2.49 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 2.87 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.10 Other | | 0.08229 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 503405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503405 -521.11101 -521.11101 37.359073 -220.70624 -95.56971 428.35316 -521.11101 0 503500 -521.11159 -521.11159 -1.4859348 -9.2260999 5.8350491 -1.0667536 -521.11159 0 503600 -521.11159 -521.11159 -0.11669866 -0.19459844 0.20433573 -0.35983327 -521.11159 0 503700 -521.11159 -521.11159 -0.18452297 -0.64815247 -0.44004292 0.53462648 -521.11159 0 503800 -521.11159 -521.11159 -0.018699605 -0.024492799 -0.030134459 -0.0014715551 -521.11159 0 503900 -521.11159 -521.11159 -0.00011506117 0.0004252992 -0.00098982838 0.00021934568 -521.11159 0 504000 -521.11159 -521.11159 -3.6303721e-06 -3.0215161e-05 6.2007475e-06 1.3123297e-05 -521.11159 0 504100 -521.11159 -521.11159 -1.8824671e-08 -4.3873235e-08 2.0548638e-09 -1.4655642e-08 -521.11159 0 504200 -521.11159 -521.11159 -8.2652244e-08 -8.3257194e-08 -7.2742344e-08 -9.1957194e-08 -521.11159 0 504291 -521.11159 -521.11159 1.5659126e-08 1.2645197e-08 2.3289887e-08 1.1042294e-08 -521.11159 0 Loop time of 1.59172 on 1 procs for 886 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 = -521.11100508 -521.11158895 -521.11158895 Force two-norm initial, final = 0.379958 2.39632e-11 Force max component initial, final = 0.320472 1.74259e-11 Final line search alpha, max atom move = 1 1.74259e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 82.39 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 1.92 Comm | 0.044842 | 0.044842 | 0.044842 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.06 Other | | 0.2038 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 504291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504291 -521.08575 -521.08575 138.18371 -57.225018 -70.09137 541.86753 -521.08575 0 504300 -521.08604 -521.08604 -34.146718 -29.088209 -31.724057 -41.627888 -521.08604 0 504400 -521.08623 -521.08623 -0.074990251 -4.8442999 2.5078177 2.1115114 -521.08623 0 504500 -521.08623 -521.08623 1.0032558 1.0447772 0.9596979 1.0052924 -521.08623 0 504600 -521.08623 -521.08623 0.0079165605 0.024319618 0.004313921 -0.0048838569 -521.08623 0 504700 -521.08623 -521.08623 0.00095272808 0.00090602904 0.0013085286 0.00064362664 -521.08623 0 504800 -521.08623 -521.08623 3.3099542e-05 3.653609e-05 3.4863371e-05 2.7899166e-05 -521.08623 0 504874 -521.08623 -521.08623 7.5030001e-08 -6.691598e-08 9.9501781e-08 1.925042e-07 -521.08623 0 Loop time of 0.963498 on 1 procs for 583 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 = -521.085747078 -521.086228594 -521.086228594 Force two-norm initial, final = 0.417344 1.81938e-10 Force max component initial, final = 0.405424 1.4402e-10 Final line search alpha, max atom move = 1 1.4402e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78785 | 0.78785 | 0.78785 | 0.0 | 81.77 Neigh | 0.0527 | 0.0527 | 0.0527 | 0.0 | 5.47 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.07 Other | | 0.101 | | | 10.49 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: 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 : 504874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504874 -521.0712 -521.0712 302.20978 267.19837 4.072486 635.35849 -521.0712 0 504900 -521.07161 -521.07161 28.157712 33.58169 22.917881 27.973567 -521.07161 0 505000 -521.07166 -521.07166 -2.5063395 13.226976 -13.52008 -7.2259143 -521.07166 0 505100 -521.07167 -521.07167 -0.61033242 -0.69837171 -0.50205346 -0.63057208 -521.07167 0 505200 -521.07167 -521.07167 -0.4055366 -0.36122054 -0.44440523 -0.41098402 -521.07167 0 505300 -521.07167 -521.07167 -0.34562302 -0.27152171 -0.4126723 -0.35267505 -521.07167 0 505400 -521.07167 -521.07167 0.00095578708 0.00121978 0.00073812193 0.0009094593 -521.07167 0 505500 -521.07167 -521.07167 4.8289447e-05 0.00017427555 0.00027058984 -0.00029999705 -521.07167 0 505600 -521.07167 -521.07167 5.6982244e-06 1.8486135e-05 -3.8440416e-06 2.4525793e-06 -521.07167 0 505700 -521.07167 -521.07167 -6.7096595e-08 -6.9525224e-08 -9.0437752e-08 -4.132681e-08 -521.07167 0 505720 -521.07167 -521.07167 2.8463919e-09 -4.6657261e-10 9.9776844e-09 -9.7193618e-10 -521.07167 0 Loop time of 1.37291 on 1 procs for 846 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 = -521.071202045 -521.071668645 -521.071668645 Force two-norm initial, final = 0.519261 1.40315e-11 Force max component initial, final = 0.475415 7.46743e-12 Final line search alpha, max atom move = 1 7.46743e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 87.46 Neigh | 0.025818 | 0.025818 | 0.025818 | 0.0 | 1.88 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 2.24 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.07 Other | | 0.1143 | | | 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: 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 = 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 : 505720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505720 -521.07012 -521.07012 429.52383 593.0977 77.568208 617.90557 -521.07012 0 505800 -521.07049 -521.07049 -78.692868 -109.46527 -45.324435 -81.288902 -521.07049 0 505900 -521.0705 -521.0705 -0.75829747 -1.3828588 -0.46490926 -0.42712436 -521.0705 0 506000 -521.0705 -521.0705 0.0026108144 0.0027931438 0.0026110242 0.0024282754 -521.0705 0 506100 -521.0705 -521.0705 -6.3892859e-06 2.0152449e-05 -5.2634581e-06 -3.4056849e-05 -521.0705 0 506191 -521.0705 -521.0705 -1.258373e-08 4.2938835e-09 -2.5416524e-08 -1.662855e-08 -521.0705 0 Loop time of 0.6941 on 1 procs for 471 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 = -521.070117545 -521.070498156 -521.070498156 Force two-norm initial, final = 0.645517 2.46882e-11 Force max component initial, final = 0.462414 1.90252e-11 Final line search alpha, max atom move = 1 1.90252e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58375 | 0.58375 | 0.58375 | 0.0 | 84.10 Neigh | 0.036174 | 0.036174 | 0.036174 | 0.0 | 5.21 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 2.63 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.05528 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 506191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506191 -521.08121 -521.08121 384.25834 678.87233 77.27779 396.6249 -521.08121 0 506200 -521.08133 -521.08133 -9.5037423 49.429963 -45.948828 -31.992362 -521.08133 0 506300 -521.0814 -521.0814 -0.49546143 0.15791569 1.2972996 -2.9415996 -521.0814 0 506400 -521.0814 -521.0814 -0.10151197 -0.069499022 -0.21857912 -0.016457751 -521.0814 0 506500 -521.0814 -521.0814 0.0040165246 0.011536796 -0.00064171232 0.0011544899 -521.0814 0 506565 -521.0814 -521.0814 -5.1660847e-07 -3.2775952e-07 -4.3944214e-07 -7.8262376e-07 -521.0814 0 Loop time of 0.611762 on 1 procs for 374 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.081211697 -521.081402494 -521.081402494 Force two-norm initial, final = 0.59293 4.66774e-09 Force max component initial, final = 0.508115 1.34772e-09 Final line search alpha, max atom move = 1 1.34772e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50404 | 0.50404 | 0.50404 | 0.0 | 82.39 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 5.27 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 2.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.06047 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 506565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506565 -521.1 -521.1 166.75589 500.16323 -2.59829 2.7027426 -521.1 0 506600 -521.10029 -521.10029 -2.9140999 -4.7223807 -1.4805198 -2.5393992 -521.10029 0 506700 -521.1003 -521.1003 3.3581372 5.8194691 5.5027747 -1.2478322 -521.1003 0 506800 -521.1003 -521.1003 1.5076838 2.443774 1.2661099 0.8131676 -521.1003 0 506900 -521.1003 -521.1003 1.1162367 0.84476684 0.60581241 1.8981308 -521.1003 0 507000 -521.10031 -521.10031 -2.7060667 -1.9915233 -1.0904019 -5.036275 -521.10031 0 507100 -521.10031 -521.10031 -0.053953136 0.025924781 -0.006801037 -0.18098315 -521.10031 0 507200 -521.10031 -521.10031 -0.043725429 -0.10787963 0.0015051262 -0.024801779 -521.10031 0 507208 -521.10031 -521.10031 -0.075472685 -0.11103632 -0.15069397 0.035312231 -521.10031 0 Loop time of 0.829636 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.10000409 -521.100308178 -521.100308178 Force two-norm initial, final = 0.381721 0.000148889 Force max component initial, final = 0.374398 0.000112809 Final line search alpha, max atom move = 1 0.000112809 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71468 | 0.71468 | 0.71468 | 0.0 | 86.14 Neigh | 0.012999 | 0.012999 | 0.012999 | 0.0 | 1.57 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.85 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.07737 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 507208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507208 -521.12295 -521.12295 -89.779269 260.4338 -103.19435 -426.57726 -521.12295 0 507300 -521.124 -521.124 -18.934506 -33.795044 -16.192015 -6.8164605 -521.124 0 507400 -521.12401 -521.12401 4.4888131 6.8144187 2.5177962 4.1342242 -521.12401 0 507500 -521.12401 -521.12401 -0.26180045 -0.24756253 -0.17278206 -0.36505678 -521.12401 0 507600 -521.12401 -521.12401 0.094496028 0.081355879 0.10792213 0.094210072 -521.12401 0 507693 -521.12401 -521.12401 -0.0037424553 -0.019479704 0.0065864514 0.0016658864 -521.12401 0 Loop time of 0.963047 on 1 procs for 485 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 = -521.122946256 -521.124008215 -521.124008215 Force two-norm initial, final = 0.401404 2.56363e-05 Force max component initial, final = 0.319317 1.45787e-05 Final line search alpha, max atom move = 1 1.45787e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84317 | 0.84317 | 0.84317 | 0.0 | 87.55 Neigh | 0.039964 | 0.039964 | 0.039964 | 0.0 | 4.15 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 2.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.05987 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 507693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507693 -521.14997 -521.14997 -265.02815 140.87325 -164.77717 -771.18052 -521.14997 0 507700 -521.15131 -521.15131 -43.92921 73.272197 0.68057458 -205.7404 -521.15131 0 507800 -521.15216 -521.15216 55.601479 25.630041 82.173373 59.001022 -521.15216 0 507900 -521.15217 -521.15217 6.3914161 7.6248101 5.450173 6.0992651 -521.15217 0 508000 -521.15217 -521.15217 0.049938135 0.3293004 0.00025826641 -0.17974426 -521.15217 0 508100 -521.15217 -521.15217 2.974412e-06 4.6739557e-05 0.0002797108 -0.00031752712 -521.15217 0 508200 -521.15217 -521.15217 -1.8890485e-08 -8.0090125e-08 -2.3570485e-07 2.5912352e-07 -521.15217 0 508300 -521.15217 -521.15217 1.4563804e-09 8.1935434e-09 7.5144227e-09 -1.1338825e-08 -521.15217 0 508306 -521.15217 -521.15217 -1.4369563e-09 -1.6384268e-09 -3.5974134e-09 9.249712e-10 -521.15217 0 Loop time of 0.909622 on 1 procs for 613 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 = -521.149966266 -521.152170955 -521.152170955 Force two-norm initial, final = 0.622336 3.63985e-12 Force max component initial, final = 0.57721 2.69209e-12 Final line search alpha, max atom move = 1 2.69209e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76783 | 0.76783 | 0.76783 | 0.0 | 84.41 Neigh | 0.044552 | 0.044552 | 0.044552 | 0.0 | 4.90 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 2.69 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.08 Other | | 0.07191 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 508306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508306 -521.18277 -521.18277 -333.90929 142.94709 -166.14925 -978.52571 -521.18277 0 508400 -521.18599 -521.18599 -4.1497339 0.78814966 -22.025816 8.7884642 -521.18599 0 508500 -521.186 -521.186 -1.0016419 -0.71244407 -1.0801295 -1.2123522 -521.186 0 508600 -521.186 -521.186 -0.085562803 -0.099153434 -0.096485107 -0.061049869 -521.186 0 508700 -521.186 -521.186 1.3143035e-06 2.3284779e-06 5.1090496e-07 1.1035275e-06 -521.186 0 508740 -521.186 -521.186 -3.9137363e-08 4.3748166e-08 -7.8729041e-08 -8.2431216e-08 -521.186 0 Loop time of 0.759178 on 1 procs for 434 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 = -521.182765152 -521.18599834 -521.18599834 Force two-norm initial, final = 0.776384 2.36518e-10 Force max component initial, final = 0.732261 6.16922e-11 Final line search alpha, max atom move = 1 6.16922e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53624 | 0.53624 | 0.53624 | 0.0 | 70.63 Neigh | 0.11548 | 0.11548 | 0.11548 | 0.0 | 15.21 Comm | 0.034756 | 0.034756 | 0.034756 | 0.0 | 4.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.07208 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508740 -521.2215 -521.2215 -354.53539 127.02381 -131.04814 -1059.5818 -521.2215 0 508800 -521.2253 -521.2253 -5.3656177 -12.147283 5.5153743 -9.4649448 -521.2253 0 508900 -521.22544 -521.22544 -0.42493183 -1.7913237 -2.2037871 2.7203153 -521.22544 0 509000 -521.22544 -521.22544 -0.61755135 0.085002937 0.28034243 -2.2179994 -521.22544 0 509078 -521.22544 -521.22544 -0.0076119099 -0.0024204205 0.0076422091 -0.028057518 -521.22544 0 Loop time of 0.605051 on 1 procs for 338 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 = -521.221499835 -521.225438358 -521.225438358 Force two-norm initial, final = 0.834922 3.10712e-05 Force max component initial, final = 0.792732 2.09939e-05 Final line search alpha, max atom move = 1 2.09939e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49262 | 0.49262 | 0.49262 | 0.0 | 81.42 Neigh | 0.03029 | 0.03029 | 0.03029 | 0.0 | 5.01 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.30 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.07 Other | | 0.06773 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 55 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 : 509078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509078 -521.26322 -521.26322 -379.10623 14.213198 -90.120533 -1061.4114 -521.26322 0 509100 -521.26715 -521.26715 -4.5750558 84.855707 -85.874802 -12.706072 -521.26715 0 509200 -521.26758 -521.26758 -8.4143205 -8.7064527 -4.0835934 -12.452915 -521.26758 0 509300 -521.26758 -521.26758 -2.1956915 -1.3449812 -1.006699 -4.2353944 -521.26758 0 509400 -521.26758 -521.26758 0.41155956 -0.14894392 1.0303995 0.35322309 -521.26758 0 509500 -521.26758 -521.26758 -0.011949147 0.0053643408 0.0035682717 -0.044780052 -521.26758 0 509600 -521.26758 -521.26758 -0.046652063 -0.041404425 -0.079401762 -0.019150002 -521.26758 0 509687 -521.26758 -521.26758 0.10895672 0.12509286 0.070378817 0.13139847 -521.26758 0 Loop time of 0.824551 on 1 procs for 609 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 = -521.263224053 -521.26758005 -521.26758005 Force two-norm initial, final = 0.832661 0.000147126 Force max component initial, final = 0.793907 9.82938e-05 Final line search alpha, max atom move = 1 9.82938e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67 | 0.67 | 0.67 | 0.0 | 81.26 Neigh | 0.060929 | 0.060929 | 0.060929 | 0.0 | 7.39 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.88 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.06903 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 509687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509687 -521.30321 -521.30321 -386.61884 -98.894729 -48.82267 -1012.1391 -521.30321 0 509700 -521.30664 -521.30664 -75.20699 -34.400584 -18.361265 -172.85912 -521.30664 0 509800 -521.3076 -521.3076 5.081708 10.431255 23.912761 -19.098892 -521.3076 0 509900 -521.3076 -521.3076 0.15827962 -1.4658964 -0.097501698 2.038237 -521.3076 0 510000 -521.3076 -521.3076 0.14967912 0.18434335 0.1448817 0.11981229 -521.3076 0 510100 -521.3076 -521.3076 -0.052161969 -0.065196362 -0.065826111 -0.025463434 -521.3076 0 510200 -521.3076 -521.3076 -0.00085360148 -0.001134327 -0.00093916946 -0.00048730792 -521.3076 0 510300 -521.3076 -521.3076 -0.00014439983 0.00072437051 0.00026793027 -0.0014255003 -521.3076 0 510400 -521.3076 -521.3076 3.7251918e-05 7.2474509e-05 7.5717932e-05 -3.6436685e-05 -521.3076 0 510500 -521.3076 -521.3076 -1.4194408e-08 -2.463192e-09 -4.3954579e-08 3.8345459e-09 -521.3076 0 510572 -521.3076 -521.3076 -2.5931014e-09 -2.9141558e-09 -4.7791893e-09 -8.595907e-11 -521.3076 0 Loop time of 1.39768 on 1 procs for 885 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 = -521.303205146 -521.307602509 -521.307602509 Force two-norm initial, final = 0.800373 8.56558e-12 Force max component initial, final = 0.756866 3.5728e-12 Final line search alpha, max atom move = 1 3.5728e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 84.09 Neigh | 0.054048 | 0.054048 | 0.054048 | 0.0 | 3.87 Comm | 0.034689 | 0.034689 | 0.034689 | 0.0 | 2.48 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1324 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510572 -521.33749 -521.33749 -344.03666 -94.272109 4.325269 -942.16313 -521.33749 0 510600 -521.34107 -521.34107 6.6423607 42.888102 -35.949673 12.988654 -521.34107 0 510700 -521.34146 -521.34146 -1.4430703 -1.649926 -1.832851 -0.84643388 -521.34146 0 510800 -521.34147 -521.34147 0.036356278 0.73765047 -0.22158739 -0.40699424 -521.34147 0 510900 -521.34147 -521.34147 -0.28253384 -0.33937014 -0.11623019 -0.39200119 -521.34147 0 511000 -521.34147 -521.34147 -0.062219774 -0.056120967 -0.064918933 -0.065619422 -521.34147 0 511100 -521.34147 -521.34147 -9.7688073e-06 -6.3577038e-06 -6.6186299e-05 4.3237581e-05 -521.34147 0 511187 -521.34147 -521.34147 4.3758961e-08 9.0834498e-08 -4.0425261e-08 8.0867646e-08 -521.34147 0 Loop time of 1.06423 on 1 procs for 615 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 = -521.337485915 -521.34146614 -521.34146614 Force two-norm initial, final = 0.745271 2.14923e-10 Force max component initial, final = 0.704366 6.7889e-11 Final line search alpha, max atom move = 1 6.7889e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8776 | 0.8776 | 0.8776 | 0.0 | 82.46 Neigh | 0.070937 | 0.070937 | 0.070937 | 0.0 | 6.67 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 2.40 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.08928 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511187 -521.36544 -521.36544 -284.75825 -44.997878 81.884425 -891.16129 -521.36544 0 511200 -521.36792 -521.36792 57.545815 19.134314 61.807939 91.695193 -521.36792 0 511300 -521.36871 -521.36871 1.292451 1.6937024 2.5659096 -0.38225896 -521.36871 0 511400 -521.36871 -521.36871 -1.1010107 0.60067968 -2.3124261 -1.5912858 -521.36871 0 511500 -521.36871 -521.36871 -0.0247685 -0.048404847 0.00017961697 -0.02608027 -521.36871 0 511600 -521.36871 -521.36871 -1.7071988e-05 -0.00014577887 8.51207e-05 9.442205e-06 -521.36871 0 511700 -521.36871 -521.36871 1.8431008e-08 -1.5669207e-08 6.6730576e-08 4.231655e-09 -521.36871 0 511741 -521.36871 -521.36871 -1.002375e-07 -1.9253106e-07 -4.7651614e-08 -6.0529824e-08 -521.36871 0 Loop time of 0.87774 on 1 procs for 554 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 = -521.365441968 -521.368714859 -521.368714859 Force two-norm initial, final = 0.699779 1.8463e-10 Force max component initial, final = 0.666082 1.43865e-10 Final line search alpha, max atom move = 1 1.43865e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76016 | 0.76016 | 0.76016 | 0.0 | 86.60 Neigh | 0.029442 | 0.029442 | 0.029442 | 0.0 | 3.35 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 2.47 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.06567 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 511741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511741 -521.39052 -521.39052 -298.74285 -197.08718 167.40934 -866.55072 -521.39052 0 511800 -521.39294 -521.39294 70.704987 153.31151 -69.720375 128.52382 -521.39294 0 511900 -521.39306 -521.39306 -1.5609069 -2.2796978 -0.79627871 -1.6067444 -521.39306 0 512000 -521.39306 -521.39306 -0.39149566 0.63836924 0.62817014 -2.4410264 -521.39306 0 512100 -521.39306 -521.39306 0.015146832 -0.045194178 0.067584169 0.023050504 -521.39306 0 512200 -521.39306 -521.39306 -0.085388894 0.066045076 -0.1400848 -0.18212696 -521.39306 0 512300 -521.39306 -521.39306 -0.094879629 -0.012497506 0.057164723 -0.3293061 -521.39306 0 512400 -521.39306 -521.39306 -0.069317794 -0.11519063 0.01451256 -0.10727531 -521.39306 0 512405 -521.39306 -521.39306 0.019935055 0.0056817448 0.032890061 0.021233358 -521.39306 0 Loop time of 0.992017 on 1 procs for 664 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 = -521.390518233 -521.393060541 -521.393060541 Force two-norm initial, final = 0.69614 6.08988e-05 Force max component initial, final = 0.647544 2.45691e-05 Final line search alpha, max atom move = 1 2.45691e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8213 | 0.8213 | 0.8213 | 0.0 | 82.79 Neigh | 0.049476 | 0.049476 | 0.049476 | 0.0 | 4.99 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.64 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.08 Other | | 0.09409 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 512405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512405 -521.41699 -521.41699 -382.10784 -573.5788 225.09637 -797.84109 -521.41699 0 512500 -521.4187 -521.4187 -3.6260843 -6.2446083 -2.9505633 -1.6830811 -521.4187 0 512600 -521.41872 -521.41872 -0.37038738 -0.58013034 -0.34344752 -0.18758427 -521.41872 0 512700 -521.41872 -521.41872 5.6089837e-05 5.5198489e-05 5.8641538e-05 5.4429483e-05 -521.41872 0 512800 -521.41872 -521.41872 8.5990918e-09 1.0183203e-07 -1.6631419e-07 9.0279434e-08 -521.41872 0 512847 -521.41872 -521.41872 2.2591709e-08 2.0528327e-08 -4.4891606e-09 5.1735961e-08 -521.41872 0 Loop time of 0.604692 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.416990901 -521.418717558 -521.418717558 Force two-norm initial, final = 0.763929 4.72651e-11 Force max component initial, final = 0.596067 3.86539e-11 Final line search alpha, max atom move = 1 3.86539e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 80.33 Neigh | 0.04847 | 0.04847 | 0.04847 | 0.0 | 8.02 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 3.07 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.08 Other | | 0.0513 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512847 -521.44531 -521.44531 -382.42852 -832.20312 239.54313 -554.62558 -521.44531 0 512900 -521.446 -521.446 -11.935247 -32.513197 20.435652 -23.728196 -521.446 0 513000 -521.44602 -521.44602 0.58369892 1.7955394 1.6874266 -1.7318692 -521.44602 0 513100 -521.44602 -521.44602 -0.012488417 -0.0062398007 -0.0041216565 -0.027103793 -521.44602 0 513200 -521.44602 -521.44602 4.4471067e-06 0.0019141212 -0.0016865567 -0.00021422313 -521.44602 0 513300 -521.44602 -521.44602 -3.3949169e-07 -3.441395e-07 -3.5446166e-07 -3.1987392e-07 -521.44602 0 513400 -521.44602 -521.44602 5.5227836e-08 6.5343408e-08 3.6929493e-08 6.3410608e-08 -521.44602 0 513459 -521.44602 -521.44602 -1.5684862e-08 4.0891333e-08 -8.4861599e-08 -3.0843194e-09 -521.44602 0 Loop time of 0.893035 on 1 procs for 612 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 = -521.445308466 -521.446021223 -521.446021223 Force two-norm initial, final = 0.771639 7.10726e-11 Force max component initial, final = 0.621599 6.33633e-11 Final line search alpha, max atom move = 1 6.33633e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7568 | 0.7568 | 0.7568 | 0.0 | 84.74 Neigh | 0.029251 | 0.029251 | 0.029251 | 0.0 | 3.28 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 2.58 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.08304 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 513459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513459 -521.47063 -521.47063 -214.34735 -720.42912 213.15433 -135.76727 -521.47063 0 513500 -521.47077 -521.47077 -18.768109 -8.2780508 -20.390382 -27.635894 -521.47077 0 513600 -521.47078 -521.47078 -0.8232772 -0.97798132 -1.2683755 -0.22347478 -521.47078 0 513700 -521.47079 -521.47079 0.89817991 1.0302369 0.52163497 1.1426678 -521.47079 0 513800 -521.47079 -521.47079 -0.0036758296 -0.080769861 0.015672809 0.054069563 -521.47079 0 513900 -521.47079 -521.47079 3.4212139e-05 0.00011505874 8.0136234e-05 -9.2558553e-05 -521.47079 0 514000 -521.47079 -521.47079 2.6996709e-08 3.3001778e-08 5.296851e-08 -4.9801617e-09 -521.47079 0 514100 -521.47079 -521.47079 -3.2160714e-09 1.0391311e-09 -7.3555225e-09 -3.3318228e-09 -521.47079 0 514119 -521.47079 -521.47079 -4.3349086e-09 -8.0949043e-09 -7.9594589e-09 3.0496373e-09 -521.47079 0 Loop time of 0.935926 on 1 procs for 660 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 = -521.470633471 -521.470786155 -521.470786155 Force two-norm initial, final = 0.571155 9.09446e-12 Force max component initial, final = 0.53802 6.04619e-12 Final line search alpha, max atom move = 1 6.04619e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78981 | 0.78981 | 0.78981 | 0.0 | 84.39 Neigh | 0.016534 | 0.016534 | 0.016534 | 0.0 | 1.77 Comm | 0.039616 | 0.039616 | 0.039616 | 0.0 | 4.23 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.08895 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 514119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514119 -521.48764 -521.48764 21.180429 -381.87473 153.33837 292.07765 -521.48764 0 514200 -521.48819 -521.48819 28.41547 30.423595 13.914269 40.908547 -521.48819 0 514300 -521.4882 -521.4882 -0.041854018 -0.1514757 -0.058942313 0.084855957 -521.4882 0 514400 -521.4882 -521.4882 -0.012795373 0.0053014628 -0.025206502 -0.018481079 -521.4882 0 514500 -521.4882 -521.4882 8.2568283e-07 -2.5306866e-05 -6.5249254e-06 3.430884e-05 -521.4882 0 514600 -521.4882 -521.4882 -4.6277651e-08 -4.3895983e-08 -6.551556e-08 -2.9421411e-08 -521.4882 0 514612 -521.4882 -521.4882 2.6886028e-08 2.961548e-08 2.4854284e-08 2.6188319e-08 -521.4882 0 Loop time of 0.862691 on 1 procs for 493 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 = -521.487643976 -521.488199405 -521.488199405 Force two-norm initial, final = 0.388847 3.63704e-11 Force max component initial, final = 0.285169 2.21199e-11 Final line search alpha, max atom move = 1 2.21199e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74998 | 0.74998 | 0.74998 | 0.0 | 86.94 Neigh | 0.038308 | 0.038308 | 0.038308 | 0.0 | 4.44 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.06 Other | | 0.05568 | | | 6.45 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: 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 = 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 : 514612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514612 -521.49352 -521.49352 219.75995 -25.924067 78.128629 607.07528 -521.49352 0 514700 -521.49491 -521.49491 -0.66614803 -2.2091455 1.0572472 -0.84654578 -521.49491 0 514800 -521.49491 -521.49491 0.04348081 1.2506226 0.49949481 -1.6196749 -521.49491 0 514900 -521.49491 -521.49491 0.0069261306 0.0072148921 0.0082669924 0.0052965074 -521.49491 0 515000 -521.49491 -521.49491 -4.1637652e-07 4.0158446e-05 -3.6793322e-05 -4.6142536e-06 -521.49491 0 515100 -521.49491 -521.49491 3.3157406e-09 1.8227258e-08 2.1016453e-09 -1.0381682e-08 -521.49491 0 515101 -521.49491 -521.49491 -5.737538e-08 -4.8687217e-08 -5.8941122e-08 -6.4497802e-08 -521.49491 0 Loop time of 0.756586 on 1 procs for 489 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 = -521.49351705 -521.494906005 -521.494906005 Force two-norm initial, final = 0.482713 7.58361e-11 Force max component initial, final = 0.453363 4.81633e-11 Final line search alpha, max atom move = 1 4.81633e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64717 | 0.64717 | 0.64717 | 0.0 | 85.54 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 2.31 Comm | 0.030976 | 0.030976 | 0.030976 | 0.0 | 4.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.08 Other | | 0.06029 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515101 -521.48603 -521.48603 342.38214 212.64907 12.202593 802.29475 -521.48603 0 515200 -521.48807 -521.48807 2.2054682 1.3853635 1.2482532 3.982788 -521.48807 0 515300 -521.48807 -521.48807 -0.61939865 -0.53380495 1.2481167 -2.5725076 -521.48807 0 515400 -521.48807 -521.48807 0.84349033 0.21470127 1.8659091 0.44986068 -521.48807 0 515500 -521.48807 -521.48807 -0.0081140072 -0.074553712 0.056863673 -0.0066519828 -521.48807 0 515600 -521.48807 -521.48807 -0.0095812697 -0.041614965 -0.0025485608 0.015419717 -521.48807 0 515700 -521.48807 -521.48807 -0.0058713238 0.0054079781 0.0097027694 -0.032724719 -521.48807 0 515800 -521.48807 -521.48807 -0.0025338705 0.0026823319 -0.011970073 0.00168613 -521.48807 0 515900 -521.48807 -521.48807 -1.6754291e-06 -1.6870774e-06 -1.6762916e-06 -1.6629183e-06 -521.48807 0 515968 -521.48807 -521.48807 -1.169916e-07 -1.1279627e-07 -1.3030791e-07 -1.0787062e-07 -521.48807 0 Loop time of 1.09127 on 1 procs for 867 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 = -521.486034498 -521.488073 -521.488073 Force two-norm initial, final = 0.647881 1.67441e-10 Force max component initial, final = 0.599223 9.73459e-11 Final line search alpha, max atom move = 1 9.73459e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92597 | 0.92597 | 0.92597 | 0.0 | 84.85 Neigh | 0.037036 | 0.037036 | 0.037036 | 0.0 | 3.39 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 2.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.10 Other | | 0.09569 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 515968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515968 -521.46408 -521.46408 407.61776 305.77938 -14.195187 931.26909 -521.46408 0 516000 -521.46629 -521.46629 13.069257 10.57836 12.035536 16.593874 -521.46629 0 516100 -521.46644 -521.46644 -23.075765 3.6790262 -21.802372 -51.10395 -521.46644 0 516200 -521.46644 -521.46644 0.05641488 0.73836293 -1.829954 1.2608357 -521.46644 0 516300 -521.46644 -521.46644 -0.43357188 -0.11514816 -0.12488205 -1.0606854 -521.46644 0 516400 -521.46644 -521.46644 0.11005841 0.019471132 0.25213943 0.058564669 -521.46644 0 516436 -521.46644 -521.46644 0.21293991 0.23104324 0.27891443 0.12886206 -521.46644 0 Loop time of 0.571224 on 1 procs for 468 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 = -521.464084119 -521.466444577 -521.466444577 Force two-norm initial, final = 0.759168 0.000365131 Force max component initial, final = 0.695655 0.000208403 Final line search alpha, max atom move = 1 0.000208403 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47043 | 0.47043 | 0.47043 | 0.0 | 82.36 Neigh | 0.035182 | 0.035182 | 0.035182 | 0.0 | 6.16 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.04784 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 516436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516436 -521.42965 -521.42965 468.94904 337.76329 27.799736 1041.2841 -521.42965 0 516500 -521.43207 -521.43207 8.1387648 22.491331 -23.991971 25.916935 -521.43207 0 516600 -521.43214 -521.43214 -0.12183173 -0.31310116 -0.027338076 -0.025055968 -521.43214 0 516700 -521.43214 -521.43214 -0.3413818 0.27620417 -0.44653483 -0.85381474 -521.43214 0 516800 -521.43214 -521.43214 -0.68011473 -0.69292852 -0.83649783 -0.51091784 -521.43214 0 516900 -521.43214 -521.43214 -0.028773477 -0.026775116 -0.023279258 -0.036266058 -521.43214 0 517000 -521.43214 -521.43214 -0.00083707551 0.0031174334 -0.0049869611 -0.00064169887 -521.43214 0 517100 -521.43214 -521.43214 -0.0060657161 -0.0045789289 -0.0067994469 -0.0068187724 -521.43214 0 517200 -521.43214 -521.43214 1.0775489e-06 4.1158976e-06 -3.4180765e-06 2.5348257e-06 -521.43214 0 517274 -521.43214 -521.43214 3.5185187e-08 1.8865848e-09 1.6302546e-07 -5.9356483e-08 -521.43214 0 Loop time of 1.00117 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 = -521.42965253 -521.432138271 -521.432138271 Force two-norm initial, final = 0.841783 1.3336e-10 Force max component initial, final = 0.777964 1.21835e-10 Final line search alpha, max atom move = 1 1.21835e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84293 | 0.84293 | 0.84293 | 0.0 | 84.19 Neigh | 0.040858 | 0.040858 | 0.040858 | 0.0 | 4.08 Comm | 0.029209 | 0.029209 | 0.029209 | 0.0 | 2.92 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.09 Other | | 0.08708 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 517274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517274 -521.3881 -521.3881 544.99282 397.62963 127.19269 1110.1561 -521.3881 0 517300 -521.39033 -521.39033 -24.957588 2.224381 -47.480324 -29.616821 -521.39033 0 517400 -521.39055 -521.39055 19.350803 18.50026 25.11952 14.432629 -521.39055 0 517500 -521.39055 -521.39055 -0.90931596 -0.95711351 0.44659763 -2.217432 -521.39055 0 517600 -521.39055 -521.39055 -0.015749944 -0.0041590903 -0.0068512772 -0.036239466 -521.39055 0 517700 -521.39055 -521.39055 0.037917465 -0.06666989 0.013136 0.16728629 -521.39055 0 517800 -521.39055 -521.39055 0.011456817 -0.044425971 0.013792535 0.065003886 -521.39055 0 517900 -521.39055 -521.39055 0.007335377 0.033551412 0.003669442 -0.015214723 -521.39055 0 518000 -521.39055 -521.39055 1.9918736e-05 1.2039234e-05 3.1478885e-05 1.6238088e-05 -521.39055 0 518100 -521.39055 -521.39055 1.1635064e-07 1.0308813e-07 1.5394552e-07 9.2018268e-08 -521.39055 0 518141 -521.39055 -521.39055 -5.1767753e-08 -1.0726881e-07 -6.7781101e-08 1.9746653e-08 -521.39055 0 Loop time of 1.10902 on 1 procs for 867 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 = -521.388102546 -521.390547242 -521.390547242 Force two-norm initial, final = 0.905717 9.62777e-11 Force max component initial, final = 0.829574 8.01717e-11 Final line search alpha, max atom move = 1 8.01717e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92591 | 0.92591 | 0.92591 | 0.0 | 83.49 Neigh | 0.018448 | 0.018448 | 0.018448 | 0.0 | 1.66 Comm | 0.029815 | 0.029815 | 0.029815 | 0.0 | 2.69 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.1337 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 518141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518141 -521.34596 -521.34596 584.2518 469.48088 235.23639 1048.0381 -521.34596 0 518200 -521.34795 -521.34795 -17.172247 26.980129 -75.476466 -3.0204048 -521.34795 0 518300 -521.34799 -521.34799 5.9445218 4.7535092 4.753892 8.3261642 -521.34799 0 518400 -521.34799 -521.34799 0.26942499 0.38864598 0.13558817 0.28404083 -521.34799 0 518500 -521.34799 -521.34799 -0.055836686 0.082284271 -0.041191406 -0.20860292 -521.34799 0 518600 -521.34799 -521.34799 -0.0036718516 -0.0031872996 -0.016372076 0.0085438209 -521.34799 0 518700 -521.34799 -521.34799 -5.2653857e-06 6.360034e-06 -2.4180899e-05 2.0247074e-06 -521.34799 0 518800 -521.34799 -521.34799 -1.2384842e-07 -3.9919855e-07 6.7460363e-07 -6.4695035e-07 -521.34799 0 518878 -521.34799 -521.34799 2.6604027e-09 -8.9937198e-09 1.2308827e-08 4.666101e-09 -521.34799 0 Loop time of 0.977557 on 1 procs for 737 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 = -521.345959978 -521.347989284 -521.347989284 Force two-norm initial, final = 0.891141 1.26669e-11 Force max component initial, final = 0.783322 9.20254e-12 Final line search alpha, max atom move = 1 9.20254e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79838 | 0.79838 | 0.79838 | 0.0 | 81.67 Neigh | 0.072053 | 0.072053 | 0.072053 | 0.0 | 7.37 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.07886 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 518878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518878 -521.30778 -521.30778 502.22148 433.51221 264.59194 808.56031 -521.30778 0 518900 -521.30884 -521.30884 -20.971763 -25.222021 -20.99713 -16.69614 -521.30884 0 519000 -521.30899 -521.30899 1.1794102 1.2747177 1.2954829 0.96802987 -521.30899 0 519100 -521.30899 -521.30899 0.73418388 1.2156053 -0.43394468 1.4208911 -521.30899 0 519200 -521.30899 -521.30899 0.49188896 0.7556205 -0.057616658 0.77766304 -521.30899 0 519300 -521.30899 -521.30899 -0.087961332 0.022330589 0.53545526 -0.82166985 -521.30899 0 519400 -521.30899 -521.30899 5.6465957e-05 0.00045968275 -0.00016032144 -0.00012996344 -521.30899 0 519500 -521.30899 -521.30899 -3.3196995e-05 -3.5013284e-05 -3.6714835e-05 -2.7862866e-05 -521.30899 0 519600 -521.30899 -521.30899 1.0483353e-07 1.1117885e-07 1.1202055e-07 9.1301206e-08 -521.30899 0 519682 -521.30899 -521.30899 2.1051236e-10 1.3691924e-08 -7.6767626e-09 -5.3836244e-09 -521.30899 0 Loop time of 1.07605 on 1 procs for 804 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.307779322 -521.308988918 -521.308988918 Force two-norm initial, final = 0.724146 1.31737e-11 Force max component initial, final = 0.604466 1.02372e-11 Final line search alpha, max atom move = 1 1.02372e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90174 | 0.90174 | 0.90174 | 0.0 | 83.80 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 5.00 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 2.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.09148 | | | 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: 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 = 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 : 519682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519682 -521.27518 -521.27518 304.91247 252.23584 175.98912 486.51244 -521.27518 0 519700 -521.27554 -521.27554 73.968806 83.646019 65.73355 72.526848 -521.27554 0 519800 -521.2756 -521.2756 7.6294597 8.1431623 8.636025 6.1091917 -521.2756 0 519900 -521.2756 -521.2756 0.11980161 0.12082348 0.11665358 0.12192777 -521.2756 0 520000 -521.2756 -521.2756 0.0019658531 0.021503227 -0.031060555 0.015454887 -521.2756 0 520100 -521.2756 -521.2756 -8.4081862e-05 -7.7274076e-05 -0.00010030803 -7.4663476e-05 -521.2756 0 520200 -521.2756 -521.2756 8.4196539e-09 7.948282e-08 1.7635803e-08 -7.1859661e-08 -521.2756 0 520257 -521.2756 -521.2756 4.0270241e-08 2.7448687e-08 2.5678105e-08 6.7683932e-08 -521.2756 0 Loop time of 0.735642 on 1 procs for 575 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 = -521.275176007 -521.275597921 -521.275597921 Force two-norm initial, final = 0.435809 6.24135e-11 Force max component initial, final = 0.363777 5.06094e-11 Final line search alpha, max atom move = 1 5.06094e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61754 | 0.61754 | 0.61754 | 0.0 | 83.95 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 4.01 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 2.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.06848 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 520257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520257 -521.24889 -521.24889 98.078725 38.799995 20.271832 235.16435 -521.24889 0 520300 -521.24894 -521.24894 -0.89965651 0.85315624 1.1934675 -4.7455933 -521.24894 0 520400 -521.24895 -521.24895 -0.98520219 -0.79067821 -0.99338589 -1.1715425 -521.24895 0 520500 -521.24895 -521.24895 0.14123615 0.029584648 0.24459466 0.14952915 -521.24895 0 520600 -521.24895 -521.24895 -0.07937163 -0.50083419 0.1732314 0.089487905 -521.24895 0 520700 -521.24895 -521.24895 -0.0063794304 -0.0080121628 -0.0051788975 -0.005947231 -521.24895 0 520800 -521.24895 -521.24895 -1.2571576e-07 3.6837744e-07 -9.8542611e-07 2.3990141e-07 -521.24895 0 520900 -521.24895 -521.24895 3.8604122e-08 4.3342194e-08 4.0722818e-08 3.1747355e-08 -521.24895 0 520971 -521.24895 -521.24895 9.6108996e-08 1.2035178e-07 6.738502e-08 1.0059018e-07 -521.24895 0 Loop time of 0.931586 on 1 procs for 714 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 = -521.248886071 -521.248947117 -521.248947117 Force two-norm initial, final = 0.180321 1.27848e-10 Force max component initial, final = 0.175858 9.00044e-11 Final line search alpha, max atom move = 1 9.00044e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79548 | 0.79548 | 0.79548 | 0.0 | 85.39 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 2.44 Comm | 0.024405 | 0.024405 | 0.024405 | 0.0 | 2.62 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.08801 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 520971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520971 -521.23057 -521.23057 -12.918764 -60.569833 -109.44857 131.26211 -521.23057 0 521000 -521.23064 -521.23064 -5.4951717 -2.3736748 1.2959263 -15.407767 -521.23064 0 521100 -521.23064 -521.23064 0.17570989 0.18104879 0.26077324 0.085307634 -521.23064 0 521200 -521.23064 -521.23064 3.4196049e-05 1.7969415e-05 5.953013e-05 2.5088601e-05 -521.23064 0 521300 -521.23064 -521.23064 -1.6426128e-07 -7.6962112e-07 1.2003431e-06 -9.2350583e-07 -521.23064 0 521367 -521.23064 -521.23064 6.6471641e-09 4.24011e-09 1.4573563e-08 1.1278194e-09 -521.23064 0 Loop time of 0.491996 on 1 procs for 396 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 = -521.230569714 -521.230641521 -521.230641521 Force two-norm initial, final = 0.141582 1.38687e-11 Force max component initial, final = 0.098163 1.0899e-11 Final line search alpha, max atom move = 1 1.0899e-11 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40081 | 0.40081 | 0.40081 | 0.0 | 81.47 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 7.90 Comm | 0.012783 | 0.012783 | 0.012783 | 0.0 | 2.60 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03901 | | | 7.93 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: 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 = 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 : 521367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521367 -521.22193 -521.22193 -3.3871491 1.3959807 -142.24659 130.68917 -521.22193 0 521400 -521.22214 -521.22214 -0.19335792 -0.37503921 0.10858801 -0.31362256 -521.22214 0 521500 -521.22214 -521.22214 -0.17681107 -0.12293241 -0.22887101 -0.17862978 -521.22214 0 521600 -521.22214 -521.22214 -0.042797355 -0.0098435391 -0.076323769 -0.042224756 -521.22214 0 521700 -521.22214 -521.22214 -0.0077634702 -0.0061083287 -0.0094616345 -0.0077204475 -521.22214 0 521800 -521.22214 -521.22214 2.4520163e-05 0.00012243746 -3.8012168e-05 -1.0864807e-05 -521.22214 0 521900 -521.22214 -521.22214 -4.7053679e-09 -5.5773438e-09 -3.8794445e-09 -4.6593153e-09 -521.22214 0 521913 -521.22214 -521.22214 6.951404e-09 8.2069827e-09 1.3550392e-09 1.129219e-08 -521.22214 0 Loop time of 0.763287 on 1 procs for 546 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 = -521.221932736 -521.222141675 -521.222141675 Force two-norm initial, final = 0.160365 1.90371e-11 Force max component initial, final = 0.106376 8.44416e-12 Final line search alpha, max atom move = 1 8.44416e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68244 | 0.68244 | 0.68244 | 0.0 | 89.41 Neigh | 0.0059528 | 0.0059528 | 0.0059528 | 0.0 | 0.78 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 2.30 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.05659 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 521913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521913 -521.22277 -521.22277 57.488371 128.90415 -72.809562 116.37052 -521.22277 0 522000 -521.22313 -521.22313 1.3556234 1.2599567 1.7149035 1.0920099 -521.22313 0 522100 -521.22313 -521.22313 1.2088381 1.6856556 0.82396033 1.1168985 -521.22313 0 522200 -521.22313 -521.22313 0.71270324 0.66935764 0.21049575 1.2582563 -521.22313 0 522300 -521.22313 -521.22313 -0.18106597 -0.23287634 -0.17608834 -0.13423323 -521.22313 0 522400 -521.22313 -521.22313 -0.0085240102 -0.012142201 -0.001989958 -0.011439871 -521.22313 0 522500 -521.22313 -521.22313 -0.01733172 -0.019463293 -0.014899131 -0.017632735 -521.22313 0 522600 -521.22313 -521.22313 -0.012498083 -0.014400145 -0.010522759 -0.012571347 -521.22313 0 522681 -521.22313 -521.22313 0.00026196442 0.00024659816 0.00026986855 0.00026942655 -521.22313 0 Loop time of 1.09369 on 1 procs for 768 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 = -521.2227726 -521.223126796 -521.223126796 Force two-norm initial, final = 0.166647 3.41929e-07 Force max component initial, final = 0.0963964 2.01815e-07 Final line search alpha, max atom move = 1 2.01815e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95371 | 0.95371 | 0.95371 | 0.0 | 87.20 Neigh | 0.019779 | 0.019779 | 0.019779 | 0.0 | 1.81 Comm | 0.038468 | 0.038468 | 0.038468 | 0.0 | 3.52 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.08 Other | | 0.08076 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 522681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522681 -521.23032 -521.23032 65.91829 163.39882 32.375932 1.9801178 -521.23032 0 522700 -521.23088 -521.23088 -118.69325 -117.88556 -135.82364 -102.37055 -521.23088 0 522800 -521.2309 -521.2309 16.158027 13.694007 12.43004 22.350035 -521.2309 0 522900 -521.2309 -521.2309 0.50706766 1.2365392 0.460152 -0.17548824 -521.2309 0 523000 -521.2309 -521.2309 0.9714451 0.77245052 0.71188324 1.4300015 -521.2309 0 523100 -521.2309 -521.2309 0.62791633 1.1790791 1.0197172 -0.31504736 -521.2309 0 523200 -521.2309 -521.2309 0.13619105 0.010965354 0.31589883 0.081708971 -521.2309 0 523300 -521.2309 -521.2309 0.32423366 -0.096573875 0.5730714 0.49620345 -521.2309 0 523400 -521.2309 -521.2309 -0.21480651 -0.87774308 -0.18404146 0.41736502 -521.2309 0 523500 -521.2309 -521.2309 0.00065642524 0.0025108739 -0.01348647 0.012944872 -521.2309 0 523600 -521.2309 -521.2309 1.2962743e-05 -0.00011258894 0.00085679704 -0.00070531987 -521.2309 0 523700 -521.2309 -521.2309 2.9322959e-05 4.8205878e-05 -0.00084808517 0.00088784817 -521.2309 0 523733 -521.2309 -521.2309 0.0024506626 0.0024198966 0.0020732019 0.0028588891 -521.2309 0 Loop time of 1.47147 on 1 procs for 1052 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.230322881 -521.230904081 -521.230904081 Force two-norm initial, final = 0.163201 3.33335e-06 Force max component initial, final = 0.122189 2.13792e-06 Final line search alpha, max atom move = 1 2.13792e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 86.75 Neigh | 0.022353 | 0.022353 | 0.022353 | 0.0 | 1.52 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 2.41 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.08 Other | | 0.1357 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 523733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523733 -521.24056 -521.24056 -4.623769 73.284177 107.87919 -195.03467 -521.24056 0 523800 -521.24152 -521.24152 13.553149 24.278339 -20.636555 37.017663 -521.24152 0 523900 -521.24154 -521.24154 -3.5366793 0.21588518 -5.4752071 -5.3507161 -521.24154 0 524000 -521.24154 -521.24154 -3.7536633 -1.8605727 -6.3301132 -3.070304 -521.24154 0 524100 -521.24154 -521.24154 -0.26248978 0.28003951 -1.2156108 0.14810193 -521.24154 0 524200 -521.24154 -521.24154 -0.25978488 -0.25878858 -0.081192168 -0.43937391 -521.24154 0 524300 -521.24154 -521.24154 -0.204428 0.088527415 -0.0027920014 -0.69901941 -521.24154 0 524400 -521.24154 -521.24154 -0.29176331 -0.13664661 -0.34150826 -0.39713507 -521.24154 0 524500 -521.24154 -521.24154 -0.13565473 -0.26687815 -0.09994094 -0.040145091 -521.24154 0 524600 -521.24154 -521.24154 -0.019865303 -0.031451655 -0.015984052 -0.012160203 -521.24154 0 524697 -521.24154 -521.24154 2.8189174e-05 0.00026432507 -6.0918627e-05 -0.00011883892 -521.24154 0 Loop time of 2.05205 on 1 procs for 964 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 = -521.240556302 -521.24154455 -521.24154455 Force two-norm initial, final = 0.213619 3.86225e-07 Force max component initial, final = 0.14584 1.97628e-07 Final line search alpha, max atom move = 1 1.97628e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 83.54 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 4.89 Comm | 0.093593 | 0.093593 | 0.093593 | 0.0 | 4.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.05 Other | | 0.1427 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 524697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524697 -521.25037 -521.25037 -87.709449 -14.876625 135.15645 -383.40817 -521.25037 0 524700 -521.25046 -521.25046 171.13324 18.81971 -202.13675 696.71677 -521.25046 0 524800 -521.25179 -521.25179 -6.1356603 -2.2565529 -9.832622 -6.3178059 -521.25179 0 524900 -521.2518 -521.2518 -2.0055684 -3.2164823 -2.0088201 -0.79140287 -521.2518 0 525000 -521.2518 -521.2518 -1.093412 -1.4413131 -1.2068827 -0.63204014 -521.2518 0 525100 -521.2518 -521.2518 0.010564654 0.025025508 0.13121164 -0.12454318 -521.2518 0 525200 -521.2518 -521.2518 0.21665313 0.21003072 0.10269289 0.33723578 -521.2518 0 525241 -521.2518 -521.2518 -0.090069512 -0.21616389 -0.12369806 0.069653415 -521.2518 0 Loop time of 0.691613 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.250368103 -521.251801157 -521.251801157 Force two-norm initial, final = 0.331891 0.000232338 Force max component initial, final = 0.286669 0.000161594 Final line search alpha, max atom move = 1 0.000161594 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58675 | 0.58675 | 0.58675 | 0.0 | 84.84 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 3.03 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06328 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 525241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525241 -521.2585 -521.2585 -114.20648 18.992284 113.58188 -475.19359 -521.2585 0 525300 -521.25998 -521.25998 33.182259 54.36895 15.920418 29.257409 -521.25998 0 525400 -521.26004 -521.26004 -11.040133 -3.5020526 -15.653001 -13.965345 -521.26004 0 525500 -521.26004 -521.26004 3.7873674 1.4457976 4.1655748 5.7507296 -521.26004 0 525600 -521.26004 -521.26004 -1.2541135 -3.4267225 -4.1938719 3.8582538 -521.26004 0 525700 -521.26004 -521.26004 0.27397341 0.11903768 0.2235044 0.47937815 -521.26004 0 525800 -521.26004 -521.26004 0.17553117 0.1115021 0.40264305 0.012448351 -521.26004 0 525900 -521.26004 -521.26004 0.21511733 0.33660785 0.026141589 0.28260255 -521.26004 0 526000 -521.26004 -521.26004 -0.00067745084 -0.023706331 -0.035587372 0.05726135 -521.26004 0 526100 -521.26004 -521.26004 0.00025352655 -0.00030014011 0.00053083894 0.0005298808 -521.26004 0 526200 -521.26004 -521.26004 1.831679e-06 1.5136748e-06 1.5729359e-06 2.4084264e-06 -521.26004 0 526245 -521.26004 -521.26004 -3.3188811e-09 1.9327968e-09 -5.7437884e-09 -6.1456518e-09 -521.26004 0 Loop time of 1.41551 on 1 procs for 1004 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 = -521.258500902 -521.260036343 -521.260036343 Force two-norm initial, final = 0.38784 1.57849e-11 Force max component initial, final = 0.35524 4.59477e-12 Final line search alpha, max atom move = 1 4.59477e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 84.65 Neigh | 0.045196 | 0.045196 | 0.045196 | 0.0 | 3.19 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 2.66 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.08 Other | | 0.133 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 526245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526245 -521.26463 -521.26463 -66.009808 173.15466 64.141024 -435.32511 -521.26463 0 526300 -521.26569 -521.26569 -33.346832 -23.083287 -10.638271 -66.318937 -521.26569 0 526400 -521.26574 -521.26574 -1.2297247 -0.53327974 -0.71089189 -2.4450026 -521.26574 0 526500 -521.26574 -521.26574 -1.1120019 -0.21344166 -1.6467439 -1.4758202 -521.26574 0 526600 -521.26574 -521.26574 -1.0472218 -1.0977558 -0.86181737 -1.1820922 -521.26574 0 526700 -521.26574 -521.26574 0.13682257 0.1160963 0.2111148 0.083256609 -521.26574 0 526800 -521.26574 -521.26574 0.013237744 0.013316954 0.014406568 0.01198971 -521.26574 0 526900 -521.26574 -521.26574 0.00063330489 -0.0071895779 0.0056713635 0.0034181291 -521.26574 0 527000 -521.26574 -521.26574 7.8830686e-08 4.7251978e-06 4.6934436e-06 -9.1821493e-06 -521.26574 0 527059 -521.26574 -521.26574 -7.3653143e-09 -1.017274e-08 1.8335656e-08 -3.0258859e-08 -521.26574 0 Loop time of 1.22437 on 1 procs for 814 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 = -521.264627484 -521.265744501 -521.265744501 Force two-norm initial, final = 0.369387 3.42708e-11 Force max component initial, final = 0.325378 2.26191e-11 Final line search alpha, max atom move = 1 2.26191e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 81.95 Neigh | 0.060579 | 0.060579 | 0.060579 | 0.0 | 4.95 Comm | 0.048078 | 0.048078 | 0.048078 | 0.0 | 3.93 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.08 Other | | 0.1112 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527059 -521.26867 -521.26867 5.536039 326.90122 5.9285615 -316.22167 -521.26867 0 527100 -521.26914 -521.26914 -12.224352 -19.537833 -4.2810293 -12.854195 -521.26914 0 527200 -521.26916 -521.26916 3.7447771 -0.031218038 6.3017835 4.9637659 -521.26916 0 527275 -521.26916 -521.26916 0.12762852 0.14009616 0.06040895 0.18238044 -521.26916 0 Loop time of 0.289177 on 1 procs for 216 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 = -521.268669831 -521.269164161 -521.269164161 Force two-norm initial, final = 0.346673 0.000191057 Force max component initial, final = 0.244303 0.000136313 Final line search alpha, max atom move = 1 0.000136313 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23657 | 0.23657 | 0.23657 | 0.0 | 81.81 Neigh | 0.018101 | 0.018101 | 0.018101 | 0.0 | 6.26 Comm | 0.0087197 | 0.0087197 | 0.0087197 | 0.0 | 3.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.09 Other | | 0.02549 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 527275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527275 -521.27166 -521.27166 37.737467 337.59811 -40.085932 -184.29977 -521.27166 0 527300 -521.27173 -521.27173 8.0267464 3.6371975 17.332536 3.1105056 -521.27173 0 527400 -521.27175 -521.27175 -1.4972584 -1.7089638 0.38178458 -3.1645959 -521.27175 0 527500 -521.27175 -521.27175 -0.65538921 -0.85382455 -0.81777104 -0.29457203 -521.27175 0 527600 -521.27175 -521.27175 -0.85824164 0.084761621 -1.8584395 -0.80104706 -521.27175 0 527700 -521.27175 -521.27175 0.21978322 0.25216446 0.082969741 0.32421545 -521.27175 0 527800 -521.27175 -521.27175 6.3137987e-05 -0.00014214708 0.00028178612 4.9774917e-05 -521.27175 0 527900 -521.27175 -521.27175 1.8477001e-06 2.3063645e-06 1.8542094e-06 1.3825263e-06 -521.27175 0 528000 -521.27175 -521.27175 -8.4227081e-07 4.6957767e-06 -9.6353695e-06 2.4127804e-06 -521.27175 0 528100 -521.27175 -521.27175 5.2517683e-08 4.9479013e-08 7.0152434e-08 3.7921601e-08 -521.27175 0 Loop time of 1.14072 on 1 procs for 825 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 = -521.271658585 -521.271748977 -521.271748977 Force two-norm initial, final = 0.289874 8.0716e-11 Force max component initial, final = 0.252275 5.24228e-11 Final line search alpha, max atom move = 1 5.24228e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 86.88 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 1.91 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 2.62 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.09 Other | | 0.09685 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 528100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528100 -521.2759 -521.2759 -1.5053208 104.2734 -53.787351 -55.002008 -521.2759 0 528200 -521.27599 -521.27599 1.3870093 0.23710883 1.3774529 2.546466 -521.27599 0 528300 -521.27599 -521.27599 0.58057836 1.3203908 0.60101809 -0.17967381 -521.27599 0 528400 -521.27599 -521.27599 0.354056 -0.079323099 0.28426599 0.85722512 -521.27599 0 528498 -521.27599 -521.27599 0.091559088 0.10046395 0.085666487 0.088546821 -521.27599 0 Loop time of 0.915139 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 = -521.275904285 -521.275991679 -521.275991679 Force two-norm initial, final = 0.105843 0.000119869 Force max component initial, final = 0.0779181 7.50697e-05 Final line search alpha, max atom move = 1 7.50697e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8169 | 0.8169 | 0.8169 | 0.0 | 89.26 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 2.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.07145 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 528498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528498 -521.28225 -521.28225 -51.692795 -245.26617 -29.641891 119.82968 -521.28225 0 528500 -521.28227 -521.28227 -52.740915 0.20845095 -62.235833 -96.195362 -521.28227 0 528600 -521.28276 -521.28276 0.39300704 0.052231793 0.48649913 0.6402902 -521.28276 0 528700 -521.28276 -521.28276 -0.45978849 -0.34972752 -0.42251689 -0.60712106 -521.28276 0 528799 -521.28276 -521.28276 0.19798172 -0.063377216 0.38640119 0.27092117 -521.28276 0 Loop time of 0.323508 on 1 procs for 301 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 = -521.282249845 -521.282761497 -521.282761497 Force two-norm initial, final = 0.225965 0.000366749 Force max component initial, final = 0.183278 0.000288752 Final line search alpha, max atom move = 1 0.000288752 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26578 | 0.26578 | 0.26578 | 0.0 | 82.16 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 6.46 Comm | 0.0099056 | 0.0099056 | 0.0099056 | 0.0 | 3.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.08 Other | | 0.02661 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 528799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528799 -521.28815 -521.28815 18.809755 -359.54748 20.250607 395.72614 -521.28815 0 528800 -521.2882 -521.2882 -70.052273 -16.928306 -77.555092 -115.67342 -521.2882 0 528900 -521.28962 -521.28962 1.7134061 0.50694914 28.981921 -24.348651 -521.28962 0 529000 -521.28962 -521.28962 -0.38707117 -0.37089499 -0.61434179 -0.17597673 -521.28962 0 529100 -521.28962 -521.28962 -0.37453225 -0.47614656 -0.20530413 -0.44214607 -521.28962 0 529200 -521.28963 -521.28963 0.066057982 0.18619729 -0.048192544 0.060169199 -521.28963 0 529300 -521.28963 -521.28963 -0.01091922 0.022173967 0.13483856 -0.18977018 -521.28963 0 529400 -521.28963 -521.28963 -0.0045756812 0.059400407 -0.037623151 -0.0355043 -521.28963 0 529463 -521.28963 -521.28963 0.0088672817 0.11205594 -0.072893081 -0.012561015 -521.28963 0 Loop time of 0.768777 on 1 procs for 664 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 = -521.288152531 -521.289625014 -521.289625014 Force two-norm initial, final = 0.428834 0.000109766 Force max component initial, final = 0.295724 8.37582e-05 Final line search alpha, max atom move = 1 8.37582e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66642 | 0.66642 | 0.66642 | 0.0 | 86.69 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 2.52 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 2.69 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.08 Other | | 0.06149 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 529463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529463 -521.28923 -521.28923 205.56578 -161.19649 65.074918 712.81891 -521.28923 0 529500 -521.29201 -521.29201 -19.81777 2.6139661 -23.721232 -38.346043 -521.29201 0 529600 -521.29208 -521.29208 -0.60876722 -0.38446824 -0.73792311 -0.70391033 -521.29208 0 529700 -521.29208 -521.29208 -0.39257981 -0.77490286 0.14300642 -0.54584298 -521.29208 0 529800 -521.29208 -521.29208 -0.31279067 -0.27693922 -0.035876731 -0.62555606 -521.29208 0 529900 -521.29208 -521.29208 0.020780765 0.040964957 0.02087784 0.00049949756 -521.29208 0 530000 -521.29208 -521.29208 0.030116761 0.043522358 0.034472125 0.012355802 -521.29208 0 530100 -521.29208 -521.29208 0.0029306353 0.014650422 0.0018710965 -0.0077296128 -521.29208 0 530200 -521.29208 -521.29208 -1.4278232e-05 0.00020280288 -0.00038589994 0.00014026236 -521.29208 0 530275 -521.29208 -521.29208 8.7804432e-09 2.2378659e-08 1.0468358e-07 -1.0072091e-07 -521.29208 0 Loop time of 1.09128 on 1 procs for 812 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 = -521.289228862 -521.292084236 -521.292084236 Force two-norm initial, final = 0.589352 1.15107e-10 Force max component initial, final = 0.532738 7.82494e-11 Final line search alpha, max atom move = 1 7.82494e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89474 | 0.89474 | 0.89474 | 0.0 | 81.99 Neigh | 0.060091 | 0.060091 | 0.060091 | 0.0 | 5.51 Comm | 0.038222 | 0.038222 | 0.038222 | 0.0 | 3.50 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.07 Other | | 0.09725 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 530275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530275 -521.28303 -521.28303 353.59041 56.549129 74.618202 929.60389 -521.28303 0 530300 -521.28676 -521.28676 -60.323957 -35.247403 -36.34454 -109.37993 -521.28676 0 530400 -521.28699 -521.28699 -18.064598 -13.665555 -11.276608 -29.251631 -521.28699 0 530500 -521.28699 -521.28699 0.13492411 0.37017326 0.045805253 -0.011206186 -521.28699 0 530600 -521.28699 -521.28699 -0.060353696 -0.021601682 -0.12227134 -0.037188062 -521.28699 0 530700 -521.28699 -521.28699 -0.00053427639 -0.00055733513 0.0029660495 -0.0040115435 -521.28699 0 530800 -521.28699 -521.28699 -0.00021000731 0.00046110141 -0.00087196587 -0.00021915747 -521.28699 0 530900 -521.28699 -521.28699 -2.7239982e-05 -0.00012784439 4.8765581e-05 -2.6411406e-06 -521.28699 0 531000 -521.28699 -521.28699 -5.2456852e-07 -3.7644055e-07 -6.4544194e-07 -5.5182307e-07 -521.28699 0 531093 -521.28699 -521.28699 1.0243374e-08 8.3592702e-09 4.0629591e-09 1.8307892e-08 -521.28699 0 Loop time of 0.971573 on 1 procs for 818 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 = -521.283028207 -521.2869901 -521.2869901 Force two-norm initial, final = 0.744184 1.7029e-11 Force max component initial, final = 0.694872 1.36839e-11 Final line search alpha, max atom move = 1 1.36839e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 83.23 Neigh | 0.045492 | 0.045492 | 0.045492 | 0.0 | 4.68 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 2.86 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.08874 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 95 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 : 531093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531093 -521.27017 -521.27017 342.47174 27.409635 44.836486 955.16911 -521.27017 0 531100 -521.2734 -521.2734 -280.66696 -294.65921 -293.57191 -253.76974 -521.2734 0 531200 -521.27424 -521.27424 -0.51090907 1.077316 1.1740875 -3.7841307 -521.27424 0 531300 -521.27424 -521.27424 -0.32046113 -0.62051518 -0.018926976 -0.32194124 -521.27424 0 531400 -521.27424 -521.27424 -0.07365061 -0.095126881 -0.071616878 -0.054208071 -521.27424 0 531500 -521.27424 -521.27424 0.00019772415 0.0004680616 -0.0008445996 0.00096971045 -521.27424 0 531600 -521.27424 -521.27424 -6.7807941e-06 -1.01831e-05 1.4446595e-05 -2.4605877e-05 -521.27424 0 531611 -521.27424 -521.27424 7.0931322e-06 7.2644554e-06 8.8087759e-06 5.2061652e-06 -521.27424 0 Loop time of 1.06977 on 1 procs for 518 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.27016817 -521.274240866 -521.274240866 Force two-norm initial, final = 0.762579 9.67113e-09 Force max component initial, final = 0.714135 6.58737e-09 Final line search alpha, max atom move = 1 6.58737e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91944 | 0.91944 | 0.91944 | 0.0 | 85.95 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 3.30 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 1.71 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.09607 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 531611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531611 -521.24905 -521.24905 179.64214 262.38151 -191.59352 468.13844 -521.24905 0 531700 -521.24971 -521.24971 -10.55949 -16.665463 -0.67178632 -14.34122 -521.24971 0 531800 -521.24972 -521.24972 0.13430214 0.24998769 0.39587219 -0.24295347 -521.24972 0 531900 -521.24972 -521.24972 0.24296073 0.65673699 0.44568258 -0.37353738 -521.24972 0 532000 -521.24972 -521.24972 -0.045465462 0.26068127 -0.10143377 -0.29564388 -521.24972 0 532100 -521.24972 -521.24972 -4.6085442e-05 0.00029975131 -0.00026291005 -0.00017509758 -521.24972 0 532200 -521.24972 -521.24972 5.1452466e-08 -9.9904651e-08 1.9529729e-07 5.8964759e-08 -521.24972 0 532300 -521.24972 -521.24972 3.9601903e-09 4.3002549e-09 1.8000532e-09 5.7802627e-09 -521.24972 0 532305 -521.24972 -521.24972 -9.8260652e-09 -1.7474523e-08 -4.5178912e-09 -7.4857819e-09 -521.24972 0 Loop time of 0.756456 on 1 procs for 694 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 = -521.24904745 -521.249718852 -521.249718852 Force two-norm initial, final = 0.437083 1.80201e-11 Force max component initial, final = 0.350078 1.30683e-11 Final line search alpha, max atom move = 1 1.30683e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64428 | 0.64428 | 0.64428 | 0.0 | 85.17 Neigh | 0.02617 | 0.02617 | 0.02617 | 0.0 | 3.46 Comm | 0.022011 | 0.022011 | 0.022011 | 0.0 | 2.91 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06316 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 532305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532305 -521.22449 -521.22449 226.37962 -125.21905 -40.945489 845.30339 -521.22449 0 532400 -521.22807 -521.22807 3.4474066 2.5347272 2.6870231 5.1204695 -521.22807 0 532500 -521.22808 -521.22808 -0.09023702 -0.063538341 -0.10452238 -0.10265034 -521.22808 0 532600 -521.22808 -521.22808 -0.34769095 -0.03051917 -0.73818322 -0.27437046 -521.22808 0 532700 -521.22808 -521.22808 -0.075578836 -0.38716804 0.19115621 -0.030724679 -521.22808 0 532800 -521.22808 -521.22808 -1.7579093e-05 -1.5601636e-05 2.5890401e-06 -3.9724684e-05 -521.22808 0 532900 -521.22808 -521.22808 -3.8032912e-07 -2.3478224e-07 -7.0619524e-07 -2.0000988e-07 -521.22808 0 532955 -521.22808 -521.22808 2.5537518e-08 2.719606e-08 3.3582522e-08 1.5833972e-08 -521.22808 0 Loop time of 0.835889 on 1 procs for 650 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 = -521.224494047 -521.228082827 -521.228082827 Force two-norm initial, final = 0.688025 4.30417e-11 Force max component initial, final = 0.632188 2.51204e-11 Final line search alpha, max atom move = 1 2.51204e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68602 | 0.68602 | 0.68602 | 0.0 | 82.07 Neigh | 0.063779 | 0.063779 | 0.063779 | 0.0 | 7.63 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.82 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.08 Other | | 0.06172 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 116 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 : 532955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532955 -521.1999 -521.1999 42.178591 -365.54798 -98.249504 590.33326 -521.1999 0 533000 -521.20228 -521.20228 -4.4140561 -0.69417682 -6.7532616 -5.7947299 -521.20228 0 533100 -521.20233 -521.20233 -0.52347303 -0.95457618 -0.92369576 0.30785285 -521.20233 0 533200 -521.20233 -521.20233 -0.00053536094 0.003661149 -0.00033818554 -0.0049290462 -521.20233 0 533300 -521.20233 -521.20233 5.2556258e-06 0.00018383296 0.00047407724 -0.00064214332 -521.20233 0 533400 -521.20233 -521.20233 2.9368749e-07 5.5560181e-07 -2.6058958e-07 5.8605023e-07 -521.20233 0 533470 -521.20233 -521.20233 5.768334e-08 4.5485583e-08 9.0140554e-08 3.7423883e-08 -521.20233 0 Loop time of 0.546193 on 1 procs for 515 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 = -521.199898109 -521.202331128 -521.202331128 Force two-norm initial, final = 0.567408 8.22055e-11 Force max component initial, final = 0.441578 6.74331e-11 Final line search alpha, max atom move = 1 6.74331e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46518 | 0.46518 | 0.46518 | 0.0 | 85.17 Neigh | 0.017517 | 0.017517 | 0.017517 | 0.0 | 3.21 Comm | 0.01604 | 0.01604 | 0.01604 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04687 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 533470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533470 -521.17193 -521.17193 -75.142156 -458.94767 -128.26341 361.78461 -521.17193 0 533500 -521.17347 -521.17347 -9.6412942 -9.9609156 -7.008314 -11.954653 -521.17347 0 533600 -521.17351 -521.17351 5.892027 3.1853492 3.6132161 10.877516 -521.17351 0 533700 -521.17351 -521.17351 0.0080812568 -0.0089878616 0.00030212216 0.03292951 -521.17351 0 533800 -521.17351 -521.17351 0.00010254362 9.3856444e-05 0.00011303325 0.00010074116 -521.17351 0 533900 -521.17351 -521.17351 -1.2365689e-08 1.7286087e-08 -7.5839211e-08 2.1456055e-08 -521.17351 0 534000 -521.17351 -521.17351 -8.5616143e-09 -2.6276878e-08 9.3331478e-10 -3.4127957e-10 -521.17351 0 534010 -521.17351 -521.17351 -1.5111736e-09 -4.2747848e-10 -2.6339024e-09 -1.4721399e-09 -521.17351 0 Loop time of 0.597399 on 1 procs for 540 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 = -521.171934633 -521.173507404 -521.173507404 Force two-norm initial, final = 0.483092 3.14424e-12 Force max component initial, final = 0.343337 1.97049e-12 Final line search alpha, max atom move = 1 1.97049e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49606 | 0.49606 | 0.49606 | 0.0 | 83.04 Neigh | 0.032352 | 0.032352 | 0.032352 | 0.0 | 5.42 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 3.04 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.0502 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 534010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534010 -521.1412 -521.1412 -114.43045 -436.6008 -141.22134 234.53078 -521.1412 0 534100 -521.14221 -521.14221 26.884449 31.004082 33.81948 15.829785 -521.14221 0 534200 -521.14222 -521.14222 -0.38091319 -1.4221156 -2.056752 2.336128 -521.14222 0 534300 -521.14222 -521.14222 -0.0041449414 0.015239607 -0.033914007 0.0062395763 -521.14222 0 534400 -521.14222 -521.14222 1.8820709e-05 2.0685523e-05 2.1700598e-05 1.4076005e-05 -521.14222 0 534500 -521.14222 -521.14222 -1.1687517e-08 1.3220552e-08 -1.5396742e-08 -3.288636e-08 -521.14222 0 534502 -521.14222 -521.14222 2.9393236e-07 -7.1448318e-08 3.513345e-07 6.019109e-07 -521.14222 0 Loop time of 0.619988 on 1 procs for 492 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 = -521.141195956 -521.142218783 -521.142218783 Force two-norm initial, final = 0.413958 5.25816e-10 Force max component initial, final = 0.326639 4.50274e-10 Final line search alpha, max atom move = 1 4.50274e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49013 | 0.49013 | 0.49013 | 0.0 | 79.06 Neigh | 0.06742 | 0.06742 | 0.06742 | 0.0 | 10.87 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 2.79 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.04447 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 534502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534502 -521.10933 -521.10933 -103.93928 -387.73212 -153.3762 229.29049 -521.10933 0 534600 -521.10999 -521.10999 -2.5338342 -0.7277903 0.94399882 -7.8177112 -521.10999 0 534700 -521.10999 -521.10999 0.05337932 -0.22792437 0.15169943 0.23636289 -521.10999 0 534800 -521.10999 -521.10999 0.047931802 -0.31621403 0.19770015 0.26230929 -521.10999 0 534900 -521.10999 -521.10999 -0.013557101 -0.38842323 0.30993523 0.037816696 -521.10999 0 534911 -521.10999 -521.10999 -0.033509989 -0.02074976 -0.022720515 -0.057059694 -521.10999 0 Loop time of 0.596132 on 1 procs for 409 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 = -521.109330868 -521.109994982 -521.109994982 Force two-norm initial, final = 0.375353 6.75348e-05 Force max component initial, final = 0.290089 4.26863e-05 Final line search alpha, max atom move = 1 4.26863e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51431 | 0.51431 | 0.51431 | 0.0 | 86.28 Neigh | 0.017657 | 0.017657 | 0.017657 | 0.0 | 2.96 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 2.28 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.07 Other | | 0.05008 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 534911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534911 -521.0797 -521.0797 -49.480389 -310.38092 -158.72568 320.66544 -521.0797 0 535000 -521.08016 -521.08016 -10.164623 -6.7741493 -22.731734 -0.98798552 -521.08016 0 535100 -521.08016 -521.08016 0.0019653949 -0.045125191 0.038243813 0.012777562 -521.08016 0 535178 -521.08016 -521.08016 0.0014598533 -4.5282254e-05 0.018093877 -0.013669035 -521.08016 0 Loop time of 0.302246 on 1 procs for 267 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 = -521.079704968 -521.080156392 -521.080156392 Force two-norm initial, final = 0.364972 1.78647e-05 Force max component initial, final = 0.239919 1.35385e-05 Final line search alpha, max atom move = 1 1.35385e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24114 | 0.24114 | 0.24114 | 0.0 | 79.78 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 9.08 Comm | 0.0096183 | 0.0096183 | 0.0096183 | 0.0 | 3.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.09 Other | | 0.02373 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 535178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535178 -521.0568 -521.0568 79.511781 -103.25155 -122.56606 464.35295 -521.0568 0 535200 -521.05713 -521.05713 -44.307822 -148.4422 -3.4513303 18.970069 -521.05713 0 535300 -521.05719 -521.05719 -15.265727 -14.63048 -21.816237 -9.3504646 -521.05719 0 535400 -521.05719 -521.05719 0.02033649 0.050362421 -0.015393056 0.026040106 -521.05719 0 535500 -521.05719 -521.05719 0.01970354 -0.025392747 0.061580909 0.022922457 -521.05719 0 535600 -521.05719 -521.05719 0.012630771 0.013083277 -0.0038843987 0.028693434 -521.05719 0 535700 -521.05719 -521.05719 0.030695461 0.042041077 0.018530963 0.031514344 -521.05719 0 535800 -521.05719 -521.05719 0.025435317 0.0068236607 0.033304212 0.036178078 -521.05719 0 535836 -521.05719 -521.05719 0.015061697 0.01187663 0.0078862964 0.025422165 -521.05719 0 Loop time of 0.701279 on 1 procs for 658 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 = -521.056799264 -521.057189057 -521.057189057 Force two-norm initial, final = 0.373232 2.23281e-05 Force max component initial, final = 0.347438 1.90197e-05 Final line search alpha, max atom move = 1 1.90197e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60545 | 0.60545 | 0.60545 | 0.0 | 86.34 Neigh | 0.015078 | 0.015078 | 0.015078 | 0.0 | 2.15 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 2.81 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.06031 | | | 8.60 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: 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 = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535836 -521.04482 -521.04482 276.61359 267.53811 -28.532455 590.83512 -521.04482 0 535900 -521.04522 -521.04522 13.341123 4.1775814 9.7750404 26.070747 -521.04522 0 536000 -521.04524 -521.04524 -0.6560088 -0.85331944 -1.7195221 0.60481515 -521.04524 0 536100 -521.04524 -521.04524 0.048860381 0.15278548 -0.12056844 0.1143641 -521.04524 0 536200 -521.04524 -521.04524 -0.059695397 -0.082297059 -0.013603479 -0.083185654 -521.04524 0 536300 -521.04524 -521.04524 -0.00023553498 -0.0002611997 -0.00043553576 -9.8694881e-06 -521.04524 0 536362 -521.04524 -521.04524 -2.6269553e-07 -2.8086438e-07 -2.7866232e-07 -2.285599e-07 -521.04524 0 Loop time of 0.701798 on 1 procs for 526 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 = -521.044819727 -521.045236504 -521.045236504 Force two-norm initial, final = 0.488994 3.8067e-10 Force max component initial, final = 0.442105 2.10178e-10 Final line search alpha, max atom move = 1 2.10178e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53913 | 0.53913 | 0.53913 | 0.0 | 76.82 Neigh | 0.085369 | 0.085369 | 0.085369 | 0.0 | 12.16 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 2.51 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.05904 | | | 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: 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 = 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 : 536362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536362 -521.04607 -521.04607 424.93417 623.74713 68.669139 582.38624 -521.04607 0 536400 -521.04639 -521.04639 -14.55985 24.036474 -32.916045 -34.799979 -521.04639 0 536500 -521.04642 -521.04642 -0.16171213 -1.8831299 0.77194271 0.62605085 -521.04642 0 536600 -521.04642 -521.04642 2.1411279 0.3692064 2.2676865 3.7864907 -521.04642 0 536700 -521.04642 -521.04642 0.24939048 0.51129585 -0.28201119 0.51888679 -521.04642 0 536800 -521.04642 -521.04642 0.15349909 0.39080884 -0.12966389 0.19935233 -521.04642 0 536900 -521.04642 -521.04642 0.55945153 0.56151817 0.78459039 0.33224604 -521.04642 0 537000 -521.04642 -521.04642 0.17179253 0.25746583 0.36145479 -0.10354302 -521.04642 0 537100 -521.04642 -521.04642 -0.23285482 -0.17881111 -0.28369288 -0.23606046 -521.04642 0 537200 -521.04642 -521.04642 -0.022902303 -0.04972291 -0.0037732855 -0.015210714 -521.04642 0 537300 -521.04642 -521.04642 -0.0048438748 0.053844926 -0.02716889 -0.04120766 -521.04642 0 537400 -521.04642 -521.04642 -0.0081719585 -0.015812812 0.0018520965 -0.01055516 -521.04642 0 537500 -521.04642 -521.04642 1.3830181e-06 -1.98092e-05 -7.4035841e-05 9.7994095e-05 -521.04642 0 537600 -521.04642 -521.04642 -2.5431947e-08 -2.3730246e-07 7.5859138e-08 8.514748e-08 -521.04642 0 537617 -521.04642 -521.04642 -7.9825056e-08 -7.8454689e-08 -5.4054869e-08 -1.0696561e-07 -521.04642 0 Loop time of 1.66018 on 1 procs for 1255 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 = -521.046070149 -521.046420276 -521.046420276 Force two-norm initial, final = 0.642415 1.07668e-10 Force max component initial, final = 0.466789 8.00524e-11 Final line search alpha, max atom move = 1 8.00524e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 87.34 Neigh | 0.022574 | 0.022574 | 0.022574 | 0.0 | 1.36 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 2.34 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.08 Other | | 0.1471 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 537617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537617 -521.05939 -521.05939 384.68597 719.25467 87.194166 347.60906 -521.05939 0 537700 -521.05956 -521.05956 8.9027241 8.4835863 3.389958 14.834628 -521.05956 0 537800 -521.05956 -521.05956 -2.1798451 -2.3535205 -1.3577483 -2.8282666 -521.05956 0 537900 -521.05956 -521.05956 -1.0772237 -1.9427208 -0.6314889 -0.65746139 -521.05956 0 538000 -521.05957 -521.05957 -0.5202405 -0.52584645 -0.7567123 -0.27816274 -521.05957 0 538100 -521.05957 -521.05957 -0.016608999 0.00096924647 -0.0099757827 -0.040820462 -521.05957 0 538183 -521.05957 -521.05957 -6.1613452e-06 -2.4659838e-07 -8.6084765e-06 -9.6289608e-06 -521.05957 0 Loop time of 0.861784 on 1 procs for 566 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 = -521.059391997 -521.059565383 -521.059565383 Force two-norm initial, final = 0.602906 1.21582e-08 Force max component initial, final = 0.538343 7.20763e-09 Final line search alpha, max atom move = 1 7.20763e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71417 | 0.71417 | 0.71417 | 0.0 | 82.87 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.87 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 2.33 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.1019 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 538183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538183 -521.08086 -521.08086 170.24243 547.59975 19.809041 -56.681509 -521.08086 0 538200 -521.08116 -521.08116 24.765154 22.72351 -48.929671 100.50162 -521.08116 0 538300 -521.08119 -521.08119 -1.4450046 -1.7168116 -2.0543635 -0.56383888 -521.08119 0 538400 -521.08119 -521.08119 -0.049687635 0.29196434 -0.072309027 -0.36871822 -521.08119 0 538500 -521.08119 -521.08119 -0.22261554 -0.21677851 -0.2546483 -0.19641981 -521.08119 0 538600 -521.08119 -521.08119 0.011735027 0.012367545 0.013960667 0.0088768694 -521.08119 0 538700 -521.08119 -521.08119 3.5869525e-08 2.8886556e-08 5.2241978e-08 2.648004e-08 -521.08119 0 538756 -521.08119 -521.08119 -2.9637256e-08 -5.8420033e-08 6.8351404e-08 -9.8843138e-08 -521.08119 0 Loop time of 0.828547 on 1 procs for 573 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 = -521.080859488 -521.081188708 -521.081188708 Force two-norm initial, final = 0.419151 1.03163e-10 Force max component initial, final = 0.409907 7.39958e-11 Final line search alpha, max atom move = 1 7.39958e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68166 | 0.68166 | 0.68166 | 0.0 | 82.27 Neigh | 0.039447 | 0.039447 | 0.039447 | 0.0 | 4.76 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 2.38 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.0869 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 538756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538756 -521.10757 -521.10757 -68.843851 332.4963 -66.834414 -472.19344 -521.10757 0 538800 -521.10863 -521.10863 -27.968381 -28.003656 -23.042379 -32.859109 -521.10863 0 538900 -521.10867 -521.10867 1.4886801 2.5053066 3.0911133 -1.1303797 -521.10867 0 539000 -521.10867 -521.10867 1.3537451 1.3026973 0.66977353 2.0887643 -521.10867 0 539100 -521.10867 -521.10867 0.93850852 1.0865807 0.5238902 1.2050547 -521.10867 0 539200 -521.10867 -521.10867 7.6269134 6.2719143 10.510918 6.0979075 -521.10867 0 539233 -521.10867 -521.10867 -0.20769309 -0.2079293 -0.20007076 -0.21507921 -521.10867 0 Loop time of 0.777414 on 1 procs for 477 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 = -521.107569615 -521.108670556 -521.108670556 Force two-norm initial, final = 0.452615 0.000281776 Force max component initial, final = 0.353463 0.000161012 Final line search alpha, max atom move = 1 0.000161012 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58054 | 0.58054 | 0.58054 | 0.0 | 74.68 Neigh | 0.089726 | 0.089726 | 0.089726 | 0.0 | 11.54 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 3.96 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.07562 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 539233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539233 -521.13962 -521.13962 -222.18821 233.3378 -113.68185 -786.22058 -521.13962 0 539300 -521.14178 -521.14178 -4.0372129 -3.7797137 0.37512133 -8.7070464 -521.14178 0 539400 -521.1418 -521.1418 1.0340325 0.86021289 1.2606808 0.98120385 -521.1418 0 539500 -521.1418 -521.1418 0.21557421 0.20190182 0.15647464 0.28834618 -521.1418 0 539600 -521.1418 -521.1418 -0.60117493 -0.62581946 -0.64306533 -0.53463999 -521.1418 0 539700 -521.1418 -521.1418 -0.096554177 0.098280447 -0.31314943 -0.074793542 -521.1418 0 539800 -521.1418 -521.1418 -0.088583144 -0.1538042 -0.016675342 -0.095269892 -521.1418 0 539900 -521.1418 -521.1418 -0.0042714824 -0.013052833 0.033179392 -0.032941006 -521.1418 0 540000 -521.1418 -521.1418 -0.0040764964 -0.0035799326 -0.0053418568 -0.0033076997 -521.1418 0 540100 -521.1418 -521.1418 -2.9396475e-06 -8.3845959e-06 -1.3394237e-06 9.0507713e-07 -521.1418 0 540196 -521.1418 -521.1418 -1.4968509e-08 -7.2086375e-09 -2.1500497e-08 -1.6196393e-08 -521.1418 0 Loop time of 1.28425 on 1 procs for 963 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 = -521.139621752 -521.141795972 -521.141795972 Force two-norm initial, final = 0.641871 3.09669e-11 Force max component initial, final = 0.588468 1.609e-11 Final line search alpha, max atom move = 1 1.609e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 86.11 Neigh | 0.041479 | 0.041479 | 0.041479 | 0.0 | 3.23 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 2.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.08 Other | | 0.1029 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 540196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540196 -521.17804 -521.17804 -289.16042 213.08667 -109.68609 -970.88185 -521.17804 0 540200 -521.17835 -521.17835 -960.89552 -1396.7113 -1181.0639 -304.91137 -521.17835 0 540300 -521.18118 -521.18118 -9.0581577 -12.841537 -15.824299 1.4913626 -521.18118 0 540400 -521.18119 -521.18119 -0.20144036 -0.4835293 -0.18943956 0.068647785 -521.18119 0 540500 -521.18119 -521.18119 -0.499877 -1.1834923 -0.12561377 -0.19052489 -521.18119 0 540600 -521.18119 -521.18119 -0.0098934914 0.010583969 -0.011057206 -0.029207237 -521.18119 0 540700 -521.18119 -521.18119 -2.372779e-06 -2.425222e-06 -7.4734562e-06 2.7803413e-06 -521.18119 0 540776 -521.18119 -521.18119 -1.3077232e-09 -1.4050749e-08 9.9637234e-09 1.638566e-10 -521.18119 0 Loop time of 0.796513 on 1 procs for 580 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.1780399 -521.1811877 -521.1811877 Force two-norm initial, final = 0.774805 2.41388e-11 Force max component initial, final = 0.726553 1.05113e-11 Final line search alpha, max atom move = 1 1.05113e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65382 | 0.65382 | 0.65382 | 0.0 | 82.09 Neigh | 0.049138 | 0.049138 | 0.049138 | 0.0 | 6.17 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.07274 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 540776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540776 -521.22201 -521.22201 -333.52896 140.79369 -84.547457 -1056.8331 -521.22201 0 540800 -521.22562 -521.22562 224.35811 302.62607 404.5731 -34.124837 -521.22562 0 540900 -521.22594 -521.22594 -2.2803608 3.1852403 -7.774025 -2.2522979 -521.22594 0 541000 -521.22594 -521.22594 2.8764359 -0.66960774 6.6226721 2.6762432 -521.22594 0 541100 -521.22594 -521.22594 0.60227157 1.3006653 0.049688811 0.45646063 -521.22594 0 541200 -521.22594 -521.22594 0.06244366 0.050044495 0.051415305 0.085871179 -521.22594 0 541300 -521.22594 -521.22594 0.025014899 -0.036333923 0.092866398 0.018512222 -521.22594 0 541345 -521.22594 -521.22594 -0.066386857 0.074397565 -0.2343799 -0.039178239 -521.22594 0 Loop time of 0.739125 on 1 procs for 569 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 = -521.222010775 -521.225942735 -521.225942735 Force two-norm initial, final = 0.832242 0.000203675 Force max component initial, final = 0.790705 0.000175316 Final line search alpha, max atom move = 1 0.000175316 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60296 | 0.60296 | 0.60296 | 0.0 | 81.58 Neigh | 0.0535 | 0.0535 | 0.0535 | 0.0 | 7.24 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 2.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.08 Other | | 0.05988 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 541345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541345 -521.26815 -521.26815 -396.92585 -28.727111 -68.243938 -1093.8065 -521.26815 0 541400 -521.27263 -521.27263 -12.462331 4.3986841 -22.908767 -18.876909 -521.27263 0 541500 -521.27273 -521.27273 0.63268099 1.0712034 0.6198533 0.20698627 -521.27273 0 541600 -521.27273 -521.27273 0.062518975 0.17650292 0.036791042 -0.025737035 -521.27273 0 541700 -521.27273 -521.27273 0.0078526107 0.034527317 -0.027178296 0.016208811 -521.27273 0 541800 -521.27273 -521.27273 -1.4963577e-05 2.2369059e-05 1.2341529e-05 -7.9601319e-05 -521.27273 0 541849 -521.27273 -521.27273 3.5200037e-07 2.2637984e-06 3.7295087e-06 -4.9373059e-06 -521.27273 0 Loop time of 0.711056 on 1 procs for 504 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 = -521.268146182 -521.272727179 -521.272727179 Force two-norm initial, final = 0.857891 1.42077e-08 Force max component initial, final = 0.818179 3.69355e-09 Final line search alpha, max atom move = 1 3.69355e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55683 | 0.55683 | 0.55683 | 0.0 | 78.31 Neigh | 0.076488 | 0.076488 | 0.076488 | 0.0 | 10.76 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.05592 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 541849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541849 -521.31202 -521.31202 -441.69984 -171.85438 -57.800267 -1095.4449 -521.31202 0 541900 -521.31664 -521.31664 -109.28297 -24.002231 -52.806879 -251.0398 -521.31664 0 542000 -521.31694 -521.31694 -2.1331696 0.98045983 1.3159657 -8.6959343 -521.31694 0 542097 -521.31694 -521.31694 0.050330443 0.10807791 0.032292975 0.01062044 -521.31694 0 Loop time of 0.360526 on 1 procs for 248 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 = -521.312020209 -521.316944261 -521.316944261 Force two-norm initial, final = 0.871089 0.000219769 Force max component initial, final = 0.819201 8.07982e-05 Final line search alpha, max atom move = 1 8.07982e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28087 | 0.28087 | 0.28087 | 0.0 | 77.91 Neigh | 0.042346 | 0.042346 | 0.042346 | 0.0 | 11.75 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 3.05 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.07 Other | | 0.02604 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 542097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542097 -521.35026 -521.35026 -425.68984 -168.81453 -36.20298 -1072.052 -521.35026 0 542100 -521.35047 -521.35047 496.98799 308.60145 221.26072 961.1018 -521.35047 0 542200 -521.35503 -521.35503 -5.8813011 -11.270811 -0.16404487 -6.2090475 -521.35503 0 542300 -521.35503 -521.35503 -1.0698797 -0.85853238 -1.727436 -0.62367074 -521.35503 0 542400 -521.35503 -521.35503 -0.0035695057 0.0049579232 0.011217617 -0.026884057 -521.35503 0 542452 -521.35503 -521.35503 0.0021609647 0.0020560037 0.0018898369 0.0025370537 -521.35503 0 Loop time of 0.550886 on 1 procs for 355 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 = -521.350255175 -521.35503067 -521.35503067 Force two-norm initial, final = 0.851129 2.86749e-06 Force max component initial, final = 0.801498 1.89697e-06 Final line search alpha, max atom move = 1 1.89697e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43429 | 0.43429 | 0.43429 | 0.0 | 78.83 Neigh | 0.051232 | 0.051232 | 0.051232 | 0.0 | 9.30 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 4.80 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.03841 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 542452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542452 -521.3825 -521.3825 -385.77912 -108.7356 13.572441 -1062.1742 -521.3825 0 542500 -521.38663 -521.38663 -45.413683 -51.386493 -147.98449 63.129935 -521.38663 0 542600 -521.38678 -521.38678 6.5463991 5.1304066 5.7143329 8.7944577 -521.38678 0 542700 -521.38678 -521.38678 -0.1653883 -0.47935683 -0.056792799 0.039984725 -521.38678 0 542800 -521.38678 -521.38678 -0.012482797 -0.046083435 0.0059415123 0.0026935324 -521.38678 0 542900 -521.38678 -521.38678 -0.0003138522 -0.00029308715 -0.00032623191 -0.00032223755 -521.38678 0 542989 -521.38678 -521.38678 -2.9428249e-08 1.6750144e-08 -2.6965778e-08 -7.8069114e-08 -521.38678 0 Loop time of 0.804339 on 1 procs for 537 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 = -521.382498728 -521.386778795 -521.386778795 Force two-norm initial, final = 0.831136 1.04108e-10 Force max component initial, final = 0.793906 5.83589e-11 Final line search alpha, max atom move = 1 5.83589e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62727 | 0.62727 | 0.62727 | 0.0 | 77.99 Neigh | 0.07266 | 0.07266 | 0.07266 | 0.0 | 9.03 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.50 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.07 Other | | 0.0836 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 542989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542989 -521.41216 -521.41216 -426.20211 -277.83654 88.622433 -1089.3922 -521.41216 0 543000 -521.4148 -521.4148 -45.270259 -128.72149 168.78333 -175.87262 -521.4148 0 543100 -521.41589 -521.41589 -23.3699 -66.736804 28.480379 -31.853273 -521.41589 0 543200 -521.41592 -521.41592 0.093672215 0.37309501 -0.66482952 0.57275116 -521.41592 0 543300 -521.41592 -521.41592 0.11434443 0.13610914 0.16202992 0.04489422 -521.41592 0 543400 -521.41592 -521.41592 -0.0025180361 0.00035100484 -0.0059164373 -0.001988676 -521.41592 0 543500 -521.41592 -521.41592 -0.00011873019 0.0026555227 -0.0033630456 0.00035133231 -521.41592 0 543600 -521.41592 -521.41592 -9.1305582e-06 3.0989511e-05 -5.6801956e-05 -1.5792292e-06 -521.41592 0 543644 -521.41592 -521.41592 -3.0755494e-05 -0.00011905581 7.8825509e-05 -5.2036185e-05 -521.41592 0 Loop time of 0.860499 on 1 procs for 655 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 = -521.412162356 -521.415924184 -521.415924184 Force two-norm initial, final = 0.866967 1.33353e-07 Force max component initial, final = 0.814038 8.89387e-08 Final line search alpha, max atom move = 1 8.89387e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7386 | 0.7386 | 0.7386 | 0.0 | 85.83 Neigh | 0.030081 | 0.030081 | 0.030081 | 0.0 | 3.50 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.63 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.08 Other | | 0.0683 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 543644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543644 -521.44381 -521.44381 -543.45851 -711.92884 157.32046 -1075.7671 -521.44381 0 543700 -521.44668 -521.44668 8.9135281 -55.475498 122.71419 -40.498105 -521.44668 0 543800 -521.44684 -521.44684 -7.9962738 -7.3279887 -15.929085 -0.7317474 -521.44684 0 543900 -521.44684 -521.44684 -1.3221466 0.14343726 -2.1894941 -1.920383 -521.44684 0 544000 -521.44684 -521.44684 1.9236624 2.8321503 2.5689677 0.36986929 -521.44684 0 544100 -521.44684 -521.44684 0.11008222 0.57131167 -0.44844902 0.20738401 -521.44684 0 544200 -521.44684 -521.44684 0.00054934388 0.052610109 -0.16344621 0.11248413 -521.44684 0 544300 -521.44684 -521.44684 -0.22511591 -0.2742088 -0.19560027 -0.20553866 -521.44684 0 544400 -521.44684 -521.44684 -0.04957904 -0.12744942 -0.068355819 0.047068115 -521.44684 0 544500 -521.44684 -521.44684 -1.3521806e-05 -1.8699043e-05 -1.1476602e-05 -1.0389772e-05 -521.44684 0 544549 -521.44684 -521.44684 -1.4973295e-08 8.7846086e-09 -4.2853809e-08 -1.0850685e-08 -521.44684 0 Loop time of 1.17163 on 1 procs for 905 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 = -521.443813949 -521.446843925 -521.446843925 Force two-norm initial, final = 0.985875 4.91031e-11 Force max component initial, final = 0.80363 3.19974e-11 Final line search alpha, max atom move = 1 3.19974e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 86.66 Neigh | 0.03464 | 0.03464 | 0.03464 | 0.0 | 2.96 Comm | 0.030119 | 0.030119 | 0.030119 | 0.0 | 2.57 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.09036 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 544549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544549 -521.47811 -521.47811 -541.4209 -997.63365 209.81568 -836.44475 -521.47811 0 544600 -521.47959 -521.47959 -94.3503 -45.250284 -37.998825 -199.80179 -521.47959 0 544700 -521.4797 -521.4797 -3.3915307 5.2624454 2.2545801 -17.691618 -521.4797 0 544800 -521.4797 -521.4797 -1.0352959 -1.3451517 -0.19474955 -1.5659866 -521.4797 0 544900 -521.4797 -521.4797 -0.72750046 -1.5181251 -0.67510588 0.010729614 -521.4797 0 545000 -521.4797 -521.4797 -0.012368435 -0.0097586905 -0.02367559 -0.0036710246 -521.4797 0 545100 -521.4797 -521.4797 -0.033174123 -0.011661977 -0.052771522 -0.03508887 -521.4797 0 545200 -521.4797 -521.4797 -0.041585597 -0.026918367 -0.071606169 -0.026232254 -521.4797 0 545300 -521.4797 -521.4797 -0.0012440669 0.019578565 -0.042776278 0.019465512 -521.4797 0 545400 -521.4797 -521.4797 3.4427535e-06 3.6790143e-06 3.6812526e-06 2.9679937e-06 -521.4797 0 545405 -521.4797 -521.4797 1.3074221e-05 -2.9826032e-06 3.6494079e-05 5.7111881e-06 -521.4797 0 Loop time of 1.08846 on 1 procs for 856 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 = -521.478108423 -521.479702499 -521.479702499 Force two-norm initial, final = 0.991782 2.7777e-08 Force max component initial, final = 0.745037 2.72415e-08 Final line search alpha, max atom move = 1 2.72415e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93365 | 0.93365 | 0.93365 | 0.0 | 85.78 Neigh | 0.034727 | 0.034727 | 0.034727 | 0.0 | 3.19 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 2.72 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.09 Other | | 0.08941 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 545405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545405 -521.5085 -521.5085 -294.44221 -807.88264 250.48623 -325.93021 -521.5085 0 545500 -521.50881 -521.50881 1.6015912 1.2878095 2.4057504 1.1112137 -521.50881 0 545600 -521.50882 -521.50882 -0.1526261 0.047366419 -0.27428151 -0.2309632 -521.50882 0 545700 -521.50882 -521.50882 -0.065872315 0.83855473 -0.8336416 -0.20253008 -521.50882 0 545800 -521.50882 -521.50882 -9.2313691e-06 -1.6756032e-05 -4.3108485e-06 -6.6272267e-06 -521.50882 0 545900 -521.50882 -521.50882 -1.2254437e-08 4.409483e-08 -3.0258398e-08 -5.0599744e-08 -521.50882 0 545911 -521.50882 -521.50882 1.3082647e-07 4.029586e-08 1.5140906e-07 2.0077449e-07 -521.50882 0 Loop time of 0.604974 on 1 procs for 506 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 = -521.508499659 -521.508815471 -521.508815471 Force two-norm initial, final = 0.678205 1.90377e-10 Force max component initial, final = 0.603182 1.49896e-10 Final line search alpha, max atom move = 1 1.49896e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51613 | 0.51613 | 0.51613 | 0.0 | 85.32 Neigh | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.01 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 2.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05281 | | | 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: 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 : 545911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545911 -521.52717 -521.52717 69.035872 -315.93907 261.96134 261.08535 -521.52717 0 546000 -521.52761 -521.52761 -0.92738341 0.26491906 0.58115263 -3.6282219 -521.52761 0 546100 -521.52761 -521.52761 1.5518805 1.1980147 1.6569475 1.8006793 -521.52761 0 546200 -521.52761 -521.52761 0.0061128382 0.019371997 -0.0084644634 0.0074309814 -521.52761 0 546300 -521.52761 -521.52761 7.8887442e-05 7.8887249e-05 8.7883023e-05 6.9892053e-05 -521.52761 0 546400 -521.52761 -521.52761 -2.8390224e-08 -6.5391678e-08 -5.0001261e-08 3.0222268e-08 -521.52761 0 546426 -521.52761 -521.52761 -1.6122648e-09 -1.404651e-09 -2.3366365e-09 -1.0955069e-09 -521.52761 0 Loop time of 0.78637 on 1 procs for 515 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 = -521.527170275 -521.527611684 -521.527611684 Force two-norm initial, final = 0.372486 3.02415e-12 Force max component initial, final = 0.235862 1.74433e-12 Final line search alpha, max atom move = 1 1.74433e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67836 | 0.67836 | 0.67836 | 0.0 | 86.26 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 3.69 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.36 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.05972 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 546426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546426 -521.53086 -521.53086 362.21004 151.13491 218.0952 717.40002 -521.53086 0 546500 -521.53232 -521.53232 7.2811302 -11.566725 23.170998 10.239117 -521.53232 0 546600 -521.53235 -521.53235 1.5886702 1.6230608 0.72830202 2.4146478 -521.53235 0 546700 -521.53235 -521.53235 -0.41045861 -0.31069306 -0.28417207 -0.63651071 -521.53235 0 546800 -521.53235 -521.53235 0.027338107 -0.14749043 -0.11774019 0.34724494 -521.53235 0 546900 -521.53235 -521.53235 0.0016485318 0.0026558931 0.0019019461 0.0003877563 -521.53235 0 547000 -521.53235 -521.53235 -2.1481894e-07 -1.6207398e-06 1.2503816e-06 -2.7409862e-07 -521.53235 0 547100 -521.53235 -521.53235 -9.1008216e-09 -4.993345e-09 2.5941723e-10 -2.2568537e-08 -521.53235 0 Loop time of 1.61173 on 1 procs for 674 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 = -521.530856724 -521.532347154 -521.532347154 Force two-norm initial, final = 0.591532 1.94784e-11 Force max component initial, final = 0.535599 1.68486e-11 Final line search alpha, max atom move = 1 1.68486e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 79.43 Neigh | 0.11102 | 0.11102 | 0.11102 | 0.0 | 6.89 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 4.00 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.016482 | 0.016482 | 0.016482 | 0.0 | 1.02 Other | | 0.1394 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547100 -521.5189 -521.5189 494.33908 383.39279 126.22716 973.39728 -521.5189 0 547200 -521.52124 -521.52124 -4.0356511 -4.1346034 -4.6924534 -3.2798964 -521.52124 0 547300 -521.52124 -521.52124 -0.20120995 -1.7534438 1.4481779 -0.2983639 -521.52124 0 547400 -521.52124 -521.52124 0.012546624 -0.017389284 0.17442989 -0.11940073 -521.52124 0 547500 -521.52124 -521.52124 1.1191635e-05 -5.6661202e-05 6.339616e-05 2.6839947e-05 -521.52124 0 547597 -521.52124 -521.52124 7.3693722e-09 1.0747648e-08 7.6024357e-09 3.7580333e-09 -521.52124 0 Loop time of 0.790768 on 1 procs for 497 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.518895995 -521.521240869 -521.521240869 Force two-norm initial, final = 0.810368 2.16585e-11 Force max component initial, final = 0.726833 8.02673e-12 Final line search alpha, max atom move = 1 8.02673e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5887 | 0.5887 | 0.5887 | 0.0 | 74.45 Neigh | 0.10604 | 0.10604 | 0.10604 | 0.0 | 13.41 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 2.22 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.07794 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 102 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 : 547597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547597 -521.4919 -521.4919 515.79574 410.60581 44.190331 1092.5911 -521.4919 0 547600 -521.49204 -521.49204 262.18277 268.1278 281.87654 236.54398 -521.49204 0 547700 -521.49457 -521.49457 -16.592623 -23.046233 -10.268844 -16.462792 -521.49457 0 547800 -521.49457 -521.49457 -0.77102397 -1.4454364 -1.9313911 1.0637556 -521.49457 0 547900 -521.49457 -521.49457 -1.9438538e-05 -0.00044229898 9.4681318e-05 0.00028930205 -521.49457 0 548000 -521.49457 -521.49457 2.7547843e-07 1.5466024e-07 2.5448366e-07 4.1729138e-07 -521.49457 0 548007 -521.49457 -521.49457 -6.4334804e-08 1.0144089e-07 -1.9434454e-07 -1.0010076e-07 -521.49457 0 Loop time of 0.522517 on 1 procs for 410 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 = -521.491895504 -521.49457404 -521.49457404 Force two-norm initial, final = 0.896043 1.87274e-10 Force max component initial, final = 0.815991 1.45188e-10 Final line search alpha, max atom move = 1 1.45188e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42435 | 0.42435 | 0.42435 | 0.0 | 81.21 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 7.77 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 2.94 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.04161 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 548007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548007 -521.45306 -521.45306 530.92334 393.24468 40.077279 1159.4481 -521.45306 0 548100 -521.45578 -521.45578 2.1850138 0.92144074 0.42245955 5.2111412 -521.45578 0 548200 -521.45579 -521.45579 1.5968323 1.1965533 0.8678282 2.7261155 -521.45579 0 548278 -521.45579 -521.45579 0.0013068193 -0.00098478684 0.0034600511 0.0014451935 -521.45579 0 Loop time of 0.383028 on 1 procs for 271 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 = -521.453057373 -521.455790561 -521.455790561 Force two-norm initial, final = 0.936667 1.33921e-05 Force max component initial, final = 0.866094 3.42303e-06 Final line search alpha, max atom move = 1 3.42303e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2831 | 0.2831 | 0.2831 | 0.0 | 73.91 Neigh | 0.057225 | 0.057225 | 0.057225 | 0.0 | 14.94 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 3.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.07 Other | | 0.02952 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 548278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548278 -521.40861 -521.40861 581.61062 441.46564 127.3318 1176.0344 -521.40861 0 548300 -521.4109 -521.4109 65.841901 32.630429 60.281241 104.61403 -521.4109 0 548400 -521.4112 -521.4112 -0.20122172 -0.39145183 -0.46411263 0.2518993 -521.4112 0 548500 -521.41121 -521.41121 2.397198 1.122375 3.4372791 2.6319398 -521.41121 0 548600 -521.41121 -521.41121 -0.00390413 -0.039560019 -0.068076088 0.095923717 -521.41121 0 548700 -521.41121 -521.41121 -1.2094354e-06 2.258569e-07 -2.7123669e-06 -1.1417962e-06 -521.41121 0 548800 -521.41121 -521.41121 1.7505285e-08 1.1753658e-08 3.7737992e-08 3.0242049e-09 -521.41121 0 548808 -521.41121 -521.41121 2.0448294e-08 7.3573032e-09 3.1750047e-08 2.2237531e-08 -521.41121 0 Loop time of 0.841183 on 1 procs for 530 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 = -521.408607913 -521.411206333 -521.411206333 Force two-norm initial, final = 0.961692 2.96846e-11 Force max component initial, final = 0.878665 2.37298e-11 Final line search alpha, max atom move = 1 2.37298e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68394 | 0.68394 | 0.68394 | 0.0 | 81.31 Neigh | 0.063414 | 0.063414 | 0.063414 | 0.0 | 7.54 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 4.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.05692 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 548808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548808 -521.36532 -521.36532 599.4205 502.64368 232.79792 1062.8199 -521.36532 0 548900 -521.36739 -521.36739 -24.959381 -13.035323 -19.592288 -42.250534 -521.36739 0 549000 -521.36739 -521.36739 -1.7961547 -1.1500609 -1.0015719 -3.2368313 -521.36739 0 549100 -521.36739 -521.36739 -0.63991605 -0.74293204 -0.69527313 -0.48154299 -521.36739 0 549200 -521.36739 -521.36739 -0.048594721 -0.039461452 -0.044694846 -0.061627865 -521.36739 0 549300 -521.36739 -521.36739 -3.0253281e-06 6.3663099e-05 -5.6168344e-05 -1.657074e-05 -521.36739 0 549400 -521.36739 -521.36739 1.3559203e-06 5.2884774e-06 4.7293668e-07 -1.6936533e-06 -521.36739 0 549497 -521.36739 -521.36739 -8.3853914e-08 -8.1195083e-08 -1.3555056e-07 -3.4816102e-08 -521.36739 0 Loop time of 1.02001 on 1 procs for 689 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 = -521.365324938 -521.367393378 -521.367393378 Force two-norm initial, final = 0.910075 1.23353e-10 Force max component initial, final = 0.794258 1.0133e-10 Final line search alpha, max atom move = 1 1.0133e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84797 | 0.84797 | 0.84797 | 0.0 | 83.13 Neigh | 0.035492 | 0.035492 | 0.035492 | 0.0 | 3.48 Comm | 0.040069 | 0.040069 | 0.040069 | 0.0 | 3.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.09557 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 549497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549497 -521.327 -521.327 491.33668 437.24848 255.6624 781.09914 -521.327 0 549500 -521.32706 -521.32706 129.59677 136.83287 167.43404 84.523396 -521.32706 0 549600 -521.32815 -521.32815 3.6304036 4.2547785 0.10341185 6.5330205 -521.32815 0 549700 -521.32816 -521.32816 -0.3683245 -0.23313415 -0.43419728 -0.43764209 -521.32816 0 549800 -521.32816 -521.32816 -0.58603673 -0.92109456 -0.72086912 -0.1161465 -521.32816 0 549900 -521.32816 -521.32816 0.07401075 0.21499024 0.032979171 -0.025937165 -521.32816 0 550000 -521.32816 -521.32816 -0.015282474 0.043357531 -0.064373127 -0.024831825 -521.32816 0 550055 -521.32816 -521.32816 -0.019151902 -0.010610816 0.029150633 -0.075995522 -521.32816 0 Loop time of 0.944038 on 1 procs for 558 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 = -521.326999567 -521.328156327 -521.328156327 Force two-norm initial, final = 0.705816 6.17938e-05 Force max component initial, final = 0.583859 5.68063e-05 Final line search alpha, max atom move = 1 5.68063e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71386 | 0.71386 | 0.71386 | 0.0 | 75.62 Neigh | 0.13067 | 0.13067 | 0.13067 | 0.0 | 13.84 Comm | 0.0197 | 0.0197 | 0.0197 | 0.0 | 2.09 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.07915 | | | 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: 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 = 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 : 550055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550055 -521.29402 -521.29402 271.31443 216.95625 166.0707 430.91634 -521.29402 0 550100 -521.29437 -521.29437 -14.39509 21.564711 -36.167508 -28.582473 -521.29437 0 550200 -521.29438 -521.29438 0.64350383 1.9182215 0.33848724 -0.32619727 -521.29438 0 550300 -521.29438 -521.29438 0.31226553 0.0020308645 0.47803063 0.45673509 -521.29438 0 550400 -521.29438 -521.29438 0.26703707 0.31008609 0.44249291 0.048532204 -521.29438 0 550500 -521.29438 -521.29438 0.0040624911 0.0091065149 0.0028257678 0.00025519068 -521.29438 0 550600 -521.29438 -521.29438 -0.00092755832 -0.00094952668 -0.00067831214 -0.0011548361 -521.29438 0 550700 -521.29438 -521.29438 -1.0346033e-07 5.278321e-07 -1.0031995e-07 -7.3789312e-07 -521.29438 0 550800 -521.29438 -521.29438 6.9713893e-08 6.6276954e-08 5.7244164e-08 8.5620562e-08 -521.29438 0 550806 -521.29438 -521.29438 1.2094587e-08 4.6825214e-08 -3.4794564e-08 2.425311e-08 -521.29438 0 Loop time of 0.84295 on 1 procs for 751 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 = -521.294020826 -521.294376521 -521.294376521 Force two-norm initial, final = 0.386665 5.08994e-11 Force max component initial, final = 0.322163 3.50104e-11 Final line search alpha, max atom move = 1 3.50104e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72574 | 0.72574 | 0.72574 | 0.0 | 86.09 Neigh | 0.027461 | 0.027461 | 0.027461 | 0.0 | 3.26 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.68 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.06628 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 550806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550806 -521.2664 -521.2664 57.963167 -20.778008 25.176281 169.49123 -521.2664 0 550900 -521.26643 -521.26643 0.95648456 0.26889746 0.66568162 1.9348746 -521.26643 0 551000 -521.26643 -521.26643 0.30719474 0.99954489 -0.2250975 0.14713683 -521.26643 0 551100 -521.26643 -521.26643 0.30968548 0.26739852 0.52954122 0.13211671 -521.26643 0 551200 -521.26643 -521.26643 -0.021938515 -0.012759801 -0.033421679 -0.019634064 -521.26643 0 551300 -521.26643 -521.26643 7.2838362e-07 -9.5191122e-06 -7.1269663e-06 1.8831229e-05 -521.26643 0 551366 -521.26643 -521.26643 -2.4250544e-07 -3.6147932e-08 -1.8248541e-07 -5.0888299e-07 -521.26643 0 Loop time of 0.613302 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.266397221 -521.266432752 -521.266432752 Force two-norm initial, final = 0.13034 1.14998e-09 Force max component initial, final = 0.126729 3.80481e-10 Final line search alpha, max atom move = 1 3.80481e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52316 | 0.52316 | 0.52316 | 0.0 | 85.30 Neigh | 0.019222 | 0.019222 | 0.019222 | 0.0 | 3.13 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 2.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05238 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 551366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551366 -521.24586 -521.24586 -46.141748 -128.05086 -84.707162 74.332782 -521.24586 0 551400 -521.24593 -521.24593 3.7101478 2.5352595 5.9974616 2.5977223 -521.24593 0 551500 -521.24593 -521.24593 0.55635098 0.7724527 0.68128643 0.2153138 -521.24593 0 551600 -521.24593 -521.24593 0.32084614 0.19358515 0.28075749 0.4881958 -521.24593 0 551700 -521.24593 -521.24593 0.41989667 0.34816237 0.42041026 0.4911174 -521.24593 0 551800 -521.24593 -521.24593 0.028489208 -0.059390239 0.078984766 0.065873096 -521.24593 0 551900 -521.24593 -521.24593 -0.14129549 -0.017122283 -0.32551733 -0.081246852 -521.24593 0 552000 -521.24593 -521.24593 0.0043470441 -0.028513828 0.0012074541 0.040347506 -521.24593 0 552100 -521.24593 -521.24593 0.0049924389 2.6312236e-05 0.005595757 0.0093552474 -521.24593 0 552200 -521.24593 -521.24593 6.6601845e-06 5.6710283e-06 7.1547145e-06 7.1548108e-06 -521.24593 0 552300 -521.24593 -521.24593 -2.5079878e-08 -2.2122746e-08 -2.8620725e-08 -2.4496163e-08 -521.24593 0 552325 -521.24593 -521.24593 2.9003592e-08 3.7375955e-08 4.367558e-08 5.9592418e-09 -521.24593 0 Loop time of 1.03941 on 1 procs for 959 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 = -521.245859061 -521.245933613 -521.245933613 Force two-norm initial, final = 0.134007 4.73896e-11 Force max component initial, final = 0.0957459 3.26568e-11 Final line search alpha, max atom move = 1 3.26568e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90424 | 0.90424 | 0.90424 | 0.0 | 87.00 Neigh | 0.0092988 | 0.0092988 | 0.0092988 | 0.0 | 0.89 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.64 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.09728 | | | 9.36 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 = 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 : 552325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552325 -521.23486 -521.23486 -15.322578 -53.638576 -100.30588 107.97672 -521.23486 0 552400 -521.23506 -521.23506 -0.28495967 -3.090897 -3.8804706 6.1164886 -521.23506 0 552500 -521.23507 -521.23507 -0.62109145 -0.37234533 -0.52387312 -0.9670559 -521.23507 0 552600 -521.23507 -521.23507 -0.45952092 -0.643537 -0.32185152 -0.41317425 -521.23507 0 552700 -521.23507 -521.23507 0.028781027 -0.058422448 0.060302969 0.084462561 -521.23507 0 552800 -521.23507 -521.23507 -0.013713738 0.021582032 -0.037412603 -0.025310644 -521.23507 0 552900 -521.23507 -521.23507 -2.1388768e-05 -0.00061417004 0.0012806456 -0.00073064183 -521.23507 0 553000 -521.23507 -521.23507 0.00012599844 -0.0002166365 0.00041329447 0.00018133736 -521.23507 0 553100 -521.23507 -521.23507 -1.0346558e-07 4.0678933e-07 3.6051778e-07 -1.0777038e-06 -521.23507 0 553143 -521.23507 -521.23507 1.2172422e-07 1.6265936e-07 7.4641191e-08 1.278721e-07 -521.23507 0 Loop time of 0.839711 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 = -521.234856254 -521.235065956 -521.235065956 Force two-norm initial, final = 0.135943 1.67588e-10 Force max component initial, final = 0.0807342 1.2162e-10 Final line search alpha, max atom move = 1 1.2162e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72675 | 0.72675 | 0.72675 | 0.0 | 86.55 Neigh | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.00 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 2.82 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.07154 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 553143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553143 -521.2342 -521.2342 81.830915 111.16971 -14.375575 148.69861 -521.2342 0 553200 -521.23452 -521.23452 -4.0714046 -4.7231339 -2.8485277 -4.6425521 -521.23452 0 553300 -521.23452 -521.23452 1.1075503 0.87687086 1.5918133 0.85396689 -521.23452 0 553400 -521.23452 -521.23452 -0.0030943621 -0.0038465317 -0.0076142826 0.0021777279 -521.23452 0 553500 -521.23452 -521.23452 -0.00080511175 0.00049189393 -0.0019494144 -0.00095781472 -521.23452 0 553600 -521.23452 -521.23452 -7.763299e-06 -9.1359148e-06 -5.6001406e-06 -8.5538417e-06 -521.23452 0 553644 -521.23452 -521.23452 6.8747622e-08 3.1836249e-08 2.0627742e-08 1.5377888e-07 -521.23452 0 Loop time of 0.680045 on 1 procs for 501 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 = -521.234202264 -521.234523547 -521.234523547 Force two-norm initial, final = 0.163505 1.89378e-10 Force max component initial, final = 0.111179 1.14975e-10 Final line search alpha, max atom move = 1 1.14975e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58366 | 0.58366 | 0.58366 | 0.0 | 85.83 Neigh | 0.010411 | 0.010411 | 0.010411 | 0.0 | 1.53 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.07103 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 553644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553644 -521.24159 -521.24159 128.1728 189.43591 106.28341 88.799069 -521.24159 0 553700 -521.24205 -521.24205 3.1651935 2.3571887 1.3898744 5.7485173 -521.24205 0 553800 -521.24205 -521.24205 1.723538 3.8447635 1.9317716 -0.60592107 -521.24205 0 553900 -521.24205 -521.24205 1.9019338 -0.84760515 2.2621589 4.2912478 -521.24205 0 554000 -521.24205 -521.24205 3.2175114 2.6088607 5.064491 1.9791826 -521.24205 0 554100 -521.24205 -521.24205 -0.11752945 0.01949883 -0.066994258 -0.30509291 -521.24205 0 554200 -521.24205 -521.24205 -0.078744036 -0.12229665 0.0086522337 -0.12258769 -521.24205 0 554300 -521.24205 -521.24205 -0.44380573 -0.76810898 -0.22479961 -0.3385086 -521.24205 0 554400 -521.24205 -521.24205 -0.0088206702 -0.01470023 -0.014055306 0.0022935252 -521.24205 0 554483 -521.24205 -521.24205 -0.00038823566 -9.4173724e-05 6.1848834e-05 -0.0011323821 -521.24205 0 Loop time of 1.20943 on 1 procs for 839 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 = -521.241587349 -521.242050191 -521.242050191 Force two-norm initial, final = 0.20101 1.81952e-06 Force max component initial, final = 0.141636 8.46673e-07 Final line search alpha, max atom move = 1 8.46673e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 86.32 Neigh | 0.0060682 | 0.0060682 | 0.0060682 | 0.0 | 0.50 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 3.23 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.1193 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 554483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554483 -521.25241 -521.25241 75.222026 116.86031 184.1127 -75.30693 -521.25241 0 554500 -521.25305 -521.25305 36.070503 -1.3585104 61.587948 47.982071 -521.25305 0 554600 -521.25313 -521.25313 1.1131888 -0.52468243 0.46613223 3.3981167 -521.25313 0 554700 -521.25314 -521.25314 -0.093601209 0.082653012 0.048609652 -0.41206629 -521.25314 0 554800 -521.25314 -521.25314 0.0061229939 -0.058177851 0.09435883 -0.017811998 -521.25314 0 554900 -521.25314 -521.25314 -0.019519119 -0.022751954 0.052460557 -0.088265959 -521.25314 0 555000 -521.25314 -521.25314 0.00039967968 0.0011026507 0.00069001421 -0.00059362587 -521.25314 0 555100 -521.25314 -521.25314 -8.1210259e-05 -6.9955435e-05 -8.4924917e-05 -8.8750425e-05 -521.25314 0 555200 -521.25314 -521.25314 -4.8316039e-07 1.1801017e-05 -8.241321e-06 -5.009177e-06 -521.25314 0 555280 -521.25314 -521.25314 2.9832057e-08 3.721221e-08 2.2595324e-08 2.9688638e-08 -521.25314 0 Loop time of 0.986602 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.252407612 -521.253138051 -521.253138051 Force two-norm initial, final = 0.204708 4.5655e-11 Force max component initial, final = 0.137653 2.78198e-11 Final line search alpha, max atom move = 1 2.78198e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82646 | 0.82646 | 0.82646 | 0.0 | 83.77 Neigh | 0.04235 | 0.04235 | 0.04235 | 0.0 | 4.29 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 2.95 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08757 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 555280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555280 -521.26231 -521.26231 -34.599992 -11.179662 172.29703 -264.91735 -521.26231 0 555300 -521.2632 -521.2632 62.872087 228.52266 29.83968 -69.746081 -521.2632 0 555400 -521.26339 -521.26339 16.909165 25.461023 28.0479 -2.7814281 -521.26339 0 555500 -521.26339 -521.26339 -0.31969805 0.18552214 1.2363479 -2.3809642 -521.26339 0 555600 -521.26339 -521.26339 -0.013903761 0.0074355997 -0.018088069 -0.031058814 -521.26339 0 555700 -521.26339 -521.26339 2.1405414e-06 2.7146407e-06 2.3998618e-06 1.3071218e-06 -521.26339 0 555717 -521.26339 -521.26339 1.0935797e-07 4.2288585e-07 -5.7443458e-07 4.7962265e-07 -521.26339 0 Loop time of 0.568996 on 1 procs for 437 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 = -521.262311903 -521.263391426 -521.263391426 Force two-norm initial, final = 0.26491 7.33629e-10 Force max component initial, final = 0.198055 4.29375e-10 Final line search alpha, max atom move = 1 4.29375e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.449 | 0.449 | 0.449 | 0.0 | 78.91 Neigh | 0.038964 | 0.038964 | 0.038964 | 0.0 | 6.85 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 5.78 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.08 Other | | 0.04756 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 555717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555717 -521.26905 -521.26905 -108.25678 -31.171411 86.372017 -379.97095 -521.26905 0 555800 -521.27021 -521.27021 -1.990221 -5.189315 1.9486922 -2.7300402 -521.27021 0 555900 -521.27023 -521.27023 -1.1584727 -0.39953985 -1.5951963 -1.4806818 -521.27023 0 556000 -521.27023 -521.27023 -0.43576963 -0.57681148 0.016989528 -0.74748695 -521.27023 0 556100 -521.27023 -521.27023 1.7118651 1.9515804 1.4898383 1.6941765 -521.27023 0 556200 -521.27023 -521.27023 0.047748387 0.051066258 0.025196629 0.066982275 -521.27023 0 556300 -521.27023 -521.27023 -2.0496896e-05 -3.0446728e-05 -2.1187708e-05 -9.856253e-06 -521.27023 0 556400 -521.27023 -521.27023 1.656319e-07 1.6700343e-07 2.0143367e-07 1.284586e-07 -521.27023 0 556430 -521.27023 -521.27023 -2.5563375e-08 -2.5294181e-08 -1.3031605e-08 -3.8364339e-08 -521.27023 0 Loop time of 0.990984 on 1 procs for 713 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 = -521.269047863 -521.270234175 -521.270234175 Force two-norm initial, final = 0.314434 4.19016e-11 Force max component initial, final = 0.284036 2.86802e-11 Final line search alpha, max atom move = 1 2.86802e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82004 | 0.82004 | 0.82004 | 0.0 | 82.75 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 2.85 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 2.45 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.1175 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 556430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556430 -521.27214 -521.27214 -94.086048 113.52079 -23.853138 -371.92579 -521.27214 0 556500 -521.27295 -521.27295 -6.8497044 5.7640351 -8.4509501 -17.862198 -521.27295 0 556600 -521.27297 -521.27297 1.6162745 2.6118625 0.48268623 1.7542748 -521.27297 0 556700 -521.27297 -521.27297 -0.010365327 -0.01431976 -0.0078471427 -0.0089290779 -521.27297 0 556800 -521.27297 -521.27297 0.0002327765 0.00021554594 0.00021795559 0.00026482797 -521.27297 0 556853 -521.27297 -521.27297 -3.5452022e-07 -3.7255341e-07 -3.6924456e-07 -3.2176271e-07 -521.27297 0 Loop time of 0.518907 on 1 procs for 423 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 = -521.272137373 -521.272972095 -521.272972095 Force two-norm initial, final = 0.305423 4.84749e-10 Force max component initial, final = 0.277978 2.78387e-10 Final line search alpha, max atom move = 1 2.78387e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41816 | 0.41816 | 0.41816 | 0.0 | 80.58 Neigh | 0.041381 | 0.041381 | 0.041381 | 0.0 | 7.97 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 3.07 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.09 Other | | 0.04288 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 556853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556853 -521.2722 -521.2722 -25.871316 313.90372 -112.45245 -279.06522 -521.2722 0 556900 -521.2725 -521.2725 5.3421182 -47.953805 -45.562867 109.54303 -521.2725 0 557000 -521.27251 -521.27251 -0.78531728 -3.3902711 -1.5451312 2.5794504 -521.27251 0 557100 -521.27251 -521.27251 -0.10726471 0.476443 -0.20439998 -0.59383714 -521.27251 0 557200 -521.27251 -521.27251 -0.62117069 -0.48066859 -1.0038121 -0.37903134 -521.27251 0 557300 -521.27251 -521.27251 -0.00034498926 0.0009459925 -0.0017092796 -0.00027168071 -521.27251 0 557400 -521.27251 -521.27251 -0.0015274812 0.0055030641 -0.0067157425 -0.0033697652 -521.27251 0 557500 -521.27251 -521.27251 -0.0001811092 0.00030380316 -0.0011776859 0.00033055512 -521.27251 0 557600 -521.27251 -521.27251 -8.7774938e-06 -8.1080794e-06 -8.4967251e-06 -9.727677e-06 -521.27251 0 557686 -521.27251 -521.27251 -1.2702037e-08 9.3051713e-09 -2.0057099e-08 -2.7354182e-08 -521.27251 0 Loop time of 1.39711 on 1 procs for 833 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 = -521.27220249 -521.272513765 -521.272513765 Force two-norm initial, final = 0.328704 1.01992e-10 Force max component initial, final = 0.23458 2.04435e-11 Final line search alpha, max atom move = 1 2.04435e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 81.27 Neigh | 0.029024 | 0.029024 | 0.029024 | 0.0 | 2.08 Comm | 0.071542 | 0.071542 | 0.071542 | 0.0 | 5.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.1601 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 557686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557686 -521.2711 -521.2711 19.090012 367.62427 -150.18809 -160.16614 -521.2711 0 557700 -521.27115 -521.27115 19.085255 7.1514222 26.641991 23.462352 -521.27115 0 557800 -521.27116 -521.27116 5.0430353 3.0178842 0.15941631 11.951805 -521.27116 0 557900 -521.27116 -521.27116 2.4777928 -1.0694188 5.1945959 3.3082012 -521.27116 0 558000 -521.27116 -521.27116 2.6961953 4.740212 -0.84987777 4.1982516 -521.27116 0 558100 -521.27116 -521.27116 0.024386026 0.03920255 0.032931018 0.0010245098 -521.27116 0 558200 -521.27116 -521.27116 0.004748819 0.070435634 -0.024474312 -0.031714866 -521.27116 0 558300 -521.27116 -521.27116 -0.0038607997 -0.0049825856 0.00033774037 -0.0069375539 -521.27116 0 558400 -521.27116 -521.27116 -0.0017684878 -0.0056213229 0.015802632 -0.015486772 -521.27116 0 558500 -521.27116 -521.27116 3.0382663e-06 2.9254461e-06 2.0390936e-06 4.1502592e-06 -521.27116 0 558600 -521.27116 -521.27116 -1.1283525e-08 -7.1517273e-09 -1.4390769e-08 -1.2308077e-08 -521.27116 0 558612 -521.27116 -521.27116 -3.4472603e-08 -3.045526e-08 -7.0174376e-08 -2.7881722e-09 -521.27116 0 Loop time of 1.1441 on 1 procs for 926 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 = -521.271097059 -521.271159092 -521.271159092 Force two-norm initial, final = 0.320767 5.82187e-11 Force max component initial, final = 0.274704 5.24399e-11 Final line search alpha, max atom move = 1 5.24399e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98384 | 0.98384 | 0.98384 | 0.0 | 85.99 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 3.27 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 3.19 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.08 Other | | 0.08522 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 558612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558612 -521.27132 -521.27132 -10.596058 135.88329 -134.20036 -33.471101 -521.27132 0 558700 -521.27157 -521.27157 -2.7605367 -17.635279 -7.4544759 16.808145 -521.27157 0 558800 -521.27157 -521.27157 -1.0921077 -1.0530468 -1.3827811 -0.84049521 -521.27157 0 558900 -521.27157 -521.27157 -0.2436104 -0.42029745 -0.43748764 0.1269539 -521.27157 0 559000 -521.27157 -521.27157 -0.24777728 0.4423533 -1.5706858 0.38500064 -521.27157 0 559100 -521.27157 -521.27157 0.0062691932 0.023522179 -0.0076409438 0.0029263447 -521.27157 0 559200 -521.27157 -521.27157 -0.012969136 -0.018681983 -0.011447743 -0.0087776827 -521.27157 0 559300 -521.27157 -521.27157 0.015534436 0.036274595 0.0093137614 0.0010149531 -521.27157 0 559375 -521.27157 -521.27157 -0.0012470442 -0.0003784961 -0.0019610896 -0.0014015469 -521.27157 0 Loop time of 0.763138 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271323359 -521.271565624 -521.271565624 Force two-norm initial, final = 0.160623 1.91276e-06 Force max component initial, final = 0.101537 1.4655e-06 Final line search alpha, max atom move = 1 1.4655e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66238 | 0.66238 | 0.66238 | 0.0 | 86.80 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.60 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06597 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 559375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559375 -521.27333 -521.27333 -56.084559 -230.62375 -82.284805 144.65487 -521.27333 0 559400 -521.27412 -521.27412 -0.24787301 -17.045135 19.882508 -3.5809922 -521.27412 0 559500 -521.27416 -521.27416 1.0939487 1.1169329 1.1247265 1.0401866 -521.27416 0 559600 -521.27416 -521.27416 0.42546489 1.0426519 -0.059633958 0.29337674 -521.27416 0 559700 -521.27416 -521.27416 0.050509622 -0.06036881 -0.029499949 0.24139762 -521.27416 0 559800 -521.27416 -521.27416 0.028422394 0.053040583 0.015736581 0.016490017 -521.27416 0 559900 -521.27416 -521.27416 3.0197992e-05 -9.6165755e-05 0.0001052165 8.1543235e-05 -521.27416 0 560000 -521.27416 -521.27416 -4.1546546e-08 -4.1145108e-08 -3.5896232e-08 -4.7598297e-08 -521.27416 0 560036 -521.27416 -521.27416 2.3695231e-09 1.2216008e-08 3.7737372e-09 -8.8811758e-09 -521.27416 0 Loop time of 0.861045 on 1 procs for 661 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 = -521.273330197 -521.274162662 -521.274162662 Force two-norm initial, final = 0.244967 1.23768e-11 Force max component initial, final = 0.172336 9.12971e-12 Final line search alpha, max atom move = 1 9.12971e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76206 | 0.76206 | 0.76206 | 0.0 | 88.50 Neigh | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.05 Comm | 0.020281 | 0.020281 | 0.020281 | 0.0 | 2.36 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06025 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 560036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560036 -521.27445 -521.27445 26.383669 -336.90618 -13.524292 429.58148 -521.27445 0 560100 -521.27638 -521.27638 48.439503 82.419742 35.991666 26.907102 -521.27638 0 560200 -521.2764 -521.2764 -3.0061904 -2.1979747 -2.507251 -4.3133454 -521.2764 0 560300 -521.2764 -521.2764 0.55880234 0.33476901 0.34834107 0.99329695 -521.2764 0 560400 -521.2764 -521.2764 0.29788754 0.1379358 0.42610976 0.32961707 -521.2764 0 560500 -521.2764 -521.2764 0.034955044 0.091586844 0.064550928 -0.051272641 -521.2764 0 560600 -521.2764 -521.2764 0.080043626 0.087183527 0.075543731 0.077403619 -521.2764 0 560700 -521.2764 -521.2764 0.0044719844 -0.0022227497 -0.00047082333 0.016109526 -521.2764 0 560800 -521.2764 -521.2764 -6.3048179e-06 -5.1281079e-06 -8.4132676e-05 7.034633e-05 -521.2764 0 560900 -521.2764 -521.2764 1.870861e-07 1.1769371e-07 1.84528e-07 2.5903659e-07 -521.2764 0 560951 -521.2764 -521.2764 2.3735687e-08 5.2613892e-08 2.022189e-08 -1.6287203e-09 -521.2764 0 Loop time of 1.18916 on 1 procs for 915 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 = -521.274452013 -521.276400811 -521.276400811 Force two-norm initial, final = 0.4463 4.22549e-11 Force max component initial, final = 0.32103 3.93284e-11 Final line search alpha, max atom move = 1 3.93284e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98226 | 0.98226 | 0.98226 | 0.0 | 82.60 Neigh | 0.045253 | 0.045253 | 0.045253 | 0.0 | 3.81 Comm | 0.057214 | 0.057214 | 0.057214 | 0.0 | 4.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.1034 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 560951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560951 -521.27089 -521.27089 232.11524 -104.63828 40.294522 760.68947 -521.27089 0 561000 -521.27428 -521.27428 -44.544029 -21.845309 -57.635152 -54.151625 -521.27428 0 561100 -521.27434 -521.27434 4.551066 3.8440905 3.9185755 5.890532 -521.27434 0 561200 -521.27434 -521.27434 -1.5531588 -1.4472012 -0.83902241 -2.3732528 -521.27434 0 561300 -521.27434 -521.27434 -0.48881129 -0.18885883 -0.90226777 -0.37530727 -521.27434 0 561400 -521.27434 -521.27434 -0.07569875 -0.18538756 0.05563565 -0.097344342 -521.27434 0 561500 -521.27434 -521.27434 -0.19732029 -0.2895492 -0.10888585 -0.19352583 -521.27434 0 561593 -521.27434 -521.27434 0.22238434 0.30236997 0.19549939 0.16928367 -521.27434 0 Loop time of 0.867013 on 1 procs for 642 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 = -521.270892628 -521.274342897 -521.274342897 Force two-norm initial, final = 0.622392 0.0003234 Force max component initial, final = 0.568535 0.000226056 Final line search alpha, max atom move = 1 0.000226056 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70776 | 0.70776 | 0.70776 | 0.0 | 81.63 Neigh | 0.056619 | 0.056619 | 0.056619 | 0.0 | 6.53 Comm | 0.026281 | 0.026281 | 0.026281 | 0.0 | 3.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07542 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561593 -521.26079 -521.26079 393.74189 139.9087 52.029871 989.28711 -521.26079 0 561600 -521.26435 -521.26435 -232.59193 -294.44195 -279.00554 -124.32831 -521.26435 0 561700 -521.26536 -521.26536 -13.722977 -16.466636 -14.818406 -9.8838906 -521.26536 0 561800 -521.26536 -521.26536 1.7366971 2.8613981 1.9529085 0.39578477 -521.26536 0 561871 -521.26536 -521.26536 -0.041018318 0.12595927 -0.2777704 0.028756175 -521.26536 0 Loop time of 0.411987 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.260785831 -521.265359 -521.265359 Force two-norm initial, final = 0.797199 0.000237511 Force max component initial, final = 0.739526 0.000207696 Final line search alpha, max atom move = 1 0.000207696 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 72.97 Neigh | 0.063907 | 0.063907 | 0.063907 | 0.0 | 15.51 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.43 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.08 Other | | 0.03293 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 108 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 : 561871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561871 -521.24481 -521.24481 379.5875 110.39251 18.865188 1009.5048 -521.24481 0 561900 -521.2491 -521.2491 6.551437 -51.745018 93.393793 -21.994464 -521.2491 0 562000 -521.24934 -521.24934 0.07725189 0.3125787 0.35171794 -0.43254097 -521.24934 0 562100 -521.24935 -521.24935 0.014855533 0.015091384 -0.072216704 0.10169192 -521.24935 0 562200 -521.24935 -521.24935 -0.053331858 -0.15040182 0.089377114 -0.098970866 -521.24935 0 562300 -521.24935 -521.24935 -0.0090939644 -0.007452582 -0.013395171 -0.0064341403 -521.24935 0 562400 -521.24935 -521.24935 -2.9193808e-05 -5.4489976e-05 4.3405407e-05 -7.6496855e-05 -521.24935 0 562500 -521.24935 -521.24935 -1.3999126e-05 -3.1100148e-05 4.2659151e-05 -5.355638e-05 -521.24935 0 562600 -521.24935 -521.24935 3.6207945e-07 3.0459138e-07 3.9250698e-07 3.8913999e-07 -521.24935 0 562700 -521.24935 -521.24935 1.5152124e-08 4.0688671e-08 1.173318e-08 -6.9654777e-09 -521.24935 0 562706 -521.24935 -521.24935 -1.5167245e-08 -3.1441192e-08 2.104272e-09 -1.6164813e-08 -521.24935 0 Loop time of 1.9364 on 1 procs for 835 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 = -521.244808022 -521.249349621 -521.249349621 Force two-norm initial, final = 0.808778 2.66761e-11 Force max component initial, final = 0.75482 2.35157e-11 Final line search alpha, max atom move = 1 2.35157e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6407 | 1.6407 | 1.6407 | 0.0 | 84.73 Neigh | 0.095092 | 0.095092 | 0.095092 | 0.0 | 4.91 Comm | 0.043932 | 0.043932 | 0.043932 | 0.0 | 2.27 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.1555 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 562706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562706 -521.22661 -521.22661 149.24864 232.81991 -231.55453 446.48055 -521.22661 0 562800 -521.22717 -521.22717 1.3557863 1.8325302 1.7171237 0.51770494 -521.22717 0 562900 -521.22717 -521.22717 0.36378401 0.27376868 0.293199 0.52438436 -521.22717 0 563000 -521.22717 -521.22717 0.69179205 0.42220143 0.4945434 1.1586313 -521.22717 0 563100 -521.22717 -521.22717 0.54924274 0.66437732 0.5548678 0.4284831 -521.22717 0 563200 -521.22717 -521.22717 0.050341284 -0.015549249 0.10602887 0.060544226 -521.22717 0 563300 -521.22717 -521.22717 0.07197639 -0.033027216 0.052858766 0.19609762 -521.22717 0 563400 -521.22717 -521.22717 0.19708538 0.2433559 0.17356958 0.17433066 -521.22717 0 563500 -521.22717 -521.22717 0.083201852 0.078524967 0.06102766 0.11005293 -521.22717 0 563600 -521.22717 -521.22717 0.00015014139 0.00024850999 0.00029322907 -9.131488e-05 -521.22717 0 563694 -521.22717 -521.22717 -2.945114e-08 -2.9093969e-08 -2.9963541e-08 -2.929591e-08 -521.22717 0 Loop time of 1.31761 on 1 procs for 988 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 = -521.226614235 -521.227170877 -521.227170877 Force two-norm initial, final = 0.423174 4.93626e-11 Force max component initial, final = 0.333916 2.24135e-11 Final line search alpha, max atom move = 1 2.24135e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 84.29 Neigh | 0.040611 | 0.040611 | 0.040611 | 0.0 | 3.08 Comm | 0.032941 | 0.032941 | 0.032941 | 0.0 | 2.50 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.08 Other | | 0.1322 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 563694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563694 -521.1992 -521.1992 233.11234 -69.995268 -83.291965 852.62425 -521.1992 0 563700 -521.20205 -521.20205 1148.0097 891.59187 906.54917 1645.8881 -521.20205 0 563800 -521.20296 -521.20296 -10.849552 -11.847374 -6.3967356 -14.304548 -521.20296 0 563900 -521.20297 -521.20297 -1.3711173 -0.29399534 -1.4151426 -2.4042138 -521.20297 0 564000 -521.20297 -521.20297 -2.6360431 0.46732314 -4.9294111 -3.4460413 -521.20297 0 564100 -521.20297 -521.20297 1.4406274 1.572437 1.9843222 0.76512295 -521.20297 0 564200 -521.20297 -521.20297 0.17916 0.43043986 0.161903 -0.054862851 -521.20297 0 564300 -521.20297 -521.20297 -0.083786311 -0.14765241 -0.26467946 0.16097294 -521.20297 0 564382 -521.20297 -521.20297 0.13393728 0.090751485 0.12139161 0.18966875 -521.20297 0 Loop time of 0.829549 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.199204382 -521.202968077 -521.202968077 Force two-norm initial, final = 0.692732 0.000198333 Force max component initial, final = 0.637723 0.000141851 Final line search alpha, max atom move = 1 0.000141851 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6798 | 0.6798 | 0.6798 | 0.0 | 81.95 Neigh | 0.052344 | 0.052344 | 0.052344 | 0.0 | 6.31 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 3.06 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.0712 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 102 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 : 564382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564382 -521.17224 -521.17224 22.549302 -360.58651 -147.99399 576.22841 -521.17224 0 564400 -521.17451 -521.17451 44.636452 -23.946386 81.478289 76.377451 -521.17451 0 564500 -521.17468 -521.17468 -2.6001877 -5.6987287 -8.3683689 6.2665345 -521.17468 0 564600 -521.17469 -521.17469 -1.0005822 5.1864439 3.4289462 -11.617137 -521.17469 0 564700 -521.17469 -521.17469 0.29756896 0.73678923 -0.017046884 0.17296453 -521.17469 0 564800 -521.17469 -521.17469 -0.0015517943 -0.01843482 0.013453161 0.00032627658 -521.17469 0 564900 -521.17469 -521.17469 0.0013703715 0.0013379981 0.0014735755 0.0012995409 -521.17469 0 565000 -521.17469 -521.17469 7.2792019e-06 1.1686975e-05 1.75637e-06 8.3942602e-06 -521.17469 0 565100 -521.17469 -521.17469 1.4944189e-06 1.3523299e-06 1.3367745e-06 1.7941522e-06 -521.17469 0 565144 -521.17469 -521.17469 6.221462e-08 8.7146303e-08 4.3463921e-08 5.6033637e-08 -521.17469 0 Loop time of 1.02812 on 1 procs for 762 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 = -521.17223598 -521.17468624 -521.17468624 Force two-norm initial, final = 0.563603 1.05031e-10 Force max component initial, final = 0.431073 6.52083e-11 Final line search alpha, max atom move = 1 6.52083e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83003 | 0.83003 | 0.83003 | 0.0 | 80.73 Neigh | 0.046092 | 0.046092 | 0.046092 | 0.0 | 4.48 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 2.59 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.1244 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 565144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565144 -521.14224 -521.14224 -137.72648 -533.24384 -191.89194 311.95634 -521.14224 0 565200 -521.14371 -521.14371 22.880738 32.936 -4.6944258 40.40064 -521.14371 0 565300 -521.14372 -521.14372 -1.2230079 -1.6734618 -1.6999561 -0.29560584 -521.14372 0 565400 -521.14372 -521.14372 -0.059382916 -0.067675394 -0.050375276 -0.060098079 -521.14372 0 565500 -521.14372 -521.14372 0.0058659057 0.00043138315 -0.0014650729 0.018631407 -521.14372 0 565600 -521.14372 -521.14372 -0.0018560977 0.0005882068 -0.0050277257 -0.0011287742 -521.14372 0 565617 -521.14372 -521.14372 0.0013903709 0.0014851068 0.0018510009 0.00083500495 -521.14372 0 Loop time of 0.885483 on 1 procs for 473 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 = -521.142242062 -521.143715867 -521.143715867 Force two-norm initial, final = 0.515088 3.15503e-06 Force max component initial, final = 0.398961 1.38492e-06 Final line search alpha, max atom move = 1 1.38492e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 84.29 Neigh | 0.045256 | 0.045256 | 0.045256 | 0.0 | 5.11 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 1.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.06 Other | | 0.07575 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 565617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565617 -521.11041 -521.11041 -208.12507 -559.50644 -213.5869 148.71812 -521.11041 0 565700 -521.11129 -521.11129 -22.069616 -9.5421567 -45.110049 -11.556641 -521.11129 0 565800 -521.1113 -521.1113 -0.016233409 0.016558129 0.024951015 -0.09020937 -521.1113 0 565900 -521.1113 -521.1113 0.00017310099 -0.0003942797 0.0004543541 0.00045922856 -521.1113 0 566000 -521.1113 -521.1113 -1.7146986e-06 -1.6420784e-06 1.5799063e-06 -5.0819236e-06 -521.1113 0 566100 -521.1113 -521.1113 3.3203593e-08 4.0533989e-08 2.3954069e-08 3.512272e-08 -521.1113 0 566171 -521.1113 -521.1113 -3.7074738e-08 -1.1548987e-08 -2.4923649e-08 -7.4751577e-08 -521.1113 0 Loop time of 1.02031 on 1 procs for 554 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 = -521.110412073 -521.111295633 -521.111295633 Force two-norm initial, final = 0.483013 8.65505e-11 Force max component initial, final = 0.418629 5.59237e-11 Final line search alpha, max atom move = 1 5.59237e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85838 | 0.85838 | 0.85838 | 0.0 | 84.13 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 3.62 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 2.20 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.06 Other | | 0.1019 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 566171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566171 -521.07873 -521.07873 -202.43711 -503.53112 -224.71269 120.93247 -521.07873 0 566200 -521.07926 -521.07926 -42.420345 -31.470974 -76.633354 -19.156708 -521.07926 0 566300 -521.07927 -521.07927 1.1293559 1.4247893 3.189455 -1.2261766 -521.07927 0 566400 -521.07927 -521.07927 0.097925356 0.058287751 0.091838832 0.14364948 -521.07927 0 566500 -521.07927 -521.07927 0.098830453 0.08358941 0.099141455 0.11376049 -521.07927 0 566600 -521.07927 -521.07927 0.018293077 0.022742319 0.031615679 0.00052123192 -521.07927 0 566700 -521.07927 -521.07927 5.4297107e-06 2.7946596e-05 -4.0282805e-05 2.8625341e-05 -521.07927 0 566795 -521.07927 -521.07927 4.9294182e-08 6.7464449e-08 8.2753781e-08 -2.335685e-09 -521.07927 0 Loop time of 0.643457 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.078734605 -521.079268485 -521.079268485 Force two-norm initial, final = 0.436399 8.49615e-11 Force max component initial, final = 0.376751 6.19181e-11 Final line search alpha, max atom move = 1 6.19181e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55305 | 0.55305 | 0.55305 | 0.0 | 85.95 Neigh | 0.016274 | 0.016274 | 0.016274 | 0.0 | 2.53 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.05479 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 32 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 : 566795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566795 -521.05053 -521.05053 -131.3388 -384.25169 -222.1388 212.37409 -521.05053 0 566800 -521.0507 -521.0507 -275.04615 44.035514 55.288937 -924.4629 -521.0507 0 566900 -521.05087 -521.05087 5.6969918 3.3793638 8.5925964 5.1190153 -521.05087 0 567000 -521.05087 -521.05087 -0.95590231 -0.54045327 -1.8494492 -0.4778045 -521.05087 0 567100 -521.05088 -521.05088 -1.4988868 -1.925512 -2.321571 -0.24957726 -521.05088 0 567200 -521.05088 -521.05088 1.1394677 -0.68319351 5.6518483 -1.5502517 -521.05088 0 567300 -521.05088 -521.05088 -0.020718514 -0.060082962 0.011358926 -0.013431506 -521.05088 0 567400 -521.05088 -521.05088 -0.087283822 -0.055940843 -0.08377751 -0.12213311 -521.05088 0 567500 -521.05088 -521.05088 -0.011631603 -0.010505716 -0.014743303 -0.0096457888 -521.05088 0 567600 -521.05088 -521.05088 4.7890411e-06 4.2260863e-06 5.0709952e-06 5.0700416e-06 -521.05088 0 567700 -521.05088 -521.05088 -1.3057394e-07 -1.9234051e-07 -1.0495606e-07 -9.4425245e-08 -521.05088 0 567729 -521.05088 -521.05088 -2.2602293e-08 -6.4091501e-08 -9.1818375e-09 5.4664586e-09 -521.05088 0 Loop time of 1.10681 on 1 procs for 934 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 = -521.05053226 -521.050875386 -521.050875386 Force two-norm initial, final = 0.376536 5.07553e-11 Force max component initial, final = 0.287505 4.79592e-11 Final line search alpha, max atom move = 1 4.79592e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95651 | 0.95651 | 0.95651 | 0.0 | 86.42 Neigh | 0.014215 | 0.014215 | 0.014215 | 0.0 | 1.28 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 2.63 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.09 Other | | 0.1058 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 567729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567729 -521.02986 -521.02986 24.250846 -128.57354 -174.39508 375.72116 -521.02986 0 567800 -521.03015 -521.03015 -33.183321 -35.177974 -36.533078 -27.838911 -521.03015 0 567900 -521.03017 -521.03017 -0.16009968 0.2648946 -2.483811 1.7386174 -521.03017 0 568000 -521.03017 -521.03017 -0.1315165 -0.14640085 -0.23160195 -0.016546701 -521.03017 0 568100 -521.03017 -521.03017 -0.0030312437 0.021825837 0.016085645 -0.047005213 -521.03017 0 568200 -521.03017 -521.03017 -0.00019976769 -0.00021531504 -0.00015965631 -0.0002243317 -521.03017 0 568300 -521.03017 -521.03017 -5.8248591e-08 -9.5681599e-08 -7.5482487e-08 -3.581687e-09 -521.03017 0 568348 -521.03017 -521.03017 1.7890726e-08 -6.0316866e-09 3.1423969e-08 2.8279896e-08 -521.03017 0 Loop time of 0.712799 on 1 procs for 619 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 = -521.02986143 -521.030165325 -521.030165325 Force two-norm initial, final = 0.329637 3.32296e-11 Force max component initial, final = 0.281126 2.3515e-11 Final line search alpha, max atom move = 1 2.3515e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59828 | 0.59828 | 0.59828 | 0.0 | 83.93 Neigh | 0.030165 | 0.030165 | 0.030165 | 0.0 | 4.23 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.91 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.06287 | | | 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: 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 = 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 : 568348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568348 -521.02021 -521.02021 239.95387 268.73731 -69.206376 520.33069 -521.02021 0 568400 -521.02053 -521.02053 32.931497 33.497388 52.177489 13.119613 -521.02053 0 568500 -521.02055 -521.02055 0.29451402 0.079710609 1.062579 -0.25874751 -521.02055 0 568600 -521.02055 -521.02055 -0.022402905 -0.18998757 -0.10292569 0.22570455 -521.02055 0 568700 -521.02055 -521.02055 -0.0057552711 0.0039140626 -0.014029629 -0.0071502467 -521.02055 0 568709 -521.02055 -521.02055 0.077327018 0.051078675 0.092244199 0.088658179 -521.02055 0 Loop time of 0.394985 on 1 procs for 361 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 = -521.02020807 -521.020551525 -521.020551525 Force two-norm initial, final = 0.44405 0.000103324 Force max component initial, final = 0.389348 6.90371e-05 Final line search alpha, max atom move = 1 6.90371e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32872 | 0.32872 | 0.32872 | 0.0 | 83.22 Neigh | 0.020689 | 0.020689 | 0.020689 | 0.0 | 5.24 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.08 Other | | 0.03316 | | | 8.40 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 = 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 : 568709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568709 -521.02339 -521.02339 392.99583 627.73297 39.657038 511.59749 -521.02339 0 568800 -521.02367 -521.02367 7.4539319 5.0281824 9.7423011 7.5913124 -521.02367 0 568900 -521.02367 -521.02367 -2.2332276 -1.8225933 -1.0713148 -3.8057748 -521.02367 0 569000 -521.02367 -521.02367 -1.3549084 -1.5686423 -2.118179 -0.37790381 -521.02367 0 569100 -521.02367 -521.02367 -0.4017374 -0.26557368 -0.73811648 -0.20152205 -521.02367 0 569200 -521.02367 -521.02367 -0.049637888 -0.15925 0.069574423 -0.059238087 -521.02367 0 569300 -521.02367 -521.02367 -0.031770296 -0.033914015 -0.095816159 0.034419285 -521.02367 0 569400 -521.02367 -521.02367 -0.053180752 -0.066065371 -0.055536094 -0.037940792 -521.02367 0 569500 -521.02367 -521.02367 -0.0036330644 -0.0038639044 -0.0028453555 -0.0041899333 -521.02367 0 569600 -521.02367 -521.02367 -4.8600257e-07 -3.116904e-06 2.6157251e-07 1.3973238e-06 -521.02367 0 569649 -521.02367 -521.02367 -2.4390871e-07 1.6499708e-08 -5.0714692e-07 -2.4107892e-07 -521.02367 0 Loop time of 1.43636 on 1 procs for 940 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 = -521.023385897 -521.023669253 -521.023669253 Force two-norm initial, final = 0.608141 4.86578e-10 Force max component initial, final = 0.469767 3.79612e-10 Final line search alpha, max atom move = 1 3.79612e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 89.58 Neigh | 0.016841 | 0.016841 | 0.016841 | 0.0 | 1.17 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 2.19 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.07 Other | | 0.1002 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 569649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569649 -521.0385 -521.0385 360.50141 733.34217 76.324924 271.83714 -521.0385 0 569700 -521.03864 -521.03864 -2.2299827 -1.94743 -2.7537965 -1.9887216 -521.03864 0 569800 -521.03865 -521.03865 0.26598718 0.22128357 0.28835955 0.28831843 -521.03865 0 569900 -521.03865 -521.03865 0.027281522 0.018292322 0.056129537 0.0074227089 -521.03865 0 570000 -521.03865 -521.03865 0.033126266 0.095974284 0.030268022 -0.026863508 -521.03865 0 570100 -521.03865 -521.03865 -0.0022259491 -0.0018228919 -0.0022806507 -0.0025743048 -521.03865 0 570200 -521.03865 -521.03865 5.9830557e-05 0.00024784873 -6.9783577e-05 1.4265232e-06 -521.03865 0 570300 -521.03865 -521.03865 -1.3725203e-07 -1.5357127e-07 -2.3589442e-07 -2.2290398e-08 -521.03865 0 570400 -521.03865 -521.03865 3.5295171e-08 2.0760726e-08 4.2070951e-08 4.3053835e-08 -521.03865 0 570428 -521.03865 -521.03865 -2.3337274e-08 -2.4439002e-08 -2.3249949e-08 -2.2322871e-08 -521.03865 0 Loop time of 0.988085 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.038500236 -521.038647996 -521.038647996 Force two-norm initial, final = 0.589497 3.17176e-11 Force max component initial, final = 0.548876 1.82902e-11 Final line search alpha, max atom move = 1 1.82902e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85522 | 0.85522 | 0.85522 | 0.0 | 86.55 Neigh | 0.011341 | 0.011341 | 0.011341 | 0.0 | 1.15 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.10 Other | | 0.0923 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 570428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570428 -521.06249 -521.06249 169.41724 595.17148 33.253774 -120.17354 -521.06249 0 570500 -521.06285 -521.06285 -7.2256376 -7.9218762 -4.9180963 -8.8369404 -521.06285 0 570600 -521.06285 -521.06285 -3.6216711 -6.0985649 -4.3024183 -0.46403012 -521.06285 0 570700 -521.06285 -521.06285 -1.8528626 -1.5287146 -1.6946449 -2.3352283 -521.06285 0 570800 -521.06286 -521.06286 -1.5473501 -4.2639417 -0.67236753 0.29425888 -521.06286 0 570900 -521.06286 -521.06286 0.35642821 0.36305468 0.3492364 0.35699354 -521.06286 0 571000 -521.06286 -521.06286 0.35544916 0.52074596 0.55199042 -0.0063889044 -521.06286 0 571100 -521.06286 -521.06286 0.15182527 -0.0013953624 -0.0086626277 0.46553381 -521.06286 0 571200 -521.06286 -521.06286 -0.12486534 -0.10815205 -0.15248275 -0.11396121 -521.06286 0 571228 -521.06286 -521.06286 -0.00042010344 -0.0036468182 0.00096673033 0.0014197776 -521.06286 0 Loop time of 1.43341 on 1 procs for 800 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 = -521.0624949 -521.062857542 -521.062857542 Force two-norm initial, final = 0.461579 5.51805e-06 Force max component initial, final = 0.445503 2.72933e-06 Final line search alpha, max atom move = 1 2.72933e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 85.54 Neigh | 0.021851 | 0.021851 | 0.021851 | 0.0 | 1.52 Comm | 0.042595 | 0.042595 | 0.042595 | 0.0 | 2.97 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1418 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 571228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571228 -521.09318 -521.09318 -34.660873 423.97626 -27.010973 -500.94791 -521.09318 0 571300 -521.09427 -521.09427 -6.5088372 -4.2242398 1.0300228 -16.332295 -521.09427 0 571400 -521.0943 -521.0943 -0.06140241 -0.11856603 -0.05948396 -0.0061572359 -521.0943 0 571500 -521.0943 -521.0943 -0.40307902 -0.10350815 -0.42734301 -0.67838591 -521.0943 0 571600 -521.0943 -521.0943 0.013506014 -0.24345485 0.31422258 -0.030249688 -521.0943 0 571700 -521.0943 -521.0943 0.028408877 0.02194903 0.033738766 0.029538834 -521.0943 0 571800 -521.0943 -521.0943 0.0066009762 0.030189613 -0.024019856 0.013633172 -521.0943 0 571900 -521.0943 -521.0943 -0.001222073 0.02607952 -0.014424344 -0.015321395 -521.0943 0 572000 -521.0943 -521.0943 -7.7767379e-05 5.5363975e-05 -3.2202092e-05 -0.00025646402 -521.0943 0 572100 -521.0943 -521.0943 1.3918958e-06 1.2610001e-06 4.8682448e-07 2.4278628e-06 -521.0943 0 572147 -521.0943 -521.0943 6.9508388e-09 9.5372597e-09 1.0426954e-08 8.8830318e-10 -521.0943 0 Loop time of 0.973438 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 = -521.093182266 -521.094296309 -521.094296309 Force two-norm initial, final = 0.507227 1.37601e-11 Force max component initial, final = 0.374973 7.80431e-12 Final line search alpha, max atom move = 1 7.80431e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83021 | 0.83021 | 0.83021 | 0.0 | 85.29 Neigh | 0.032033 | 0.032033 | 0.032033 | 0.0 | 3.29 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.08193 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 572147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572147 -521.13052 -521.13052 -162.55117 341.41109 -53.929356 -775.13526 -521.13052 0 572200 -521.13255 -521.13255 -21.391854 -34.419159 26.256193 -56.012595 -521.13255 0 572300 -521.1326 -521.1326 -3.0146694 -0.48311458 -5.5718731 -2.9890206 -521.1326 0 572400 -521.13261 -521.13261 -3.7736679 -4.8598868 -5.9198697 -0.54124716 -521.13261 0 572500 -521.13261 -521.13261 20.122139 14.942241 23.319341 22.104833 -521.13261 0 572600 -521.13261 -521.13261 0.22394172 -0.0090075332 0.38238477 0.29844794 -521.13261 0 572700 -521.13261 -521.13261 0.14655652 0.21116947 0.202746 0.025754079 -521.13261 0 572741 -521.13261 -521.13261 -0.15135408 -0.29888446 0.028446168 -0.18362395 -521.13261 0 Loop time of 0.639082 on 1 procs for 594 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 = -521.130518478 -521.132606289 -521.132606289 Force two-norm initial, final = 0.656656 0.000280025 Force max component initial, final = 0.580154 0.000223637 Final line search alpha, max atom move = 1 0.000223637 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5511 | 0.5511 | 0.5511 | 0.0 | 86.23 Neigh | 0.014344 | 0.014344 | 0.014344 | 0.0 | 2.24 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.84 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05481 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 572741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572741 -521.17454 -521.17454 -236.50659 281.32878 -48.701701 -942.14685 -521.17454 0 572800 -521.1775 -521.1775 -123.37787 -185.04322 -74.547924 -110.54246 -521.1775 0 572900 -521.17757 -521.17757 4.6206431 4.5398642 5.6201039 3.7019612 -521.17757 0 573000 -521.17757 -521.17757 -0.47287005 -1.439876 0.93077184 -0.90950603 -521.17757 0 573100 -521.17757 -521.17757 -0.85696208 -2.0297856 -1.5488202 1.0077195 -521.17757 0 573200 -521.17757 -521.17757 0.30663959 -0.13387174 0.44723425 0.60655627 -521.17757 0 573300 -521.17757 -521.17757 0.16714378 0.19194119 0.085395996 0.22409414 -521.17757 0 573400 -521.17757 -521.17757 0.11492504 0.092829035 0.092976304 0.15896978 -521.17757 0 573500 -521.17757 -521.17757 0.00061327553 0.0020446673 -0.0010184752 0.00081363447 -521.17757 0 573600 -521.17757 -521.17757 4.4121488e-06 1.0599707e-05 2.1114568e-06 5.2528284e-07 -521.17757 0 573700 -521.17757 -521.17757 -1.990782e-08 -2.1181006e-08 -2.0962433e-08 -1.758002e-08 -521.17757 0 573701 -521.17757 -521.17757 1.3441752e-09 4.0690408e-09 2.6033083e-09 -2.6398236e-09 -521.17757 0 Loop time of 1.05479 on 1 procs for 960 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 = -521.174542486 -521.177566172 -521.177566172 Force two-norm initial, final = 0.763785 7.72886e-12 Force max component initial, final = 0.705042 3.04403e-12 Final line search alpha, max atom move = 1 3.04403e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89843 | 0.89843 | 0.89843 | 0.0 | 85.18 Neigh | 0.035169 | 0.035169 | 0.035169 | 0.0 | 3.33 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 2.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.09 Other | | 0.08974 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 573701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573701 -521.22345 -521.22345 -312.62326 144.78718 -38.812402 -1043.8446 -521.22345 0 573800 -521.22737 -521.22737 2.8377882 5.5970984 3.9393935 -1.0231274 -521.22737 0 573900 -521.22737 -521.22737 2.1753732 -0.8926485 3.9448798 3.4738882 -521.22737 0 574000 -521.22737 -521.22737 1.6805008 0.14585823 0.94019812 3.9554461 -521.22737 0 574100 -521.22737 -521.22737 0.020258342 -0.24713927 0.044914082 0.26300022 -521.22737 0 574200 -521.22737 -521.22737 -0.0030346293 0.010676716 0.0075742761 -0.02735488 -521.22737 0 574288 -521.22737 -521.22737 -0.00019578242 -0.00023517368 0.00033711709 -0.00068929065 -521.22737 0 Loop time of 0.7709 on 1 procs for 587 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223450504 -521.227369849 -521.227369849 Force two-norm initial, final = 0.822901 6.39112e-07 Force max component initial, final = 0.780996 5.15785e-07 Final line search alpha, max atom move = 1 5.15785e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68436 | 0.68436 | 0.68436 | 0.0 | 88.77 Neigh | 0.016854 | 0.016854 | 0.016854 | 0.0 | 2.19 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 2.26 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.05158 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 574288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574288 -521.27364 -521.27364 -413.31773 -71.712281 -45.848584 -1122.3923 -521.27364 0 574300 -521.27738 -521.27738 -117.48279 -36.143785 -18.16095 -298.14363 -521.27738 0 574400 -521.27843 -521.27843 58.728109 66.633279 60.68234 48.868707 -521.27843 0 574500 -521.27844 -521.27844 0.48624109 0.14916464 0.4013871 0.90817152 -521.27844 0 574600 -521.27844 -521.27844 -0.11768955 -0.12329878 -0.12620179 -0.10356808 -521.27844 0 574700 -521.27844 -521.27844 6.5072697e-08 3.2680383e-05 -1.7759393e-05 -1.4725771e-05 -521.27844 0 574800 -521.27844 -521.27844 1.7238454e-09 6.0911328e-09 1.5101581e-09 -2.4297546e-09 -521.27844 0 574809 -521.27844 -521.27844 2.6046425e-08 3.6801568e-08 1.4425188e-08 2.691252e-08 -521.27844 0 Loop time of 0.598856 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 = -521.273638589 -521.278442895 -521.278442895 Force two-norm initial, final = 0.88181 3.61362e-11 Force max component initial, final = 0.83958 2.75198e-11 Final line search alpha, max atom move = 1 2.75198e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47407 | 0.47407 | 0.47407 | 0.0 | 79.16 Neigh | 0.058327 | 0.058327 | 0.058327 | 0.0 | 9.74 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.08 Other | | 0.04702 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 574809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574809 -521.32118 -521.32118 -490.48627 -233.72564 -61.997198 -1175.736 -521.32118 0 574900 -521.32647 -521.32647 -69.810481 -152.41081 -1.7268463 -55.293782 -521.32647 0 575000 -521.32662 -521.32662 -6.7492695 -19.985252 -3.2567224 2.9941662 -521.32662 0 575100 -521.32662 -521.32662 1.3021236 3.9967386 -0.16575204 0.075384295 -521.32662 0 575200 -521.32662 -521.32662 0.42654522 1.863004 -0.61152025 0.028151923 -521.32662 0 575300 -521.32662 -521.32662 0.72544873 0.66818883 0.87494692 0.63321043 -521.32662 0 575400 -521.32662 -521.32662 0.015058998 0.017010296 0.013684504 0.014482192 -521.32662 0 575500 -521.32662 -521.32662 3.14387e-05 0.00017475564 -3.0644498e-05 -4.9795045e-05 -521.32662 0 575600 -521.32662 -521.32662 3.2143453e-08 3.1218356e-08 3.0714712e-08 3.449729e-08 -521.32662 0 575631 -521.32662 -521.32662 5.8298556e-10 3.4905874e-09 5.3372053e-09 -7.078836e-09 -521.32662 0 Loop time of 0.944332 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 = -521.321179937 -521.326622081 -521.326622081 Force two-norm initial, final = 0.939913 9.45095e-12 Force max component initial, final = 0.879263 5.2943e-12 Final line search alpha, max atom move = 1 5.2943e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77091 | 0.77091 | 0.77091 | 0.0 | 81.64 Neigh | 0.06817 | 0.06817 | 0.06817 | 0.0 | 7.22 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 3.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.09 Other | | 0.07564 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 142 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 : 575631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575631 -521.36338 -521.36338 -497.19027 -227.44572 -66.907746 -1197.2174 -521.36338 0 575700 -521.36869 -521.36869 152.40352 78.401062 199.09179 179.71771 -521.36869 0 575800 -521.36894 -521.36894 -0.59217853 -0.48642701 -0.69833613 -0.59177245 -521.36894 0 575900 -521.36894 -521.36894 -0.087351621 -0.058476506 -0.091484233 -0.11209412 -521.36894 0 576000 -521.36894 -521.36894 -0.018905272 0.054337651 -0.19049093 0.079437458 -521.36894 0 576041 -521.36894 -521.36894 0.0098868598 -0.028478481 -0.049651519 0.10779058 -521.36894 0 Loop time of 0.468968 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.363380343 -521.368944936 -521.368944936 Force two-norm initial, final = 0.953474 9.98634e-05 Force max component initial, final = 0.895081 8.0596e-05 Final line search alpha, max atom move = 1 8.0596e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37965 | 0.37965 | 0.37965 | 0.0 | 80.95 Neigh | 0.037672 | 0.037672 | 0.037672 | 0.0 | 8.03 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.06 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.08 Other | | 0.03684 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 576041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576041 -521.40019 -521.40019 -477.67312 -160.26249 -44.952819 -1227.8041 -521.40019 0 576100 -521.40533 -521.40533 -162.31672 -321.08427 -44.162784 -121.70311 -521.40533 0 576200 -521.40552 -521.40552 4.1003686 4.4649294 4.3621999 3.4739766 -521.40552 0 576300 -521.40552 -521.40552 0.59002608 0.49791095 0.63964193 0.63252535 -521.40552 0 576400 -521.40552 -521.40552 0.065174641 -0.010758023 0.070022961 0.13625899 -521.40552 0 576500 -521.40552 -521.40552 -0.0029569187 -0.00089086663 -0.0026640228 -0.0053158667 -521.40552 0 576597 -521.40552 -521.40552 0.0014803131 0.0014239277 0.0015043662 0.0015126454 -521.40552 0 Loop time of 0.632714 on 1 procs for 556 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 = -521.400193631 -521.405519455 -521.405519455 Force two-norm initial, final = 0.961691 2.32607e-06 Force max component initial, final = 0.917687 1.13073e-06 Final line search alpha, max atom move = 1 1.13073e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50448 | 0.50448 | 0.50448 | 0.0 | 79.73 Neigh | 0.05899 | 0.05899 | 0.05899 | 0.0 | 9.32 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.04886 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 113 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 : 576597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576597 -521.43509 -521.43509 -557.28977 -361.24788 2.9637377 -1313.5852 -521.43509 0 576600 -521.43532 -521.43532 361.73488 276.04904 129.89387 679.26173 -521.43532 0 576700 -521.44021 -521.44021 0.95604481 1.3819972 3.0371531 -1.5510158 -521.44021 0 576800 -521.44024 -521.44024 0.31498916 -1.2418475 1.5108627 0.67595232 -521.44024 0 576900 -521.44024 -521.44024 -6.2647935e-05 -0.00089497927 0.00022203556 0.00048499991 -521.44024 0 577000 -521.44024 -521.44024 4.9048697e-07 4.2341452e-07 5.5992028e-07 4.881261e-07 -521.44024 0 577100 -521.44024 -521.44024 3.6396591e-09 2.4171191e-08 -2.1096793e-08 7.8445798e-09 -521.44024 0 577110 -521.44024 -521.44024 8.4076118e-09 1.4417711e-08 1.1573406e-08 -7.6828205e-10 -521.44024 0 Loop time of 0.608186 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.435089552 -521.440244258 -521.440244258 Force two-norm initial, final = 1.04578 1.54501e-11 Force max component initial, final = 0.981512 1.07693e-11 Final line search alpha, max atom move = 1 1.07693e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48989 | 0.48989 | 0.48989 | 0.0 | 80.55 Neigh | 0.049804 | 0.049804 | 0.049804 | 0.0 | 8.19 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 3.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.049 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 577110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577110 -521.4732 -521.4732 -722.35962 -866.68257 65.402059 -1365.7983 -521.4732 0 577200 -521.47783 -521.47783 17.347664 19.696285 45.524976 -13.178269 -521.47783 0 577300 -521.47789 -521.47789 0.11946472 0.59876062 -0.06226855 -0.17809793 -521.47789 0 577400 -521.47789 -521.47789 0.69968783 1.5355287 0.40218254 0.16135224 -521.47789 0 577500 -521.47789 -521.47789 0.51278762 0.57188127 0.13336397 0.8331176 -521.47789 0 577600 -521.47789 -521.47789 0.11915498 0.080290471 0.35829765 -0.08112319 -521.47789 0 577700 -521.47789 -521.47789 0.046281638 0.0050020991 0.040667129 0.093175685 -521.47789 0 577800 -521.47789 -521.47789 0.021854738 0.019873682 0.023031099 0.022659433 -521.47789 0 577900 -521.47789 -521.47789 8.7592704e-07 3.628879e-06 -4.1182971e-06 3.1171993e-06 -521.47789 0 577994 -521.47789 -521.47789 -3.6374472e-08 -3.2838924e-08 -4.5544519e-08 -3.0739972e-08 -521.47789 0 Loop time of 1.15128 on 1 procs for 884 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 = -521.47320057 -521.477887233 -521.477887233 Force two-norm initial, final = 1.2285 4.93356e-11 Force max component initial, final = 1.02018 3.39999e-11 Final line search alpha, max atom move = 1 3.39999e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97411 | 0.97411 | 0.97411 | 0.0 | 84.61 Neigh | 0.044624 | 0.044624 | 0.044624 | 0.0 | 3.88 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 2.63 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.1012 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 577994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577994 -521.51531 -521.51531 -728.51179 -1185.0123 140.1471 -1140.6702 -521.51531 0 578000 -521.5166 -521.5166 1089.8162 766.83617 1519.2985 983.31408 -521.5166 0 578100 -521.51818 -521.51818 -55.30351 -61.571829 -44.831968 -59.506734 -521.51818 0 578200 -521.5182 -521.5182 1.0080825 1.7081259 0.5105807 0.80554091 -521.5182 0 578300 -521.5182 -521.5182 0.015353695 -0.051280942 0.066636102 0.030705926 -521.5182 0 578400 -521.5182 -521.5182 0.00083824869 0.0055374626 -0.0031613144 0.00013859782 -521.5182 0 578464 -521.5182 -521.5182 3.7190856e-05 8.1265915e-05 -3.8671373e-06 3.417379e-05 -521.5182 0 Loop time of 0.838113 on 1 procs for 470 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 = -521.515314019 -521.518195793 -521.518195793 Force two-norm initial, final = 1.24358 7.25423e-08 Force max component initial, final = 0.884813 6.0674e-08 Final line search alpha, max atom move = 1 6.0674e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68339 | 0.68339 | 0.68339 | 0.0 | 81.54 Neigh | 0.052942 | 0.052942 | 0.052942 | 0.0 | 6.32 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.22 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.06 Other | | 0.08251 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578464 -521.55228 -521.55228 -402.36247 -906.18755 241.33588 -542.23574 -521.55228 0 578500 -521.55289 -521.55289 -168.23931 -300.75187 -75.130188 -128.83587 -521.55289 0 578600 -521.55298 -521.55298 -3.890473 -2.7200133 -10.55598 1.604574 -521.55298 0 578700 -521.55298 -521.55298 0.063724924 0.4894912 -0.60705942 0.30874299 -521.55298 0 578800 -521.55298 -521.55298 0.015342089 0.08656569 -0.065242732 0.024703308 -521.55298 0 578900 -521.55298 -521.55298 -0.0002455197 -0.00033753866 -0.00011937589 -0.00027964454 -521.55298 0 579000 -521.55298 -521.55298 5.0299069e-08 1.975216e-08 1.4165433e-07 -1.0509287e-08 -521.55298 0 579068 -521.55298 -521.55298 -3.6636525e-09 -5.0921556e-09 -3.0658964e-09 -2.8329055e-09 -521.55298 0 Loop time of 0.743081 on 1 procs for 604 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 = -521.552278268 -521.552984804 -521.552984804 Force two-norm initial, final = 0.812086 1.53404e-11 Force max component initial, final = 0.676405 3.80119e-12 Final line search alpha, max atom move = 1 3.80119e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63718 | 0.63718 | 0.63718 | 0.0 | 85.75 Neigh | 0.023359 | 0.023359 | 0.023359 | 0.0 | 3.14 Comm | 0.020344 | 0.020344 | 0.020344 | 0.0 | 2.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.09 Other | | 0.06144 | | | 8.27 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 = 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 : 579068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579068 -521.57245 -521.57245 96.169219 -252.24989 336.89617 203.86138 -521.57245 0 579100 -521.57276 -521.57276 -57.24568 -36.646784 -18.521896 -116.56836 -521.57276 0 579200 -521.57279 -521.57279 -2.3893755 -1.842721 -2.9640887 -2.3613167 -521.57279 0 579300 -521.57279 -521.57279 0.47623885 -0.44459929 0.48389068 1.3894252 -521.57279 0 579400 -521.57279 -521.57279 0.45622224 0.68583127 1.05095 -0.36811458 -521.57279 0 579500 -521.57279 -521.57279 -0.00025941596 -0.00035426193 -0.0012914494 0.00086746343 -521.57279 0 579600 -521.57279 -521.57279 -1.9442111e-06 -2.4237113e-05 1.2656255e-06 1.7138854e-05 -521.57279 0 579685 -521.57279 -521.57279 4.1077481e-07 4.1620664e-07 3.5661056e-07 4.5950722e-07 -521.57279 0 Loop time of 1.06536 on 1 procs for 617 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 = -521.572449569 -521.572794493 -521.572794493 Force two-norm initial, final = 0.355948 5.34881e-10 Force max component initial, final = 0.251431 3.42934e-10 Final line search alpha, max atom move = 1 3.42934e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90454 | 0.90454 | 0.90454 | 0.0 | 84.90 Neigh | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.55 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 3.52 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.09532 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 579685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579685 -521.5719 -521.5719 491.72737 314.46163 355.16909 805.55138 -521.5719 0 579700 -521.5732 -521.5732 -35.699707 -64.394068 -74.799896 32.094842 -521.5732 0 579800 -521.57346 -521.57346 -24.705718 -17.333802 -0.93352563 -55.849826 -521.57346 0 579900 -521.57346 -521.57346 1.4678841 0.33377585 0.24460913 3.8252672 -521.57346 0 580000 -521.57346 -521.57346 1.0209708 1.909269 -0.87199448 2.025638 -521.57346 0 580100 -521.57346 -521.57346 -1.2514136e-05 -0.0035317125 0.0020568615 0.0014373086 -521.57346 0 580200 -521.57346 -521.57346 4.6798425e-08 -2.5429288e-06 1.5298984e-06 1.1534257e-06 -521.57346 0 580293 -521.57346 -521.57346 1.6126592e-07 1.974132e-07 1.1449515e-07 1.7188941e-07 -521.57346 0 Loop time of 0.86743 on 1 procs for 608 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 = -521.571900605 -521.573459874 -521.573459874 Force two-norm initial, final = 0.71448 2.17237e-10 Force max component initial, final = 0.601225 1.47371e-10 Final line search alpha, max atom move = 1 1.47371e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72923 | 0.72923 | 0.72923 | 0.0 | 84.07 Neigh | 0.049215 | 0.049215 | 0.049215 | 0.0 | 5.67 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 2.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.06534 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580293 -521.55262 -521.55262 647.83554 536.37127 271.82147 1135.3139 -521.55262 0 580300 -521.55439 -521.55439 -432.24554 -618.24947 -845.67602 167.18889 -521.55439 0 580400 -521.55531 -521.55531 1.1876782 2.758403 -5.4615677 6.2661994 -521.55531 0 580500 -521.55531 -521.55531 1.1123842 1.2513477 1.0229798 1.0628252 -521.55531 0 580600 -521.55531 -521.55531 -0.00057297696 -0.00083091366 -0.00029655354 -0.00059146367 -521.55531 0 580700 -521.55531 -521.55531 -4.860685e-08 -6.9352326e-08 -5.6468595e-08 -1.9999629e-08 -521.55531 0 580758 -521.55531 -521.55531 -1.019596e-07 -1.4150781e-07 -1.1678524e-07 -4.7585753e-08 -521.55531 0 Loop time of 0.58846 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.552618997 -521.555311911 -521.555311911 Force two-norm initial, final = 0.979849 1.42956e-10 Force max component initial, final = 0.847499 1.05657e-10 Final line search alpha, max atom move = 1 1.05657e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47509 | 0.47509 | 0.47509 | 0.0 | 80.73 Neigh | 0.046201 | 0.046201 | 0.046201 | 0.0 | 7.85 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.04 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.08 Other | | 0.04871 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 86 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580758 -521.51815 -521.51815 642.70579 511.78455 157.25106 1259.0818 -521.51815 0 580800 -521.52115 -521.52115 -7.3494755 124.12259 -117.17281 -28.998206 -521.52115 0 580900 -521.52126 -521.52126 -7.0975621 -17.379148 -3.9345894 0.021051421 -521.52126 0 581000 -521.52126 -521.52126 0.79948131 0.91712512 1.0582597 0.4230591 -521.52126 0 581100 -521.52126 -521.52126 -0.1875718 0.097177741 0.072111004 -0.73200413 -521.52126 0 581200 -521.52126 -521.52126 -8.7100352e-06 -0.0023606143 0.00055578088 0.0017787033 -521.52126 0 581300 -521.52126 -521.52126 8.8170572e-05 9.5760512e-05 7.9913e-05 8.8838205e-05 -521.52126 0 581400 -521.52126 -521.52126 -2.411862e-07 -2.6936817e-07 -2.5044195e-07 -2.0374848e-07 -521.52126 0 581451 -521.52126 -521.52126 -3.1887311e-09 -4.0179816e-09 1.6104987e-10 -5.7092615e-09 -521.52126 0 Loop time of 1.16844 on 1 procs for 693 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 = -521.518148342 -521.521260143 -521.521260143 Force two-norm initial, final = 1.04343 8.86675e-12 Force max component initial, final = 0.94011 4.26257e-12 Final line search alpha, max atom move = 1 4.26257e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95134 | 0.95134 | 0.95134 | 0.0 | 81.42 Neigh | 0.03233 | 0.03233 | 0.03233 | 0.0 | 2.77 Comm | 0.037683 | 0.037683 | 0.037683 | 0.0 | 3.23 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.01644 | 0.01644 | 0.01644 | 0.0 | 1.41 Other | | 0.1305 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 581451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581451 -521.47352 -521.47352 619.18598 457.82681 109.29568 1290.4354 -521.47352 0 581500 -521.47656 -521.47656 18.874025 21.730192 41.001185 -6.1093019 -521.47656 0 581600 -521.47663 -521.47663 -1.6718934 -2.51348 -2.8475072 0.34530701 -521.47663 0 581700 -521.47663 -521.47663 -1.0752469 -1.3555954 -1.0797731 -0.79037218 -521.47663 0 581800 -521.47663 -521.47663 -0.3693535 -0.32172339 -0.2969517 -0.4893854 -521.47663 0 581886 -521.47663 -521.47663 4.4040987e-05 0.0025668526 0.014925503 -0.017360233 -521.47663 0 Loop time of 0.665342 on 1 procs for 435 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 = -521.473519129 -521.476626585 -521.476626585 Force two-norm initial, final = 1.04625 1.776e-05 Force max component initial, final = 0.963751 1.29641e-05 Final line search alpha, max atom move = 1 1.29641e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 75.35 Neigh | 0.086537 | 0.086537 | 0.086537 | 0.0 | 13.01 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 2.65 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.06 Other | | 0.0593 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581886 -521.42571 -521.42571 631.81521 485.94713 159.49977 1249.9987 -521.42571 0 581900 -521.42803 -521.42803 -61.119776 -70.870968 -52.072202 -60.416157 -521.42803 0 582000 -521.42854 -521.42854 -1.3989255 -2.2335259 -2.5086713 0.54542075 -521.42854 0 582100 -521.42854 -521.42854 -0.062854948 0.39745797 -0.18020302 -0.40581979 -521.42854 0 582200 -521.42854 -521.42854 -0.0011511728 0.00062634661 -0.0039146664 -0.0001651985 -521.42854 0 582300 -521.42854 -521.42854 -9.9059819e-07 -4.8884049e-07 -1.074239e-06 -1.4087151e-06 -521.42854 0 582302 -521.42854 -521.42854 5.7350856e-08 2.2577339e-07 -2.9945809e-07 2.4573727e-07 -521.42854 0 Loop time of 0.603312 on 1 procs for 416 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 = -521.42571367 -521.42854003 -521.42854003 Force two-norm initial, final = 1.02649 3.43743e-10 Force max component initial, final = 0.933776 2.23783e-10 Final line search alpha, max atom move = 1 2.23783e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5066 | 0.5066 | 0.5066 | 0.0 | 83.97 Neigh | 0.038802 | 0.038802 | 0.038802 | 0.0 | 6.43 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 2.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.07 Other | | 0.04222 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 582302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582302 -521.38124 -521.38124 609.99271 517.90231 234.18829 1077.8875 -521.38124 0 582400 -521.38335 -521.38335 3.4043898 4.04405 2.4691869 3.6999324 -521.38335 0 582500 -521.38336 -521.38336 4.8027147 2.3275564 3.1695679 8.9110197 -521.38336 0 582600 -521.38336 -521.38336 0.054770189 0.037794131 -0.17913242 0.30564885 -521.38336 0 582700 -521.38336 -521.38336 0.27600821 0.19128477 0.29559584 0.34114403 -521.38336 0 582800 -521.38336 -521.38336 1.76848e-05 7.1837625e-05 6.9144288e-05 -8.7927512e-05 -521.38336 0 582900 -521.38336 -521.38336 1.0521744e-07 -1.6626541e-06 2.3292796e-06 -3.5097316e-07 -521.38336 0 582983 -521.38336 -521.38336 1.6015136e-08 -1.1207414e-09 3.0846873e-08 1.8319277e-08 -521.38336 0 Loop time of 1.02078 on 1 procs for 681 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 = -521.381244163 -521.383361529 -521.383361529 Force two-norm initial, final = 0.924392 2.85421e-11 Force max component initial, final = 0.805406 2.30565e-11 Final line search alpha, max atom move = 1 2.30565e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82723 | 0.82723 | 0.82723 | 0.0 | 81.04 Neigh | 0.04153 | 0.04153 | 0.04153 | 0.0 | 4.07 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 3.59 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.1145 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 582983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582983 -521.34278 -521.34278 470.34732 415.45972 239.16945 756.4128 -521.34278 0 583000 -521.34368 -521.34368 -22.030315 18.89583 -37.193052 -47.793724 -521.34368 0 583100 -521.34388 -521.34388 -11.7997 -23.212859 -19.58858 7.4023376 -521.34388 0 583200 -521.34388 -521.34388 -0.57950552 -0.48281604 -0.61509325 -0.64060726 -521.34388 0 583300 -521.34388 -521.34388 -0.67924319 0.016832618 -0.9955715 -1.0589907 -521.34388 0 583400 -521.34388 -521.34388 -0.02986071 -0.075824806 0.10918755 -0.12294488 -521.34388 0 583500 -521.34388 -521.34388 -0.0061958818 -0.0278725 -0.022383367 0.031668222 -521.34388 0 583600 -521.34388 -521.34388 -0.0035965339 -0.0040703378 -0.0026810583 -0.0040382055 -521.34388 0 583700 -521.34388 -521.34388 -0.0040934629 -0.0025718888 -0.0058559265 -0.0038525735 -521.34388 0 583792 -521.34388 -521.34388 -3.0609208e-08 4.6362331e-08 6.4546151e-09 -1.4464457e-07 -521.34388 0 Loop time of 0.995417 on 1 procs for 809 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 = -521.342780566 -521.343882914 -521.343882914 Force two-norm initial, final = 0.678844 1.17892e-10 Force max component initial, final = 0.565332 1.08106e-10 Final line search alpha, max atom move = 1 1.08106e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82347 | 0.82347 | 0.82347 | 0.0 | 82.73 Neigh | 0.059986 | 0.059986 | 0.059986 | 0.0 | 6.03 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.85 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.08 Other | | 0.0826 | | | 8.30 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 = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583792 -521.30956 -521.30956 237.95775 171.33805 155.13017 387.40504 -521.30956 0 583800 -521.30975 -521.30975 125.71148 70.542985 61.213736 245.37771 -521.30975 0 583900 -521.30986 -521.30986 -2.6574944 -1.1672871 -2.8633732 -3.9418229 -521.30986 0 584000 -521.30986 -521.30986 0.94262565 0.62423644 1.6531992 0.55044136 -521.30986 0 584100 -521.30986 -521.30986 0.6835303 0.1440393 1.5975627 0.30898885 -521.30986 0 584200 -521.30986 -521.30986 0.23928592 0.29157905 0.17410809 0.25217063 -521.30986 0 584300 -521.30986 -521.30986 0.13539397 0.19422026 0.097778774 0.11418289 -521.30986 0 584400 -521.30986 -521.30986 0.56257702 0.83509818 -0.28838178 1.1410147 -521.30986 0 584500 -521.30986 -521.30986 -0.46747218 -0.56300947 -0.36475603 -0.47465104 -521.30986 0 584600 -521.30986 -521.30986 -0.0026052156 0.0015305428 -0.0019351168 -0.0074110728 -521.30986 0 584700 -521.30986 -521.30986 -0.00058899689 -0.0010765644 -0.0017293549 0.0010389286 -521.30986 0 584800 -521.30986 -521.30986 -0.00013704719 -9.5640877e-05 0.00011892684 -0.00043442754 -521.30986 0 584900 -521.30986 -521.30986 4.0271253e-08 3.9091858e-07 -9.0398096e-08 -1.7970672e-07 -521.30986 0 584964 -521.30986 -521.30986 -6.7590996e-08 8.0125134e-08 4.9877186e-08 -3.3277531e-07 -521.30986 0 Loop time of 1.4072 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.30955923 -521.30986364 -521.30986364 Force two-norm initial, final = 0.342187 2.66885e-10 Force max component initial, final = 0.289593 2.48757e-10 Final line search alpha, max atom move = 1 2.48757e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 86.10 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 1.96 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 2.84 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.09 Other | | 0.1266 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 584964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584964 -521.28101 -521.28101 30.770428 -70.657121 41.026694 121.94171 -521.28101 0 585000 -521.28103 -521.28103 16.422861 23.838961 18.791344 6.6382769 -521.28103 0 585100 -521.28104 -521.28104 -0.66522203 -0.77762032 -0.65765255 -0.56039321 -521.28104 0 585200 -521.28104 -521.28104 -0.17999656 -0.17103694 -0.35728634 -0.011666409 -521.28104 0 585300 -521.28104 -521.28104 -0.57982032 -0.8886132 -0.41191367 -0.43893409 -521.28104 0 585400 -521.28104 -521.28104 -0.11012537 -0.062916767 -0.20563632 -0.061823016 -521.28104 0 585432 -521.28104 -521.28104 -0.16999446 -0.17786186 -0.1675338 -0.16458772 -521.28104 0 Loop time of 0.545097 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.281014535 -521.28103778 -521.28103778 Force two-norm initial, final = 0.110802 0.000223122 Force max component initial, final = 0.0911625 0.000132974 Final line search alpha, max atom move = 1 0.000132974 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46755 | 0.46755 | 0.46755 | 0.0 | 85.77 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 2.47 Comm | 0.015476 | 0.015476 | 0.015476 | 0.0 | 2.84 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04799 | | | 8.80 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: 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 = 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 : 585432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585432 -521.25889 -521.25889 -58.930367 -173.20721 -39.191613 35.607719 -521.25889 0 585500 -521.25897 -521.25897 -1.6957676 -2.2107706 -1.8581346 -1.0183975 -521.25897 0 585600 -521.25897 -521.25897 -0.51474328 -0.25147332 -0.30795329 -0.98480322 -521.25897 0 585700 -521.25897 -521.25897 -1.1910909 -2.1953846 -0.43389293 -0.94399528 -521.25897 0 585800 -521.25897 -521.25897 0.2168073 0.21717428 0.21672637 0.21652126 -521.25897 0 585900 -521.25897 -521.25897 0.013112763 0.012119388 0.011999225 0.015219678 -521.25897 0 586000 -521.25897 -521.25897 0.00021820385 0.0019872607 -0.0017033614 0.00037071227 -521.25897 0 586100 -521.25897 -521.25897 0.0020102267 0.0018131524 0.001801779 0.0024157486 -521.25897 0 586200 -521.25897 -521.25897 -2.4252555e-06 1.3513223e-07 -2.5059177e-06 -4.9049811e-06 -521.25897 0 586300 -521.25897 -521.25897 3.3777663e-08 2.4105623e-08 7.1824301e-09 7.0044937e-08 -521.25897 0 586309 -521.25897 -521.25897 -4.9556947e-08 -9.6422493e-08 3.7833843e-08 -9.0082192e-08 -521.25897 0 Loop time of 1.29966 on 1 procs for 877 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 = -521.258890404 -521.258966882 -521.258966882 Force two-norm initial, final = 0.141283 1.03541e-10 Force max component initial, final = 0.12949 7.20873e-11 Final line search alpha, max atom move = 1 7.20873e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 88.50 Neigh | 0.0092685 | 0.0092685 | 0.0092685 | 0.0 | 0.71 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 2.25 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.1098 | | | 8.45 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 = 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 : 586309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586309 -521.24619 -521.24619 -10.297214 -88.368944 -37.901647 95.378949 -521.24619 0 586400 -521.24639 -521.24639 10.003777 7.3357783 8.7876253 13.887928 -521.24639 0 586500 -521.2464 -521.2464 -0.01827082 -0.73949567 0.23778767 0.44689554 -521.2464 0 586600 -521.2464 -521.2464 0.0014220382 -0.0024260361 0.00079043028 0.0059017204 -521.2464 0 586700 -521.2464 -521.2464 2.8380249e-06 1.5938199e-05 -2.39508e-05 1.6526675e-05 -521.2464 0 586800 -521.2464 -521.2464 -6.5137836e-08 -7.0522815e-08 -6.4738874e-08 -6.0151819e-08 -521.2464 0 586803 -521.2464 -521.2464 -6.8821835e-10 6.0907598e-09 -6.861832e-09 -1.2935829e-09 -521.2464 0 Loop time of 0.668827 on 1 procs for 494 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.246194531 -521.246395665 -521.246395665 Force two-norm initial, final = 0.12104 1.28036e-11 Force max component initial, final = 0.0713033 5.12967e-12 Final line search alpha, max atom move = 1 5.12967e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56554 | 0.56554 | 0.56554 | 0.0 | 84.56 Neigh | 0.0099812 | 0.0099812 | 0.0099812 | 0.0 | 1.49 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 2.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.08 Other | | 0.07655 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 586803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586803 -521.2446 -521.2446 106.06221 94.522184 46.03789 177.62655 -521.2446 0 586900 -521.2449 -521.2449 0.076117449 0.75144041 1.2252846 -1.7483726 -521.2449 0 587000 -521.2449 -521.2449 0.40555535 1.5955802 -0.87890835 0.49999414 -521.2449 0 587100 -521.2449 -521.2449 1.1253014 1.2457499 0.60256016 1.5275942 -521.2449 0 587200 -521.2449 -521.2449 -0.018250969 -0.089406672 -0.07525121 0.10990498 -521.2449 0 587300 -521.2449 -521.2449 0.27041163 0.0083412358 0.19393209 0.60896158 -521.2449 0 587400 -521.2449 -521.2449 0.27641368 0.1701813 0.33061588 0.32844385 -521.2449 0 587500 -521.2449 -521.2449 0.26688747 0.2926756 0.34796827 0.16001855 -521.2449 0 587600 -521.2449 -521.2449 -0.0051071805 -0.010918513 -0.0041093779 -0.000293651 -521.2449 0 587700 -521.2449 -521.2449 -1.9494596e-05 -3.4886593e-05 -3.1848598e-05 8.2514015e-06 -521.2449 0 587715 -521.2449 -521.2449 -0.00021080162 -0.00022834609 -0.00021500387 -0.0001890549 -521.2449 0 Loop time of 1.05808 on 1 procs for 912 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 = -521.244603281 -521.244896284 -521.244896284 Force two-norm initial, final = 0.174756 2.80662e-07 Force max component initial, final = 0.132786 1.70703e-07 Final line search alpha, max atom move = 1 1.70703e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92182 | 0.92182 | 0.92182 | 0.0 | 87.12 Neigh | 0.013771 | 0.013771 | 0.013771 | 0.0 | 1.30 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 2.77 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.09 Other | | 0.09197 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 587715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587715 -521.25231 -521.25231 172.30671 201.90004 153.82128 161.19881 -521.25231 0 587800 -521.25269 -521.25269 0.023536433 -0.10000226 -0.030601091 0.20121265 -521.25269 0 587900 -521.25269 -521.25269 -0.88615272 -1.0600541 -0.95302411 -0.64537996 -521.25269 0 588000 -521.25269 -521.25269 1.1892447e-05 -4.4062896e-05 1.0242351e-05 6.9497885e-05 -521.25269 0 588100 -521.25269 -521.25269 -2.2645418e-06 -2.5203338e-06 -2.0675031e-06 -2.2057883e-06 -521.25269 0 588129 -521.25269 -521.25269 1.107145e-08 4.0693127e-08 -3.1685276e-08 2.42065e-08 -521.25269 0 Loop time of 0.568179 on 1 procs for 414 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 = -521.252307519 -521.252694879 -521.252694879 Force two-norm initial, final = 0.243003 9.84107e-11 Force max component initial, final = 0.150932 3.04202e-11 Final line search alpha, max atom move = 1 3.04202e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49542 | 0.49542 | 0.49542 | 0.0 | 87.19 Neigh | 0.010156 | 0.010156 | 0.010156 | 0.0 | 1.79 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 2.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.04954 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 588129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588129 -521.26439 -521.26439 121.39681 138.22372 203.95007 22.01665 -521.26439 0 588200 -521.26496 -521.26496 -9.9214903 -16.999141 -18.689817 5.9244875 -521.26496 0 588300 -521.26496 -521.26496 -2.6184241 -2.4854114 -2.1556865 -3.2141745 -521.26496 0 588400 -521.26496 -521.26496 -0.53539365 -1.0243197 -0.30758929 -0.27427194 -521.26496 0 588500 -521.26496 -521.26496 3.0397173 2.4298403 2.4814688 4.2078427 -521.26496 0 588600 -521.26496 -521.26496 0.93584639 -0.07912422 1.3877116 1.4989518 -521.26496 0 588700 -521.26496 -521.26496 0.59751901 0.31114365 0.34314359 1.1382698 -521.26496 0 588800 -521.26496 -521.26496 0.11114803 -0.091900885 0.20757695 0.21776801 -521.26496 0 588900 -521.26496 -521.26496 -0.17055041 -0.082629158 -0.31989767 -0.10912439 -521.26496 0 589000 -521.26496 -521.26496 -0.021641041 -0.011547287 -0.027920865 -0.02545497 -521.26496 0 589100 -521.26496 -521.26496 -0.0076546249 -0.011467875 -0.0072700515 -0.0042259481 -521.26496 0 589200 -521.26496 -521.26496 0.0079599967 0.02483041 -0.010048242 0.0090978219 -521.26496 0 589300 -521.26496 -521.26496 3.0671066e-07 2.2005267e-07 3.8671585e-07 3.1336347e-07 -521.26496 0 Loop time of 1.21577 on 1 procs for 1171 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 = -521.264388821 -521.264958231 -521.264958231 Force two-norm initial, final = 0.211189 5.89692e-10 Force max component initial, final = 0.152466 2.89074e-10 Final line search alpha, max atom move = 1 2.89074e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 86.91 Neigh | 0.018133 | 0.018133 | 0.018133 | 0.0 | 1.49 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 2.81 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.09 Other | | 0.1055 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 589300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589300 -521.27547 -521.27547 -15.806834 -24.776149 146.902 -169.54635 -521.27547 0 589400 -521.27631 -521.27631 0.60583166 1.2709969 0.34623673 0.20026137 -521.27631 0 589500 -521.27631 -521.27631 0.20842873 0.22894714 0.24476341 0.15157564 -521.27631 0 589600 -521.27631 -521.27631 -0.00035934131 -0.0011808291 0.00061193332 -0.0005091281 -521.27631 0 589700 -521.27631 -521.27631 9.2389804e-06 1.2930811e-05 7.0620688e-06 7.724061e-06 -521.27631 0 589800 -521.27631 -521.27631 1.7605053e-08 1.7464418e-08 2.0192071e-08 1.5158671e-08 -521.27631 0 589836 -521.27631 -521.27631 -1.4804832e-08 2.3991825e-08 -2.8805899e-08 -3.9600423e-08 -521.27631 0 Loop time of 0.68591 on 1 procs for 536 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 = -521.275470898 -521.276312889 -521.276312889 Force two-norm initial, final = 0.201413 4.59993e-11 Force max component initial, final = 0.126742 2.96043e-11 Final line search alpha, max atom move = 1 2.96043e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56227 | 0.56227 | 0.56227 | 0.0 | 81.97 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 3.86 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.47 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.0796 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 589836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589836 -521.28209 -521.28209 -127.65941 -92.508628 12.16395 -302.63356 -521.28209 0 589900 -521.28296 -521.28296 4.0244768 3.9111103 -30.006475 38.168795 -521.28296 0 590000 -521.28301 -521.28301 1.5823926 1.250336 3.2222853 0.27455648 -521.28301 0 590100 -521.28302 -521.28302 0.045165457 0.42145924 -0.18084529 -0.10511758 -521.28302 0 590200 -521.28302 -521.28302 -0.02285678 -0.086945677 0.28294233 -0.26456699 -521.28302 0 590300 -521.28302 -521.28302 -0.003008148 -0.002407945 -0.0030373401 -0.0035791588 -521.28302 0 590400 -521.28302 -521.28302 -0.0078176811 0.0011572603 -0.015208018 -0.0094022852 -521.28302 0 590500 -521.28302 -521.28302 -5.8112245e-05 -3.3161149e-05 -0.00010144247 -3.9733115e-05 -521.28302 0 590561 -521.28302 -521.28302 0.00023657831 0.00024192435 0.00023985087 0.00022795971 -521.28302 0 Loop time of 0.762081 on 1 procs for 725 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 = -521.28208622 -521.283015778 -521.283015778 Force two-norm initial, final = 0.259205 3.08637e-07 Force max component initial, final = 0.226208 1.80801e-07 Final line search alpha, max atom move = 1 1.80801e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62934 | 0.62934 | 0.62934 | 0.0 | 82.58 Neigh | 0.046842 | 0.046842 | 0.046842 | 0.0 | 6.15 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 3.02 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06205 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 95 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 : 590561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590561 -521.28313 -521.28313 -133.01894 47.871186 -129.72232 -317.20569 -521.28313 0 590600 -521.28366 -521.28366 -16.839363 -30.788615 -0.17868055 -19.550793 -521.28366 0 590700 -521.28373 -521.28373 -1.5823619 -1.7543506 -2.2100343 -0.7827009 -521.28373 0 590800 -521.28374 -521.28374 -0.04226664 -0.66661188 0.29502225 0.24478971 -521.28374 0 590892 -521.28374 -521.28374 -0.009327797 -0.0071675751 -0.0085687504 -0.012247065 -521.28374 0 Loop time of 0.385245 on 1 procs for 331 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 = -521.283127333 -521.283736123 -521.283736123 Force two-norm initial, final = 0.270347 1.27729e-05 Force max component initial, final = 0.237066 9.15329e-06 Final line search alpha, max atom move = 1 9.15329e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31293 | 0.31293 | 0.31293 | 0.0 | 81.23 Neigh | 0.028232 | 0.028232 | 0.028232 | 0.0 | 7.33 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 3.08 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.03185 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 590892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590892 -521.2795 -521.2795 -48.568054 308.23641 -215.07971 -238.86086 -521.2795 0 590900 -521.2796 -521.2796 -7.5357844 -10.84855 -10.064215 -1.6945886 -521.2796 0 591000 -521.27967 -521.27967 7.4377954 8.0551354 7.5742819 6.6839688 -521.27967 0 591100 -521.27967 -521.27967 0.057660265 0.039353313 0.24733727 -0.11370979 -521.27967 0 591200 -521.27967 -521.27967 0.31668284 0.41923406 0.25024133 0.28057312 -521.27967 0 591300 -521.27967 -521.27967 -0.0060556961 0.012080618 0.01294982 -0.043197527 -521.27967 0 591400 -521.27967 -521.27967 -0.00063271531 0.0013278712 -0.00069103374 -0.0025349834 -521.27967 0 591500 -521.27967 -521.27967 -0.00026334965 -0.0010147499 0.00051736541 -0.00029266447 -521.27967 0 591600 -521.27967 -521.27967 -5.0904189e-05 -0.00032817449 -0.00039690428 0.00057236621 -521.27967 0 591700 -521.27967 -521.27967 -9.1364785e-08 -2.6756526e-07 -3.9372248e-07 3.8719338e-07 -521.27967 0 591724 -521.27967 -521.27967 1.5735927e-09 -2.3232713e-08 -9.4550101e-09 3.7408502e-08 -521.27967 0 Loop time of 0.822931 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.279495167 -521.279670081 -521.279670081 Force two-norm initial, final = 0.33441 3.50304e-11 Force max component initial, final = 0.230333 2.79555e-11 Final line search alpha, max atom move = 1 2.79555e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71596 | 0.71596 | 0.71596 | 0.0 | 87.00 Neigh | 0.012168 | 0.012168 | 0.012168 | 0.0 | 1.48 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.83 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.07061 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 591724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591724 -521.27384 -521.27384 22.688283 418.36157 -224.35728 -125.93944 -521.27384 0 591800 -521.27396 -521.27396 -0.259766 -0.2439765 0.35597458 -0.89129609 -521.27396 0 591900 -521.27396 -521.27396 -0.059768705 -0.054218629 -0.13435166 0.0092641702 -521.27396 0 592000 -521.27396 -521.27396 -6.6750027e-07 -3.0275768e-06 -7.0886673e-06 8.1137433e-06 -521.27396 0 592089 -521.27396 -521.27396 -1.3003321e-06 -6.1540269e-07 -1.5697002e-06 -1.7158934e-06 -521.27396 0 Loop time of 0.386681 on 1 procs for 365 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 = -521.273842874 -521.273956571 -521.273956571 Force two-norm initial, final = 0.36945 1.7995e-09 Force max component initial, final = 0.312605 1.28222e-09 Final line search alpha, max atom move = 1 1.28222e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33517 | 0.33517 | 0.33517 | 0.0 | 86.68 Neigh | 0.0059872 | 0.0059872 | 0.0059872 | 0.0 | 1.55 Comm | 0.011 | 0.011 | 0.011 | 0.0 | 2.84 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.09 Other | | 0.03412 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592089 -521.26924 -521.26924 -0.91071747 185.1065 -181.77989 -6.0587686 -521.26924 0 592100 -521.26971 -521.26971 -27.661084 -4.639921 -38.553518 -39.789814 -521.26971 0 592200 -521.26973 -521.26973 -2.221153 -3.6181776 -0.55649388 -2.4887875 -521.26973 0 592300 -521.26973 -521.26973 -0.53646162 -0.29623222 -0.39128437 -0.92186827 -521.26973 0 592400 -521.26973 -521.26973 -0.53936553 -0.26745366 -0.76381757 -0.58682537 -521.26973 0 592500 -521.26973 -521.26973 0.016234591 -0.025507382 0.0053806497 0.068830505 -521.26973 0 592600 -521.26973 -521.26973 0.037824731 0.14711882 -0.014493459 -0.01915117 -521.26973 0 592700 -521.26973 -521.26973 0.21370873 0.29801588 0.18729912 0.15581121 -521.26973 0 592705 -521.26973 -521.26973 -0.13526853 -0.20272283 -0.16119658 -0.041886184 -521.26973 0 Loop time of 0.726732 on 1 procs for 616 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 = -521.269243111 -521.269732837 -521.269732837 Force two-norm initial, final = 0.21668 0.00019791 Force max component initial, final = 0.138316 0.000151477 Final line search alpha, max atom move = 1 0.000151477 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 86.77 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 1.49 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 2.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.06661 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 592705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592705 -521.2662 -521.2662 -54.34156 -210.73684 -116.97836 164.69052 -521.2662 0 592800 -521.2674 -521.2674 -0.27811231 -0.10773371 -0.48730432 -0.23929891 -521.2674 0 592900 -521.2674 -521.2674 -2.8441804 -3.792881 -3.4315617 -1.3080986 -521.2674 0 593000 -521.26741 -521.26741 -0.058774093 -0.14157786 -0.014977248 -0.019767176 -521.26741 0 593045 -521.26741 -521.26741 0.0071161161 0.0081027178 0.009690524 0.0035551064 -521.26741 0 Loop time of 0.623518 on 1 procs for 340 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.266197696 -521.267405019 -521.267405019 Force two-norm initial, final = 0.263279 1.23672e-05 Force max component initial, final = 0.157477 7.24203e-06 Final line search alpha, max atom move = 1 7.24203e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53409 | 0.53409 | 0.53409 | 0.0 | 85.66 Neigh | 0.02539 | 0.02539 | 0.02539 | 0.0 | 4.07 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 1.89 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.05 Other | | 0.05186 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 593045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593045 -521.26222 -521.26222 24.29646 -325.52753 -47.420887 445.8378 -521.26222 0 593100 -521.26458 -521.26458 -75.318588 -117.61038 -15.591213 -92.754168 -521.26458 0 593200 -521.26462 -521.26462 3.1729516 -1.0403938 2.9218459 7.6374028 -521.26462 0 593300 -521.26462 -521.26462 1.0075456 1.4801794 -0.69589658 2.2383539 -521.26462 0 593400 -521.26462 -521.26462 4.0160712 1.6815803 8.8952348 1.4713985 -521.26462 0 593500 -521.26462 -521.26462 1.4591579 0.80776723 3.2523259 0.31738048 -521.26462 0 593600 -521.26462 -521.26462 0.27176247 0.17838131 0.18175807 0.45514802 -521.26462 0 593700 -521.26462 -521.26462 0.11704506 0.14928367 0.056749789 0.14510171 -521.26462 0 593800 -521.26462 -521.26462 0.044801905 0.041945687 0.045001926 0.047458102 -521.26462 0 593900 -521.26462 -521.26462 0.00052920771 0.00078074746 0.00077186356 3.5012123e-05 -521.26462 0 594000 -521.26462 -521.26462 0.0024107998 0.0032637341 0.0031398181 0.00082884734 -521.26462 0 594100 -521.26462 -521.26462 1.5408905e-07 -0.00013721297 5.9300873e-05 7.8374363e-05 -521.26462 0 594200 -521.26462 -521.26462 -2.7287731e-07 -2.301862e-07 -2.683863e-07 -3.2005942e-07 -521.26462 0 594213 -521.26462 -521.26462 -1.903417e-08 -1.9122766e-08 -2.338651e-08 -1.4593234e-08 -521.26462 0 Loop time of 1.84733 on 1 procs for 1168 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 = -521.26221718 -521.264623985 -521.264623985 Force two-norm initial, final = 0.460931 2.94378e-11 Force max component initial, final = 0.333187 1.74793e-11 Final line search alpha, max atom move = 1 1.74793e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5761 | 1.5761 | 1.5761 | 0.0 | 85.32 Neigh | 0.070465 | 0.070465 | 0.070465 | 0.0 | 3.81 Comm | 0.035717 | 0.035717 | 0.035717 | 0.0 | 1.93 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.06 Other | | 0.1636 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 594213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594213 -521.25413 -521.25413 237.31608 -71.782438 2.0996023 781.63108 -521.25413 0 594300 -521.25807 -521.25807 6.8358173 12.970463 4.4969951 3.0399944 -521.25807 0 594400 -521.25809 -521.25809 3.1400326 -1.5955165 3.7648049 7.2508094 -521.25809 0 594500 -521.25809 -521.25809 4.417491 8.1896055 -2.8117119 7.8745795 -521.25809 0 594600 -521.25809 -521.25809 -4.6009439 -2.7877389 -5.2539312 -5.7611617 -521.25809 0 594700 -521.25809 -521.25809 -0.05666257 -0.23201185 0.12265579 -0.060631651 -521.25809 0 594800 -521.25809 -521.25809 -0.059534097 0.01257767 -0.1586083 -0.032571665 -521.25809 0 594900 -521.25809 -521.25809 -0.098057869 0.10320016 -0.37957537 -0.017798388 -521.25809 0 595000 -521.25809 -521.25809 -0.020341921 -0.064179489 -0.0037637365 0.0069174608 -521.25809 0 595004 -521.25809 -521.25809 -0.051028305 -0.0091093072 -0.11062355 -0.033352056 -521.25809 0 Loop time of 1.02324 on 1 procs for 791 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 = -521.254129165 -521.258089308 -521.258089308 Force two-norm initial, final = 0.640466 9.13804e-05 Force max component initial, final = 0.58421 8.26996e-05 Final line search alpha, max atom move = 1 8.26996e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87071 | 0.87071 | 0.87071 | 0.0 | 85.09 Neigh | 0.041972 | 0.041972 | 0.041972 | 0.0 | 4.10 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 2.71 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.08 Other | | 0.0818 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595004 -521.24055 -521.24055 408.64817 198.25335 13.915787 1013.7754 -521.24055 0 595100 -521.24558 -521.24558 -3.5781733 -4.5879075 -1.3391108 -4.8075016 -521.24558 0 595200 -521.2456 -521.2456 1.7098026 1.4331985 1.6214187 2.0747905 -521.2456 0 595300 -521.2456 -521.2456 -0.076159452 -0.08285868 -0.035471363 -0.11014831 -521.2456 0 595400 -521.2456 -521.2456 -0.014412064 -0.012947422 -0.013972854 -0.016315916 -521.2456 0 595500 -521.2456 -521.2456 -3.8687964e-07 3.6730988e-08 4.4715499e-07 -1.6445249e-06 -521.2456 0 595580 -521.2456 -521.2456 -4.1700258e-09 -1.662357e-08 3.6004229e-12 4.1098921e-09 -521.2456 0 Loop time of 0.74288 on 1 procs for 576 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 = -521.240547492 -521.245597076 -521.245597076 Force two-norm initial, final = 0.824878 1.69626e-11 Force max component initial, final = 0.757876 1.24312e-11 Final line search alpha, max atom move = 1 1.24312e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59401 | 0.59401 | 0.59401 | 0.0 | 79.96 Neigh | 0.061101 | 0.061101 | 0.061101 | 0.0 | 8.22 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 3.15 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.06362 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 114 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 : 595580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595580 -521.22192 -521.22192 395.42405 178.3497 -20.207896 1028.1304 -521.22192 0 595600 -521.22636 -521.22636 -130.2016 -151.77091 -182.11393 -56.719948 -521.22636 0 595700 -521.2268 -521.2268 1.6428428 0.3954413 2.7167694 1.8163178 -521.2268 0 595800 -521.2268 -521.2268 1.2004807 -0.55566484 3.5482795 0.60882753 -521.2268 0 595900 -521.2268 -521.2268 0.41245237 -0.080665668 0.64023646 0.67778631 -521.2268 0 596000 -521.2268 -521.2268 -0.086026143 0.038154165 -0.20375774 -0.092474855 -521.2268 0 596100 -521.2268 -521.2268 0.1315545 0.1501187 0.11169664 0.13284815 -521.2268 0 596200 -521.2268 -521.2268 0.00088323288 0.026801741 -0.031446281 0.0072942392 -521.2268 0 596300 -521.2268 -521.2268 -6.8619758e-05 -2.6948863e-05 -7.0660584e-05 -0.00010824983 -521.2268 0 596400 -521.2268 -521.2268 -1.5131016e-08 1.2078813e-08 -1.6293819e-07 1.0546633e-07 -521.2268 0 596438 -521.2268 -521.2268 -2.8067918e-08 -1.9008115e-07 1.0193001e-07 3.9473845e-09 -521.2268 0 Loop time of 1.01779 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 = -521.221915583 -521.226797383 -521.226797383 Force two-norm initial, final = 0.831684 1.61946e-10 Force max component initial, final = 0.768806 1.42178e-10 Final line search alpha, max atom move = 1 1.42178e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85194 | 0.85194 | 0.85194 | 0.0 | 83.70 Neigh | 0.045824 | 0.045824 | 0.045824 | 0.0 | 4.50 Comm | 0.030429 | 0.030429 | 0.030429 | 0.0 | 2.99 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.09 Other | | 0.0885 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 81 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 : 596438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596438 -521.20741 -521.20741 140.77518 202.53883 -224.23827 444.02498 -521.20741 0 596500 -521.20789 -521.20789 -0.85213501 2.0874016 -3.2573642 -1.3864424 -521.20789 0 596600 -521.20789 -521.20789 -0.66507843 -0.37496918 -0.48677172 -1.1334944 -521.20789 0 596700 -521.20789 -521.20789 -0.60329264 -0.30240654 -0.39375538 -1.113716 -521.20789 0 596800 -521.20789 -521.20789 -0.56845448 3.4025713 1.0634836 -6.1714183 -521.20789 0 596900 -521.20789 -521.20789 -0.24954108 0.050704371 -0.14278565 -0.65654195 -521.20789 0 597000 -521.20789 -521.20789 -0.026095465 -0.21786429 0.17000369 -0.030425797 -521.20789 0 597100 -521.20789 -521.20789 0.35007911 0.38481283 0.26530773 0.40011675 -521.20789 0 597200 -521.20789 -521.20789 -0.0031149351 -0.018900023 0.025272118 -0.0157169 -521.20789 0 597297 -521.20789 -521.20789 0.0010998546 -0.01706291 0.018386659 0.0019758146 -521.20789 0 Loop time of 0.970564 on 1 procs for 859 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 = -521.207412897 -521.207892923 -521.207892923 Force two-norm initial, final = 0.408675 3.01543e-05 Force max component initial, final = 0.332111 1.37549e-05 Final line search alpha, max atom move = 1 1.37549e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 86.31 Neigh | 0.025963 | 0.025963 | 0.025963 | 0.0 | 2.68 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 2.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07958 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 597297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597297 -521.17761 -521.17761 231.5465 -15.990058 -124.54975 835.17931 -521.17761 0 597300 -521.17782 -521.17782 636.14092 560.36074 496.59641 851.46561 -521.17782 0 597400 -521.18147 -521.18147 -13.037555 -11.596609 -9.2479394 -18.268116 -521.18147 0 597500 -521.18148 -521.18148 1.604148 1.6795045 1.8455764 1.2873631 -521.18148 0 597600 -521.18148 -521.18148 0.0094781024 0.11562729 0.009891138 -0.09708412 -521.18148 0 597700 -521.18148 -521.18148 -6.4813523e-05 0.00039535413 -0.00035900461 -0.00023079008 -521.18148 0 597800 -521.18148 -521.18148 0.0014122027 0.0013093712 0.0011538123 0.0017734246 -521.18148 0 597900 -521.18148 -521.18148 -3.7144624e-05 -0.00016574053 0.00010747591 -5.316926e-05 -521.18148 0 598000 -521.18148 -521.18148 9.3300732e-09 6.7725936e-07 -8.726953e-08 -5.6199961e-07 -521.18148 0 598083 -521.18148 -521.18148 -1.4374176e-07 4.7724421e-09 -1.6024057e-07 -2.7575714e-07 -521.18148 0 Loop time of 0.859304 on 1 procs for 786 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.177613154 -521.181476998 -521.181476998 Force two-norm initial, final = 0.683429 2.49399e-10 Force max component initial, final = 0.624733 2.06256e-10 Final line search alpha, max atom move = 1 2.06256e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72693 | 0.72693 | 0.72693 | 0.0 | 84.59 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 3.74 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 2.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.074 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 598083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598083 -521.14838 -521.14838 1.6966682 -345.03748 -195.79719 545.92467 -521.14838 0 598100 -521.15066 -521.15066 -64.304467 -67.03146 12.73445 -138.61639 -521.15066 0 598200 -521.15081 -521.15081 2.0146811 2.8909454 1.2928924 1.8602055 -521.15081 0 598300 -521.15082 -521.15082 -0.042099389 0.24255149 0.055262626 -0.42411228 -521.15082 0 598400 -521.15082 -521.15082 0.30406994 0.32595745 0.26287033 0.32338203 -521.15082 0 598500 -521.15082 -521.15082 -0.00045846922 -0.00085742625 -0.00045528622 -6.2695186e-05 -521.15082 0 598600 -521.15082 -521.15082 1.5384965e-08 1.6420767e-07 -1.7307935e-07 5.5026584e-08 -521.15082 0 598603 -521.15082 -521.15082 3.7220414e-08 1.9209523e-07 -5.4501661e-09 -7.498382e-08 -521.15082 0 Loop time of 0.573859 on 1 procs for 520 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 = -521.148379908 -521.150815592 -521.150815592 Force two-norm initial, final = 0.54893 7.84312e-10 Force max component initial, final = 0.408445 1.4467e-10 Final line search alpha, max atom move = 1 1.4467e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47428 | 0.47428 | 0.47428 | 0.0 | 82.65 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 6.01 Comm | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.01 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04716 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 598603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598603 -521.11625 -521.11625 -198.27199 -595.63758 -254.66562 255.48722 -521.11625 0 598700 -521.11762 -521.11762 -7.7949252 -6.8013394 -7.9153338 -8.6681026 -521.11762 0 598800 -521.11762 -521.11762 -0.099929599 -0.098132913 -0.13242402 -0.069231868 -521.11762 0 598900 -521.11762 -521.11762 -0.034252051 -0.030246285 -0.06179151 -0.010718357 -521.11762 0 599000 -521.11762 -521.11762 -0.00066831165 -0.0011686434 0.0012046427 -0.0020409342 -521.11762 0 599100 -521.11762 -521.11762 1.3982491e-05 1.4493156e-05 1.5562934e-05 1.1891382e-05 -521.11762 0 599200 -521.11762 -521.11762 -1.2675756e-08 -6.6853968e-09 -7.7958006e-09 -2.354607e-08 -521.11762 0 599206 -521.11762 -521.11762 -1.0642374e-09 -4.4426612e-09 -5.9250122e-10 1.8424502e-09 -521.11762 0 Loop time of 0.690292 on 1 procs for 603 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 = -521.116248613 -521.117620085 -521.117620085 Force two-norm initial, final = 0.54823 4.93223e-12 Force max component initial, final = 0.445688 3.32481e-12 Final line search alpha, max atom move = 1 3.32481e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57246 | 0.57246 | 0.57246 | 0.0 | 82.93 Neigh | 0.02737 | 0.02737 | 0.02737 | 0.0 | 3.96 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 2.99 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.09 Other | | 0.06909 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599206 -521.0831 -521.0831 -299.91734 -676.84663 -287.02057 64.115176 -521.0831 0 599300 -521.08386 -521.08386 -1.062047 0.30944234 -1.4512913 -2.0442921 -521.08386 0 599400 -521.08386 -521.08386 0.28689314 0.38456936 0.24392267 0.23218737 -521.08386 0 599500 -521.08386 -521.08386 0.05048899 0.14732216 -0.016659541 0.02080435 -521.08386 0 599600 -521.08386 -521.08386 -0.0014616178 -0.0013629668 -0.001360537 -0.0016613496 -521.08386 0 599700 -521.08386 -521.08386 6.204913e-07 6.479758e-07 6.6658633e-07 5.4691177e-07 -521.08386 0 599790 -521.08386 -521.08386 -3.480546e-09 -1.0234982e-09 -4.8682871e-09 -4.5498527e-09 -521.08386 0 Loop time of 0.606091 on 1 procs for 584 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 = -521.08310176 -521.083862435 -521.083862435 Force two-norm initial, final = 0.568013 6.42351e-12 Force max component initial, final = 0.506469 3.64273e-12 Final line search alpha, max atom move = 1 3.64273e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 86.31 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 2.16 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.05208 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 599790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599790 -521.05142 -521.05142 -297.45858 -613.20626 -296.9234 17.75391 -521.05142 0 599800 -521.05182 -521.05182 -44.823861 67.363856 -118.03578 -83.799662 -521.05182 0 599900 -521.05185 -521.05185 -0.342165 -0.31751828 -1.3625479 0.65357121 -521.05185 0 600000 -521.05185 -521.05185 -0.017460691 -0.10544072 0.069122937 -0.01606429 -521.05185 0 600100 -521.05185 -521.05185 -0.021647667 -0.060046115 0.025110965 -0.030007851 -521.05185 0 600200 -521.05185 -521.05185 -0.0028166904 -0.019180907 -0.00025765689 0.010988493 -521.05185 0 600256 -521.05185 -521.05185 -6.1399708e-05 -6.6704294e-05 -6.4017442e-05 -5.3477389e-05 -521.05185 0 Loop time of 0.515812 on 1 procs for 466 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 = -521.051415514 -521.051846383 -521.051846383 Force two-norm initial, final = 0.519896 8.12967e-08 Force max component initial, final = 0.458841 4.99172e-08 Final line search alpha, max atom move = 1 4.99172e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43615 | 0.43615 | 0.43615 | 0.0 | 84.56 Neigh | 0.020734 | 0.020734 | 0.020734 | 0.0 | 4.02 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 2.82 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Other | | 0.04388 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 600256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600256 -521.02447 -521.02447 -205.43158 -440.09721 -283.48152 107.28399 -521.02447 0 600300 -521.02472 -521.02472 3.723726 1.8050986 4.1703556 5.1957237 -521.02472 0 600400 -521.02473 -521.02473 8.0186313 12.640247 4.4527781 6.9628684 -521.02473 0 600500 -521.02473 -521.02473 -0.074575194 -0.15868509 0.075011436 -0.14005193 -521.02473 0 600577 -521.02473 -521.02473 0.011547445 0.044419815 -0.012052827 0.0022753463 -521.02473 0 Loop time of 0.486701 on 1 procs for 321 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 = -521.02446523 -521.024726363 -521.024726363 Force two-norm initial, final = 0.406303 3.89824e-05 Force max component initial, final = 0.3293 3.32394e-05 Final line search alpha, max atom move = 1 3.32394e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40772 | 0.40772 | 0.40772 | 0.0 | 83.77 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 4.01 Comm | 0.011114 | 0.011114 | 0.011114 | 0.0 | 2.28 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.07 Other | | 0.04797 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 600577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600577 -521.00579 -521.00579 -25.351718 -132.55838 -224.52818 281.03141 -521.00579 0 600600 -521.00599 -521.00599 -142.82183 -165.02083 -197.56638 -65.87827 -521.00599 0 600700 -521.00602 -521.00602 0.14258276 0.23261224 0.6710705 -0.47593446 -521.00602 0 600800 -521.00602 -521.00602 -0.0035873237 -0.068034738 0.54837704 -0.49110427 -521.00602 0 600900 -521.00602 -521.00602 -2.3882991 -1.1173648 -3.0619198 -2.9856126 -521.00602 0 601000 -521.00602 -521.00602 -0.10801919 -0.082202166 -0.095514457 -0.14634096 -521.00602 0 601100 -521.00602 -521.00602 -0.00021878493 -0.00037773866 -0.00023897661 -3.9639514e-05 -521.00602 0 601200 -521.00602 -521.00602 -0.00015842066 0.00016681807 -0.00055086114 -9.1218919e-05 -521.00602 0 601300 -521.00602 -521.00602 4.3399039e-07 1.9454156e-07 9.160848e-07 1.9134482e-07 -521.00602 0 601400 -521.00602 -521.00602 -3.6721934e-08 -2.7190177e-08 -3.9202964e-08 -4.3772661e-08 -521.00602 0 601409 -521.00602 -521.00602 6.8333241e-09 5.2261847e-09 7.3812447e-09 7.8925429e-09 -521.00602 0 Loop time of 0.906539 on 1 procs for 832 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 = -521.005791277 -521.00602001 -521.00602001 Force two-norm initial, final = 0.291458 1.00183e-11 Force max component initial, final = 0.210278 5.90497e-12 Final line search alpha, max atom move = 1 5.90497e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75935 | 0.75935 | 0.75935 | 0.0 | 83.76 Neigh | 0.047822 | 0.047822 | 0.047822 | 0.0 | 5.28 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 2.72 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.07374 | | | 8.13 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: 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 = 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 : 601409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601409 -520.99815 -520.99815 193.50542 270.44954 -117.91234 427.97906 -520.99815 0 601500 -520.99841 -520.99841 -5.4493652 1.8956792 -9.9301581 -8.3136166 -520.99841 0 601600 -520.99841 -520.99841 -0.90268193 -1.002624 -0.85093016 -0.85449162 -520.99841 0 601700 -520.99841 -520.99841 -0.024504739 0.0014022394 -0.048425092 -0.026491364 -520.99841 0 601800 -520.99841 -520.99841 -2.0193656e-08 -3.5328983e-07 2.7903883e-07 1.3670033e-08 -520.99841 0 601840 -520.99841 -520.99841 7.1882624e-09 -6.0557686e-09 2.5715079e-08 1.9054773e-09 -520.99841 0 Loop time of 0.492567 on 1 procs for 431 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 = -520.998150046 -520.998406598 -520.998406598 Force two-norm initial, final = 0.391216 4.87316e-11 Force max component initial, final = 0.320242 1.92453e-11 Final line search alpha, max atom move = 1 1.92453e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 85.00 Neigh | 0.017583 | 0.017583 | 0.017583 | 0.0 | 3.57 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 2.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.09 Other | | 0.04181 | | | 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: 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 = 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 : 601840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601840 -521.0029 -521.0029 335.7348 606.68319 -9.2200858 409.74129 -521.0029 0 601900 -521.00308 -521.00308 27.960445 31.483062 5.7950339 46.603239 -521.00308 0 602000 -521.00309 -521.00309 0.02672388 -0.095866787 0.10519066 0.070847766 -521.00309 0 602100 -521.00309 -521.00309 0.076616198 0.048882998 0.11282916 0.068136434 -521.00309 0 602200 -521.00309 -521.00309 -0.00014584319 -0.33489194 0.3311446 0.0033098078 -521.00309 0 602300 -521.00309 -521.00309 9.9438974e-06 -4.0868029e-05 1.8757871e-05 5.194185e-05 -521.00309 0 602400 -521.00309 -521.00309 4.1238104e-08 -1.0264476e-07 -6.089147e-07 8.3527377e-07 -521.00309 0 602497 -521.00309 -521.00309 7.9906038e-08 1.0119462e-07 1.2824514e-07 1.0278355e-08 -521.00309 0 Loop time of 0.807487 on 1 procs for 657 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 = -521.002895838 -521.003092362 -521.003092362 Force two-norm initial, final = 0.548895 1.22698e-10 Force max component initial, final = 0.454005 9.59911e-11 Final line search alpha, max atom move = 1 9.59911e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69208 | 0.69208 | 0.69208 | 0.0 | 85.71 Neigh | 0.01565 | 0.01565 | 0.01565 | 0.0 | 1.94 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 2.57 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.07816 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 602497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602497 -521.01947 -521.01947 314.56745 723.6702 44.945508 175.08665 -521.01947 0 602500 -521.01952 -521.01952 11.31442 1.996197 18.465212 13.48185 -521.01952 0 602600 -521.0196 -521.0196 -0.29441056 -0.46787336 -0.59629851 0.1809402 -521.0196 0 602700 -521.0196 -521.0196 0.46792843 0.17131497 0.48190356 0.75056678 -521.0196 0 602800 -521.0196 -521.0196 0.059067127 0.047150501 -0.014324971 0.14437585 -521.0196 0 602900 -521.0196 -521.0196 0.070770756 0.05551814 0.068635665 0.088158463 -521.0196 0 602986 -521.0196 -521.0196 0.055175883 0.069940003 0.08748362 0.0081040277 -521.0196 0 Loop time of 0.52116 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.019471425 -521.019598898 -521.019598898 Force two-norm initial, final = 0.559665 0.000110981 Force max component initial, final = 0.541615 6.54849e-05 Final line search alpha, max atom move = 1 6.54849e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45148 | 0.45148 | 0.45148 | 0.0 | 86.63 Neigh | 0.0093379 | 0.0093379 | 0.0093379 | 0.0 | 1.79 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 2.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.045 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 602986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602986 -521.04587 -521.04587 166.35911 643.98057 36.75372 -181.65697 -521.04587 0 603000 -521.04622 -521.04622 5.2584769 165.28665 -52.531377 -96.979839 -521.04622 0 603100 -521.04627 -521.04627 -1.1867842 -1.6717521 -1.9290302 0.040429703 -521.04627 0 603200 -521.04627 -521.04627 -0.21081412 -0.48440597 -0.015874827 -0.13216156 -521.04627 0 603300 -521.04627 -521.04627 -0.63351206 -0.93713643 -0.62010263 -0.34329713 -521.04627 0 603400 -521.04627 -521.04627 -0.058875166 -0.51784972 0.36887673 -0.027652509 -521.04627 0 603500 -521.04627 -521.04627 -0.052334136 -0.044837221 -0.062120275 -0.050044912 -521.04627 0 603600 -521.04627 -521.04627 0.00049251029 -0.0008064992 0.0022595989 2.4431122e-05 -521.04627 0 603700 -521.04627 -521.04627 -3.983691e-05 -1.5864719e-05 -0.0001108149 7.1688916e-06 -521.04627 0 603736 -521.04627 -521.04627 -1.4429869e-08 -1.7265229e-06 -1.5896045e-06 3.2728378e-06 -521.04627 0 Loop time of 0.836702 on 1 procs for 750 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 = -521.045865903 -521.046269129 -521.046269129 Force two-norm initial, final = 0.50772 3.97013e-09 Force max component initial, final = 0.482009 2.44996e-09 Final line search alpha, max atom move = 1 2.44996e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70306 | 0.70306 | 0.70306 | 0.0 | 84.03 Neigh | 0.035882 | 0.035882 | 0.035882 | 0.0 | 4.29 Comm | 0.025365 | 0.025365 | 0.025365 | 0.0 | 3.03 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.09 Other | | 0.07144 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 603736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603736 -521.08058 -521.08058 11.184127 531.65087 12.228877 -510.32736 -521.08058 0 603800 -521.08167 -521.08167 1.5520338 -4.4604536 7.3314542 1.7851007 -521.08167 0 603900 -521.08168 -521.08168 -22.633719 -22.47504 -17.620014 -27.806102 -521.08168 0 604000 -521.08168 -521.08168 0.049465024 0.016032912 0.11308697 0.019275189 -521.08168 0 604100 -521.08168 -521.08168 -0.083775822 -0.088610403 -0.076303752 -0.086413312 -521.08168 0 604200 -521.08168 -521.08168 -2.8086402e-06 6.713889e-05 -0.00018284782 0.00010728301 -521.08168 0 604296 -521.08168 -521.08168 -2.2166247e-09 -9.6319817e-09 4.0122514e-09 -1.0301438e-09 -521.08168 0 Loop time of 0.59049 on 1 procs for 560 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 = -521.080581867 -521.081682743 -521.081682743 Force two-norm initial, final = 0.565466 6.15909e-11 Force max component initial, final = 0.397929 1.28495e-11 Final line search alpha, max atom move = 1 1.28495e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51072 | 0.51072 | 0.51072 | 0.0 | 86.49 Neigh | 0.011797 | 0.011797 | 0.011797 | 0.0 | 2.00 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.05081 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 604296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604296 -521.12316 -521.12316 -93.260348 457.50514 5.1492749 -742.43546 -521.12316 0 604300 -521.12382 -521.12382 1247.2771 780.71474 1036.8646 1924.252 -521.12382 0 604400 -521.12513 -521.12513 10.116124 6.4753514 12.833331 11.039689 -521.12513 0 604500 -521.12513 -521.12513 1.000123 0.93579117 1.0432891 1.0212888 -521.12513 0 604600 -521.12513 -521.12513 0.0086416922 0.011301526 0.012976724 0.0016468268 -521.12513 0 604700 -521.12513 -521.12513 0.0030156186 0.028747514 -0.0072685254 -0.012432133 -521.12513 0 604704 -521.12513 -521.12513 0.00068956951 -0.00067174892 0.001164642 0.0015758155 -521.12513 0 Loop time of 0.559234 on 1 procs for 408 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 = -521.123158426 -521.125126998 -521.125126998 Force two-norm initial, final = 0.673184 2.62756e-06 Force max component initial, final = 0.555649 1.17953e-06 Final line search alpha, max atom move = 1 1.17953e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47728 | 0.47728 | 0.47728 | 0.0 | 85.35 Neigh | 0.028253 | 0.028253 | 0.028253 | 0.0 | 5.05 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 2.54 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.07 Other | | 0.03898 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 604704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604704 -521.17251 -521.17251 -183.00906 345.19989 5.6675918 -899.89465 -521.17251 0 604800 -521.17539 -521.17539 -5.1587984 -23.650032 9.0077399 -0.83410315 -521.17539 0 604900 -521.1754 -521.1754 -0.10540573 0.57230729 0.40637501 -1.2948995 -521.1754 0 605000 -521.1754 -521.1754 -0.11025036 0.038687592 -0.058820855 -0.31061781 -521.1754 0 605056 -521.1754 -521.1754 -0.06070167 -0.10041969 -0.077813504 -0.0038718125 -521.1754 0 Loop time of 0.508841 on 1 procs for 352 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 = -521.172505803 -521.175400868 -521.175400868 Force two-norm initial, final = 0.749165 9.55788e-05 Force max component initial, final = 0.673402 7.5122e-05 Final line search alpha, max atom move = 1 7.5122e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41628 | 0.41628 | 0.41628 | 0.0 | 81.81 Neigh | 0.037053 | 0.037053 | 0.037053 | 0.0 | 7.28 Comm | 0.01274 | 0.01274 | 0.01274 | 0.0 | 2.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.07 Other | | 0.04236 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 605056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605056 -521.22593 -521.22593 -297.69955 139.99692 -5.0490438 -1028.0465 -521.22593 0 605100 -521.22971 -521.22971 -37.389616 0.57729709 -31.595202 -81.150944 -521.22971 0 605200 -521.22986 -521.22986 0.27485707 4.9146489 -6.3298502 2.2397725 -521.22986 0 605300 -521.22986 -521.22986 -1.3391239 -0.98336279 -1.2167657 -1.8172432 -521.22986 0 605339 -521.22986 -521.22986 0.42553291 0.37524855 0.55276705 0.34858311 -521.22986 0 Loop time of 0.674373 on 1 procs for 283 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 = -521.225929716 -521.229859197 -521.229859197 Force two-norm initial, final = 0.812314 0.0005696 Force max component initial, final = 0.769167 0.000413477 Final line search alpha, max atom move = 1 0.000413477 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54436 | 0.54436 | 0.54436 | 0.0 | 80.72 Neigh | 0.083682 | 0.083682 | 0.083682 | 0.0 | 12.41 Comm | 0.010699 | 0.010699 | 0.010699 | 0.0 | 1.59 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.04 Other | | 0.03529 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 605339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605339 -521.27981 -521.27981 -432.44115 -112.6707 -33.716989 -1150.9358 -521.27981 0 605400 -521.28472 -521.28472 -17.94084 -33.786855 -10.33213 -9.7035362 -521.28472 0 605500 -521.28486 -521.28486 30.639534 19.395571 22.923138 49.599894 -521.28486 0 605600 -521.28486 -521.28486 0.059157777 0.35930897 -0.27550051 0.09366487 -521.28486 0 605700 -521.28486 -521.28486 -0.0017931606 0.054701474 -0.079974353 0.019893397 -521.28486 0 605800 -521.28486 -521.28486 0.0034262803 0.0031922825 0.0032776864 0.0038088719 -521.28486 0 605900 -521.28486 -521.28486 -4.639292e-08 -6.4765746e-07 -7.2408594e-07 1.2325646e-06 -521.28486 0 606000 -521.28486 -521.28486 -9.4645241e-09 -1.5149499e-08 -1.2447054e-08 -7.970194e-10 -521.28486 0 606026 -521.28486 -521.28486 -7.0836505e-08 -9.1428704e-08 -5.7405819e-08 -6.3674991e-08 -521.28486 0 Loop time of 0.856458 on 1 procs for 687 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 = -521.279812459 -521.284856417 -521.284856417 Force two-norm initial, final = 0.907171 9.62e-11 Force max component initial, final = 0.86093 6.83696e-11 Final line search alpha, max atom move = 1 6.83696e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70837 | 0.70837 | 0.70837 | 0.0 | 82.71 Neigh | 0.050923 | 0.050923 | 0.050923 | 0.0 | 5.95 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 2.90 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.07141 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 84 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 : 606026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606026 -521.33084 -521.33084 -536.35403 -284.2078 -71.593125 -1253.2612 -521.33084 0 606100 -521.33672 -521.33672 13.358887 -73.961934 -47.739736 161.77833 -521.33672 0 606200 -521.33679 -521.33679 -0.39333115 1.5889174 -2.8817765 0.11286568 -521.33679 0 606300 -521.33679 -521.33679 0.52508844 0.74685071 0.040743686 0.78767092 -521.33679 0 606400 -521.33679 -521.33679 -0.37706318 0.18692532 -0.65562771 -0.66248716 -521.33679 0 606500 -521.33679 -521.33679 6.8438659e-05 -0.010713247 0.012755605 -0.0018370424 -521.33679 0 606600 -521.33679 -521.33679 0.0021523834 0.0092283307 -0.014584283 0.011813103 -521.33679 0 606700 -521.33679 -521.33679 -0.00016462406 -0.00060838443 0.00021773922 -0.00010322696 -521.33679 0 606800 -521.33679 -521.33679 -1.7976332e-08 -7.7704398e-08 1.9820376e-08 3.9550272e-09 -521.33679 0 606870 -521.33679 -521.33679 -1.2938078e-08 1.8668773e-09 -8.9022098e-10 -3.9790892e-08 -521.33679 0 Loop time of 1.08288 on 1 procs for 844 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 = -521.330840063 -521.336793712 -521.336793712 Force two-norm initial, final = 1.00623 3.28713e-11 Force max component initial, final = 0.937234 2.97596e-11 Final line search alpha, max atom move = 1 2.97596e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92505 | 0.92505 | 0.92505 | 0.0 | 85.43 Neigh | 0.042484 | 0.042484 | 0.042484 | 0.0 | 3.92 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 2.67 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.09 Other | | 0.08531 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 606870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606870 -521.37702 -521.37702 -560.49448 -269.89666 -96.876801 -1314.71 -521.37702 0 606900 -521.38257 -521.38257 89.677229 -9.6314291 118.11093 160.55218 -521.38257 0 607000 -521.38334 -521.38334 23.458257 30.815144 23.962343 15.597285 -521.38334 0 607100 -521.38335 -521.38335 -2.145199 -2.741539 -2.7691043 -0.92495384 -521.38335 0 607200 -521.38335 -521.38335 -0.079856981 -0.15618137 -0.15309769 0.069708114 -521.38335 0 607300 -521.38335 -521.38335 -0.0020062935 -0.042673383 0.06123287 -0.024578367 -521.38335 0 607400 -521.38335 -521.38335 -0.002094281 0.0088729362 -0.015795398 0.00063961832 -521.38335 0 607500 -521.38335 -521.38335 0.0029153487 -0.017440426 0.027816394 -0.0016299213 -521.38335 0 607600 -521.38335 -521.38335 -0.016984301 -0.015586032 -0.017327194 -0.018039676 -521.38335 0 607700 -521.38335 -521.38335 -6.7585551e-05 -9.3572485e-05 -8.6542936e-06 -0.00010052987 -521.38335 0 607768 -521.38335 -521.38335 7.4518806e-09 -7.5065683e-08 1.7991524e-07 -8.2493916e-08 -521.38335 0 Loop time of 1.12119 on 1 procs for 898 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 = -521.377023344 -521.383349003 -521.383349003 Force two-norm initial, final = 1.04871 1.65048e-10 Force max component initial, final = 0.982904 1.34461e-10 Final line search alpha, max atom move = 1 1.34461e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93172 | 0.93172 | 0.93172 | 0.0 | 83.10 Neigh | 0.059722 | 0.059722 | 0.059722 | 0.0 | 5.33 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 2.88 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.09 Other | | 0.09624 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 77 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 : 607768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607768 -521.41861 -521.41861 -560.64427 -199.19397 -99.386517 -1383.3523 -521.41861 0 607800 -521.42408 -521.42408 -271.39219 -71.092601 -382.12774 -360.95625 -521.42408 0 607900 -521.42488 -521.42488 -120.4688 -49.843829 -143.46666 -168.09593 -521.42488 0 608000 -521.42495 -521.42495 -1.2126169 -1.3707843 -1.3067654 -0.960301 -521.42495 0 608100 -521.42495 -521.42495 -2.7006091 -1.0308994 -3.0328065 -4.0381214 -521.42495 0 608200 -521.42496 -521.42496 0.31582393 -0.11515379 0.43532028 0.6273053 -521.42496 0 608300 -521.42496 -521.42496 0.20324864 0.31111432 0.54235742 -0.24372581 -521.42496 0 608322 -521.42496 -521.42496 0.22447373 0.52752222 0.28550396 -0.13960498 -521.42496 0 Loop time of 0.769338 on 1 procs for 554 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 = -521.418606856 -521.424955767 -521.424955767 Force two-norm initial, final = 1.08523 0.000493094 Force max component initial, final = 1.03391 0.00039411 Final line search alpha, max atom move = 1 0.00039411 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60222 | 0.60222 | 0.60222 | 0.0 | 78.28 Neigh | 0.085986 | 0.085986 | 0.085986 | 0.0 | 11.18 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 2.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.08 Other | | 0.05819 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 131 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 : 608322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608322 -521.45916 -521.45916 -682.73023 -436.53435 -83.449567 -1528.2068 -521.45916 0 608400 -521.46558 -521.46558 -0.23731978 37.683843 -28.932572 -9.4632306 -521.46558 0 608500 -521.46576 -521.46576 14.349532 12.369709 17.89302 12.785868 -521.46576 0 608600 -521.46576 -521.46576 -0.40003971 -0.4392603 -0.55414883 -0.20670998 -521.46576 0 608700 -521.46576 -521.46576 -0.29624177 -0.34688042 -0.17740058 -0.3644443 -521.46576 0 608800 -521.46576 -521.46576 0.043514064 0.037107258 0.04613796 0.047296973 -521.46576 0 608900 -521.46576 -521.46576 -1.5805018e-06 9.4274737e-05 -5.5263721e-05 -4.3752521e-05 -521.46576 0 608974 -521.46576 -521.46576 -4.0495648e-06 -1.2407127e-07 -9.6025667e-06 -2.4220563e-06 -521.46576 0 Loop time of 0.881355 on 1 procs for 652 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 = -521.459156968 -521.465760285 -521.465760285 Force two-norm initial, final = 1.22023 1.76676e-08 Force max component initial, final = 1.1418 7.17097e-09 Final line search alpha, max atom move = 1 7.17097e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72004 | 0.72004 | 0.72004 | 0.0 | 81.70 Neigh | 0.054515 | 0.054515 | 0.054515 | 0.0 | 6.19 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.85 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.08088 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 99 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608974 -521.50466 -521.50466 -905.92204 -1020.9159 -45.866707 -1650.9835 -521.50466 0 609000 -521.50975 -521.50975 144.8477 338.90373 29.84431 65.795065 -521.50975 0 609100 -521.51119 -521.51119 -1.0866752 -1.7287999 2.2609103 -3.792136 -521.51119 0 609200 -521.5112 -521.5112 -0.18098135 -0.60511809 -0.2848716 0.34704563 -521.5112 0 609300 -521.5112 -521.5112 -0.002320741 0.027206782 -0.03807985 0.0039108454 -521.5112 0 609382 -521.5112 -521.5112 -0.0056269066 -0.0022380754 0.0031236234 -0.017766268 -521.5112 0 Loop time of 0.550565 on 1 procs for 408 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 = -521.504655488 -521.511197414 -521.511197414 Force two-norm initial, final = 1.47348 1.3744e-05 Force max component initial, final = 1.23307 1.32698e-05 Final line search alpha, max atom move = 1 1.32698e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4358 | 0.4358 | 0.4358 | 0.0 | 79.15 Neigh | 0.051744 | 0.051744 | 0.051744 | 0.0 | 9.40 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 3.11 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04533 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 91 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 : 609382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609382 -521.55608 -521.55608 -928.70029 -1373.5011 33.801299 -1446.4011 -521.55608 0 609400 -521.55989 -521.55989 484.77282 479.83595 490.51581 483.9667 -521.55989 0 609500 -521.56051 -521.56051 -3.9676916 -4.3505776 -10.446851 2.894354 -521.56051 0 609600 -521.56053 -521.56053 -1.7931567 -2.9715772 -1.7174396 -0.69045344 -521.56053 0 609700 -521.56053 -521.56053 -1.1854009 -0.71572188 -0.48338612 -2.3570946 -521.56053 0 609800 -521.56053 -521.56053 0.057869166 0.10629854 0.033758459 0.033550497 -521.56053 0 609900 -521.56053 -521.56053 0.13978428 0.19975844 0.14012689 0.079467509 -521.56053 0 610000 -521.56053 -521.56053 0.047155694 0.0039942568 0.060182031 0.077290795 -521.56053 0 610100 -521.56053 -521.56053 -0.0081055537 5.9999733e-05 -0.005488118 -0.018888543 -521.56053 0 610200 -521.56053 -521.56053 -0.011130108 -0.014943711 -0.0092312494 -0.0092153635 -521.56053 0 610300 -521.56053 -521.56053 3.7528244e-08 -1.1361821e-06 6.9407509e-07 5.5469174e-07 -521.56053 0 610395 -521.56053 -521.56053 1.4381601e-08 1.4564327e-08 1.4588947e-08 1.399153e-08 -521.56053 0 Loop time of 1.28025 on 1 procs for 1013 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 = -521.556081451 -521.560529762 -521.560529762 Force two-norm initial, final = 1.50452 2.13022e-11 Force max component initial, final = 1.0798 1.08843e-11 Final line search alpha, max atom move = 1 1.08843e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 83.76 Neigh | 0.056732 | 0.056732 | 0.056732 | 0.0 | 4.43 Comm | 0.047164 | 0.047164 | 0.047164 | 0.0 | 3.68 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.08 Other | | 0.1028 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 610395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610395 -521.60106 -521.60106 -535.4349 -1007.2615 174.81328 -773.85645 -521.60106 0 610400 -521.60134 -521.60134 313.26753 -192.07827 922.50797 209.37288 -521.60134 0 610500 -521.60235 -521.60235 -17.758052 -13.772142 -15.789306 -23.712707 -521.60235 0 610600 -521.60236 -521.60236 1.7460822 2.478041 0.46564562 2.2945599 -521.60236 0 610700 -521.60236 -521.60236 1.2232361 1.3904652 2.1410079 0.13823539 -521.60236 0 610800 -521.60236 -521.60236 -0.069960737 -0.61890733 0.93351826 -0.52449314 -521.60236 0 610900 -521.60236 -521.60236 0.095059629 0.088223466 0.086938276 0.11001714 -521.60236 0 611000 -521.60236 -521.60236 0.086193707 0.025012681 -0.090173033 0.32374147 -521.60236 0 611100 -521.60236 -521.60236 -0.086225097 -0.14694084 -0.075424099 -0.036310355 -521.60236 0 611200 -521.60236 -521.60236 6.277354e-07 0.00045212969 -0.00068507729 0.00023483081 -521.60236 0 611300 -521.60236 -521.60236 -7.5948647e-10 -4.0515983e-08 6.3826992e-08 -2.5589468e-08 -521.60236 0 611388 -521.60236 -521.60236 5.0812776e-08 1.038254e-07 -4.2622174e-08 9.1235106e-08 -521.60236 0 Loop time of 1.14742 on 1 procs for 993 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 = -521.601056925 -521.602361689 -521.602361689 Force two-norm initial, final = 0.963563 1.08642e-10 Force max component initial, final = 0.75167 7.74813e-11 Final line search alpha, max atom move = 1 7.74813e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97272 | 0.97272 | 0.97272 | 0.0 | 84.77 Neigh | 0.04689 | 0.04689 | 0.04689 | 0.0 | 4.09 Comm | 0.032293 | 0.032293 | 0.032293 | 0.0 | 2.81 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.09425 | | | 8.21 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 = 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 : 611388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611388 -521.62311 -521.62311 76.518269 -213.41456 342.06385 100.90552 -521.62311 0 611400 -521.62328 -521.62328 -85.420026 -151.88984 -25.294641 -79.075601 -521.62328 0 611500 -521.62336 -521.62336 -16.098794 -11.001263 -14.098702 -23.196417 -521.62336 0 611600 -521.62337 -521.62337 3.5242242 4.0004742 2.3185882 4.2536102 -521.62337 0 611700 -521.62337 -521.62337 0.28231923 0.25443411 0.44992125 0.14260232 -521.62337 0 611800 -521.62337 -521.62337 0.13267712 0.052122672 0.10320201 0.24270666 -521.62337 0 611900 -521.62337 -521.62337 -2.797884e-06 4.8814647e-06 -1.2135049e-05 -1.1400671e-06 -521.62337 0 612000 -521.62337 -521.62337 2.6706803e-07 3.0361791e-07 2.1045667e-07 2.8712952e-07 -521.62337 0 612015 -521.62337 -521.62337 -1.112755e-09 -3.334133e-08 1.672781e-08 1.3275255e-08 -521.62337 0 Loop time of 0.687622 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.62310773 -521.623367154 -521.623367154 Force two-norm initial, final = 0.315276 3.57091e-11 Force max component initial, final = 0.255216 2.48793e-11 Final line search alpha, max atom move = 1 2.48793e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58716 | 0.58716 | 0.58716 | 0.0 | 85.39 Neigh | 0.022477 | 0.022477 | 0.022477 | 0.0 | 3.27 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 2.83 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05773 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 612015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612015 -521.61711 -521.61711 561.84273 423.64519 438.39893 823.48407 -521.61711 0 612100 -521.61855 -521.61855 -1.9708279 4.9941257 0.52185596 -11.428465 -521.61855 0 612200 -521.61857 -521.61857 -13.966794 -10.029248 -9.0782212 -22.792914 -521.61857 0 612300 -521.61857 -521.61857 -0.032573288 -0.086242421 0.038762603 -0.050240048 -521.61857 0 612400 -521.61857 -521.61857 -4.7729521e-06 0.0002025837 -0.00018661789 -3.0284659e-05 -521.61857 0 612437 -521.61857 -521.61857 1.0450644e-06 1.6425916e-06 9.8395673e-07 5.0864494e-07 -521.61857 0 Loop time of 0.495049 on 1 procs for 422 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 = -521.617111376 -521.618568181 -521.618568181 Force two-norm initial, final = 0.778531 1.50494e-09 Force max component initial, final = 0.614423 1.22583e-09 Final line search alpha, max atom move = 1 1.22583e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38333 | 0.38333 | 0.38333 | 0.0 | 77.43 Neigh | 0.057781 | 0.057781 | 0.057781 | 0.0 | 11.67 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 3.22 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.08 Other | | 0.03753 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 122 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 : 612437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612437 -521.58807 -521.58807 763.23171 642.16812 408.06216 1239.4649 -521.58807 0 612500 -521.59092 -521.59092 -78.898557 -93.06352 -77.147992 -66.484157 -521.59092 0 612600 -521.59097 -521.59097 0.49946658 -0.15531578 1.0403576 0.61335794 -521.59097 0 612693 -521.59097 -521.59097 0.014244711 -0.099746599 -0.029558968 0.1720397 -521.59097 0 Loop time of 0.327059 on 1 procs for 256 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 = -521.588073663 -521.590974651 -521.590974651 Force two-norm initial, final = 1.10446 0.000153461 Force max component initial, final = 0.924973 0.000128386 Final line search alpha, max atom move = 1 0.000128386 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23798 | 0.23798 | 0.23798 | 0.0 | 72.76 Neigh | 0.053797 | 0.053797 | 0.053797 | 0.0 | 16.45 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 3.49 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.07 Other | | 0.0236 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 114 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 : 612693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612693 -521.54358 -521.54358 769.63278 598.88624 306.8625 1403.1496 -521.54358 0 612700 -521.54577 -521.54577 -592.26731 -859.62954 -1160.4766 243.30423 -521.54577 0 612800 -521.54714 -521.54714 -27.372095 -18.313349 -23.294045 -40.508889 -521.54714 0 612900 -521.54715 -521.54715 -4.2019672 -4.2249446 -4.1677985 -4.2131584 -521.54715 0 613000 -521.54715 -521.54715 0.09169306 0.36760483 -0.33243678 0.23991113 -521.54715 0 613100 -521.54715 -521.54715 0.00029081546 0.0004584306 -5.6295517e-05 0.00047031129 -521.54715 0 613168 -521.54715 -521.54715 1.369334e-05 6.5468645e-05 -1.0667677e-05 -1.3720947e-05 -521.54715 0 Loop time of 0.54144 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.543576835 -521.547148341 -521.547148341 Force two-norm initial, final = 1.1825 5.06908e-08 Force max component initial, final = 1.0474 4.88832e-08 Final line search alpha, max atom move = 1 4.88832e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43508 | 0.43508 | 0.43508 | 0.0 | 80.36 Neigh | 0.046893 | 0.046893 | 0.046893 | 0.0 | 8.66 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 3.08 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04228 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613168 -521.49141 -521.49141 733.89655 534.72028 239.70271 1427.2667 -521.49141 0 613200 -521.49476 -521.49476 -89.030421 -94.848589 -74.046907 -98.195768 -521.49476 0 613300 -521.49503 -521.49503 -47.617999 -27.037179 -45.381506 -70.435311 -521.49503 0 613400 -521.49503 -521.49503 0.20095872 0.35169265 0.051788125 0.19939538 -521.49503 0 613500 -521.49503 -521.49503 0.043956906 0.048921536 0.032138995 0.050810187 -521.49503 0 613600 -521.49503 -521.49503 0.00012132628 -0.00058619872 0.00047815868 0.00047201889 -521.49503 0 613700 -521.49503 -521.49503 -1.5610369e-09 -4.7250752e-09 1.1924533e-08 -1.1882569e-08 -521.49503 0 613726 -521.49503 -521.49503 1.2791902e-08 1.2529977e-08 1.7847641e-08 7.9980887e-09 -521.49503 0 Loop time of 0.653141 on 1 procs for 558 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 = -521.491414176 -521.495033318 -521.495033318 Force two-norm initial, final = 1.17187 1.88468e-11 Force max component initial, final = 1.06571 1.33316e-11 Final line search alpha, max atom move = 1 1.33316e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52953 | 0.52953 | 0.52953 | 0.0 | 81.07 Neigh | 0.040353 | 0.040353 | 0.040353 | 0.0 | 6.18 Comm | 0.018983 | 0.018983 | 0.018983 | 0.0 | 2.91 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.06359 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 613726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613726 -521.43948 -521.43948 707.94801 538.94093 244.41721 1340.4859 -521.43948 0 613800 -521.44265 -521.44265 -26.113795 -61.903138 -7.6576021 -8.7806459 -521.44265 0 613900 -521.44267 -521.44267 -5.1817373 -6.3402101 -4.1448512 -5.0601508 -521.44267 0 614000 -521.44267 -521.44267 0.62674909 0.60341243 0.38660011 0.89023473 -521.44267 0 614100 -521.44267 -521.44267 -0.083099157 -0.06828908 0.15847407 -0.33948247 -521.44267 0 614200 -521.44267 -521.44267 0.17477043 0.15417941 0.40168901 -0.031557142 -521.44267 0 614300 -521.44267 -521.44267 0.018246338 0.027722656 0.016353077 0.01066328 -521.44267 0 614400 -521.44267 -521.44267 0.053053874 0.067760405 0.054206663 0.037194555 -521.44267 0 614451 -521.44267 -521.44267 0.00054212097 0.0016194636 5.5664231e-06 1.3329217e-06 -521.44267 0 Loop time of 0.778997 on 1 procs for 725 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 = -521.439484172 -521.44266727 -521.44266727 Force two-norm initial, final = 1.11159 2.23563e-06 Force max component initial, final = 1.00119 1.20985e-06 Final line search alpha, max atom move = 1 1.20985e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 84.80 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 3.88 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 2.92 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06467 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 614451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614451 -521.39352 -521.39352 630.85164 521.92972 264.8375 1105.7877 -521.39352 0 614500 -521.39568 -521.39568 54.376905 19.044629 66.600709 77.485376 -521.39568 0 614600 -521.39575 -521.39575 -0.29711643 0.072590722 -0.062036085 -0.90190393 -521.39575 0 614700 -521.39575 -521.39575 0.017155325 -0.10877236 0.016761895 0.14347644 -521.39575 0 614800 -521.39575 -521.39575 2.2008324e-05 0.00036088911 -0.0005698448 0.00027498066 -521.39575 0 614900 -521.39575 -521.39575 -2.8431356e-08 -3.6110935e-08 -1.5145397e-08 -3.4037735e-08 -521.39575 0 614983 -521.39575 -521.39575 1.2176415e-08 -3.8911517e-09 2.9456852e-08 1.0963545e-08 -521.39575 0 Loop time of 0.647047 on 1 procs for 532 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 = -521.393522205 -521.395749744 -521.395749744 Force two-norm initial, final = 0.948199 2.46792e-11 Force max component initial, final = 0.826136 2.20146e-11 Final line search alpha, max atom move = 1 2.20146e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53818 | 0.53818 | 0.53818 | 0.0 | 83.17 Neigh | 0.040628 | 0.040628 | 0.040628 | 0.0 | 6.28 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 2.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.04954 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 614983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614983 -521.35472 -521.35472 450.20163 373.80481 233.32944 743.47064 -521.35472 0 615000 -521.35563 -521.35563 240.43962 353.61108 169.69853 198.00925 -521.35563 0 615100 -521.35579 -521.35579 -2.4799175 -4.3265605 -5.8931965 2.7800045 -521.35579 0 615200 -521.35579 -521.35579 3.7159808 4.4644466 5.2449366 1.4385592 -521.35579 0 615300 -521.35579 -521.35579 0.090557429 0.047222275 0.11532889 0.10912113 -521.35579 0 615400 -521.35579 -521.35579 0.017286342 0.01875381 0.017962267 0.015142948 -521.35579 0 615473 -521.35579 -521.35579 -7.6027789e-07 3.1972479e-05 -1.2792932e-05 -2.1460381e-05 -521.35579 0 Loop time of 0.595345 on 1 procs for 490 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 = -521.354720625 -521.35579291 -521.35579291 Force two-norm initial, final = 0.655019 3.07668e-08 Force max component initial, final = 0.555588 2.3896e-08 Final line search alpha, max atom move = 1 2.3896e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48601 | 0.48601 | 0.48601 | 0.0 | 81.63 Neigh | 0.033948 | 0.033948 | 0.033948 | 0.0 | 5.70 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 2.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.0581 | | | 9.76 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: 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 = 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 : 615473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615473 -521.32125 -521.32125 213.90445 120.28204 155.76001 365.6713 -521.32125 0 615500 -521.32149 -521.32149 73.793521 135.39445 -7.6924349 93.678551 -521.32149 0 615600 -521.32153 -521.32153 -6.8838818 -7.7510625 -7.8504671 -5.0501157 -521.32153 0 615700 -521.32153 -521.32153 0.045723908 0.05389316 0.067986957 0.015291608 -521.32153 0 615800 -521.32153 -521.32153 0.0030729881 0.0028647245 0.0030446968 0.0033095429 -521.32153 0 615900 -521.32153 -521.32153 1.2800559e-07 4.8491855e-07 -1.1835269e-07 1.7450899e-08 -521.32153 0 615906 -521.32153 -521.32153 2.1180421e-07 1.2363513e-06 -2.6953749e-07 -3.3140124e-07 -521.32153 0 Loop time of 0.463927 on 1 procs for 433 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 = -521.321250804 -521.321527996 -521.321527996 Force two-norm initial, final = 0.315087 1.02526e-09 Force max component initial, final = 0.273311 9.2416e-10 Final line search alpha, max atom move = 1 9.2416e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39489 | 0.39489 | 0.39489 | 0.0 | 85.12 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 4.21 Comm | 0.012968 | 0.012968 | 0.012968 | 0.0 | 2.80 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03606 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 615906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615906 -521.29216 -521.29216 22.887191 -108.6088 74.9082 102.36217 -521.29216 0 616000 -521.29218 -521.29218 -0.10794575 5.0319389 -3.5636413 -1.7921349 -521.29218 0 616100 -521.29218 -521.29218 0.036055231 -0.053400057 0.042799445 0.1187663 -521.29218 0 616200 -521.29218 -521.29218 -0.23914658 -0.31328496 -0.10910116 -0.29505361 -521.29218 0 616300 -521.29218 -521.29218 -0.0011171769 -0.057231018 0.067413014 -0.013533526 -521.29218 0 616400 -521.29218 -521.29218 5.2021767e-06 -3.0013065e-05 2.8609646e-05 1.7009949e-05 -521.29218 0 616500 -521.29218 -521.29218 2.9681383e-09 2.0539348e-08 -5.0427265e-09 -6.5922065e-09 -521.29218 0 616516 -521.29218 -521.29218 -6.276054e-08 -3.6095975e-08 -7.49592e-08 -7.7226444e-08 -521.29218 0 Loop time of 0.638032 on 1 procs for 610 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 = -521.292162953 -521.292183556 -521.292183556 Force two-norm initial, final = 0.125608 1.07432e-10 Force max component initial, final = 0.0811838 5.77245e-11 Final line search alpha, max atom move = 1 5.77245e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56116 | 0.56116 | 0.56116 | 0.0 | 87.95 Neigh | 0.0038528 | 0.0038528 | 0.0038528 | 0.0 | 0.60 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 2.73 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05493 | | | 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: 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 = 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 : 616516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616516 -521.26914 -521.26914 -49.62458 -194.83878 24.12078 21.844264 -521.26914 0 616600 -521.26922 -521.26922 -0.21366463 -1.6188701 1.8186245 -0.8407483 -521.26922 0 616700 -521.26922 -521.26922 0.0086595915 0.0069846084 0.00974754 0.0092466262 -521.26922 0 616800 -521.26922 -521.26922 -0.00023363175 -0.00046552848 0.00016692707 -0.00040229385 -521.26922 0 616900 -521.26922 -521.26922 -5.4150194e-07 -1.4824213e-06 2.1888012e-06 -2.3308857e-06 -521.26922 0 617000 -521.26922 -521.26922 -3.0891223e-07 -4.9238948e-07 -1.8896057e-07 -2.4538663e-07 -521.26922 0 617100 -521.26922 -521.26922 -1.3645964e-08 -9.5377179e-08 9.6917934e-08 -4.2478648e-08 -521.26922 0 617159 -521.26922 -521.26922 -5.2305631e-08 -8.7215191e-09 -1.4207698e-07 -6.1183909e-09 -521.26922 0 Loop time of 0.708117 on 1 procs for 643 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 = -521.269143508 -521.269216313 -521.269216313 Force two-norm initial, final = 0.15252 1.0903e-10 Force max component initial, final = 0.145641 1.06197e-10 Final line search alpha, max atom move = 1 1.06197e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60253 | 0.60253 | 0.60253 | 0.0 | 85.09 Neigh | 0.0036848 | 0.0036848 | 0.0036848 | 0.0 | 0.52 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.54 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.08316 | | | 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: 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 = 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 : 617159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617159 -521.25553 -521.25553 4.8569096 -104.00045 25.571773 92.999407 -521.25553 0 617200 -521.25572 -521.25572 -6.7324473 -22.703371 -5.3392085 7.8452374 -521.25572 0 617300 -521.25572 -521.25572 3.105174 -2.2156531 4.7047631 6.8264119 -521.25572 0 617400 -521.25572 -521.25572 0.23588902 0.58229249 -0.14290027 0.26827484 -521.25572 0 617500 -521.25572 -521.25572 0.24008346 0.29037015 -0.2126441 0.64252433 -521.25572 0 617600 -521.25572 -521.25572 0.00040935183 -0.024618275 -0.00071634032 0.02656267 -521.25572 0 617700 -521.25572 -521.25572 5.4729483e-07 -2.4744176e-07 3.7554273e-06 -1.8661011e-06 -521.25572 0 617800 -521.25572 -521.25572 3.5912564e-08 -6.0700399e-08 1.6607681e-07 2.3612802e-09 -521.25572 0 617813 -521.25572 -521.25572 3.0432794e-09 1.0090846e-08 -9.6490258e-10 3.8949965e-12 -521.25572 0 Loop time of 0.718215 on 1 procs for 654 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 = -521.25553284 -521.255719267 -521.255719267 Force two-norm initial, final = 0.123353 1.16798e-11 Force max component initial, final = 0.0777378 7.54288e-12 Final line search alpha, max atom move = 1 7.54288e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62518 | 0.62518 | 0.62518 | 0.0 | 87.05 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.71 Comm | 0.019813 | 0.019813 | 0.019813 | 0.0 | 2.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.06013 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 617813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617813 -521.25365 -521.25365 117.78213 76.760561 78.874137 197.7117 -521.25365 0 617900 -521.25393 -521.25393 0.85855907 3.5548181 0.86223868 -1.8413796 -521.25393 0 618000 -521.25393 -521.25393 -0.010970518 -0.23069893 0.062953724 0.13483365 -521.25393 0 618100 -521.25393 -521.25393 0.0041728031 0.0099876635 0.0013721066 0.0011586392 -521.25393 0 618200 -521.25393 -521.25393 0.00050054087 0.00049131048 0.00050124102 0.0005090711 -521.25393 0 618300 -521.25393 -521.25393 7.6046869e-08 -6.2798783e-08 2.4119033e-07 4.9749064e-08 -521.25393 0 618331 -521.25393 -521.25393 -4.667039e-09 -5.24119e-09 -2.9743476e-11 -8.7301835e-09 -521.25393 0 Loop time of 0.567462 on 1 procs for 518 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 = -521.253654334 -521.253930152 -521.253930152 Force two-norm initial, final = 0.186733 1.00549e-11 Force max component initial, final = 0.147782 6.52535e-12 Final line search alpha, max atom move = 1 6.52535e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4884 | 0.4884 | 0.4884 | 0.0 | 86.07 Neigh | 0.012884 | 0.012884 | 0.012884 | 0.0 | 2.27 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.04942 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618331 -521.26223 -521.26223 182.37013 191.22094 145.8745 210.01496 -521.26223 0 618400 -521.26258 -521.26258 -0.54174414 -1.7204899 -0.41848492 0.51374235 -521.26258 0 618500 -521.26258 -521.26258 0.078999439 -0.1689009 -0.38910056 0.79499979 -521.26258 0 618600 -521.26258 -521.26258 0.13615195 0.024976808 0.34071847 0.042760579 -521.26258 0 618700 -521.26258 -521.26258 1.8487332 1.9097751 1.8412575 1.795167 -521.26258 0 618800 -521.26258 -521.26258 0.15290386 0.20573581 0.084021618 0.16895415 -521.26258 0 618900 -521.26258 -521.26258 0.0020624618 -0.0041132634 0.0036402943 0.0066603545 -521.26258 0 619000 -521.26258 -521.26258 4.6150926e-05 -0.00041271352 -0.0024110671 0.0029622334 -521.26258 0 619100 -521.26258 -521.26258 -0.00010934979 0.00080337931 -0.0012699304 0.00013850171 -521.26258 0 619200 -521.26258 -521.26258 -6.3151502e-09 -1.0136887e-07 5.5686361e-08 2.6737055e-08 -521.26258 0 619238 -521.26258 -521.26258 7.9686299e-09 3.1483037e-08 1.0817054e-08 -1.8394202e-08 -521.26258 0 Loop time of 0.963703 on 1 procs for 907 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 = -521.262228447 -521.262583976 -521.262583976 Force two-norm initial, final = 0.254857 4.95158e-11 Force max component initial, final = 0.156979 2.35326e-11 Final line search alpha, max atom move = 1 2.35326e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84663 | 0.84663 | 0.84663 | 0.0 | 87.85 Neigh | 0.0075877 | 0.0075877 | 0.0075877 | 0.0 | 0.79 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.73 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.08218 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 619238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619238 -521.27632 -521.27632 123.07632 127.80549 152.97452 88.448946 -521.27632 0 619300 -521.27681 -521.27681 4.7895496 4.3982343 3.3389902 6.6314244 -521.27681 0 619400 -521.27681 -521.27681 0.72582221 1.3955436 0.026187846 0.75573519 -521.27681 0 619500 -521.27681 -521.27681 0.18297297 -0.11194375 0.36322238 0.29764027 -521.27681 0 619600 -521.27681 -521.27681 0.019258896 5.3747252e-06 0.0314787 0.026292614 -521.27681 0 619700 -521.27681 -521.27681 -0.00025606606 -0.00028656107 -0.00033912148 -0.00014251565 -521.27681 0 619800 -521.27681 -521.27681 1.1504187e-07 1.1054313e-07 1.3743002e-07 9.7152455e-08 -521.27681 0 619871 -521.27681 -521.27681 1.5487162e-08 1.0741718e-08 2.4837172e-08 1.0882596e-08 -521.27681 0 Loop time of 0.719248 on 1 procs for 633 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 = -521.276320522 -521.276814449 -521.276814449 Force two-norm initial, final = 0.190255 2.30768e-11 Force max component initial, final = 0.114345 1.85645e-11 Final line search alpha, max atom move = 1 1.85645e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61494 | 0.61494 | 0.61494 | 0.0 | 85.50 Neigh | 0.024934 | 0.024934 | 0.024934 | 0.0 | 3.47 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.79 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.0586 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 619871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619871 -521.28968 -521.28968 -31.035908 -55.471305 63.421961 -101.05838 -521.28968 0 619900 -521.29034 -521.29034 -20.639279 -29.129741 -8.3737265 -24.414368 -521.29034 0 620000 -521.29038 -521.29038 -6.2899286 -7.9676764 -0.57823284 -10.323876 -521.29038 0 620100 -521.29039 -521.29039 -7.4428614 -13.392758 -7.6143077 -1.3215183 -521.29039 0 620200 -521.29039 -521.29039 0.079346104 0.14917739 -0.078735757 0.16759667 -521.29039 0 620300 -521.29039 -521.29039 0.05850848 0.06344951 0.044422923 0.067653006 -521.29039 0 620400 -521.29039 -521.29039 -0.0010055874 -0.00087321331 -0.001057948 -0.001085601 -521.29039 0 620500 -521.29039 -521.29039 2.7771786e-07 -6.6673917e-08 3.6712101e-07 5.3270648e-07 -521.29039 0 620529 -521.29039 -521.29039 4.1980385e-10 3.5750066e-08 2.7674946e-08 -6.2165601e-08 -521.29039 0 Loop time of 0.74692 on 1 procs for 658 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 = -521.289684972 -521.290387714 -521.290387714 Force two-norm initial, final = 0.143412 6.22135e-11 Force max component initial, final = 0.0755373 4.64673e-11 Final line search alpha, max atom move = 1 4.64673e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63894 | 0.63894 | 0.63894 | 0.0 | 85.54 Neigh | 0.023241 | 0.023241 | 0.023241 | 0.0 | 3.11 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 2.82 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.08 Other | | 0.06286 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 : 620529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620529 -521.29745 -521.29745 -161.68255 -154.22521 -89.039104 -241.78332 -521.29745 0 620600 -521.29818 -521.29818 -11.459669 -11.675894 -7.2839428 -15.419169 -521.29818 0 620700 -521.29819 -521.29819 -1.3534193 -1.5033074 -1.3101176 -1.2468329 -521.29819 0 620800 -521.29819 -521.29819 0.0019579453 0.0021676325 0.0025997866 0.0011064169 -521.29819 0 620900 -521.29819 -521.29819 1.6042312e-07 2.7063431e-05 -3.3601778e-05 7.0196165e-06 -521.29819 0 621000 -521.29819 -521.29819 -7.418589e-08 -7.2904151e-08 -6.2541764e-07 4.7576412e-07 -521.29819 0 621052 -521.29819 -521.29819 -4.2257116e-09 1.2683787e-08 -1.1392416e-08 -1.3968505e-08 -521.29819 0 Loop time of 0.599411 on 1 procs for 523 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 = -521.297450569 -521.298194205 -521.298194205 Force two-norm initial, final = 0.244702 1.74174e-11 Force max component initial, final = 0.180708 1.044e-11 Final line search alpha, max atom move = 1 1.044e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49785 | 0.49785 | 0.49785 | 0.0 | 83.06 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 5.93 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 2.90 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.04798 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 621052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621052 -521.29739 -521.29739 -164.6281 -7.1380759 -221.96559 -264.78063 -521.29739 0 621100 -521.29776 -521.29776 -13.027733 27.979413 -30.738607 -36.324004 -521.29776 0 621200 -521.29781 -521.29781 0.58081821 0.4204959 0.48406309 0.83789563 -521.29781 0 621300 -521.29781 -521.29781 0.74976506 0.93179262 0.51344736 0.80405521 -521.29781 0 621400 -521.29781 -521.29781 0.32658256 0.35022065 0.11006019 0.51946685 -521.29781 0 621500 -521.29781 -521.29781 0.017259449 0.024159468 0.069704902 -0.042086024 -521.29781 0 621600 -521.29781 -521.29781 -0.044442751 -0.060986889 -0.042002314 -0.030339052 -521.29781 0 621700 -521.29781 -521.29781 0.0012219097 0.0015785821 0.015443433 -0.013356286 -521.29781 0 621800 -521.29781 -521.29781 -0.00029605066 -0.00033273709 -0.00026771117 -0.00028770373 -521.29781 0 621900 -521.29781 -521.29781 -1.1909568e-05 -1.0859606e-05 -1.3753228e-05 -1.1115871e-05 -521.29781 0 622000 -521.29781 -521.29781 1.8056543e-08 1.4677266e-08 2.0192347e-08 1.9300017e-08 -521.29781 0 622028 -521.29781 -521.29781 5.4553843e-09 -1.5132844e-09 1.3266522e-08 4.6129148e-09 -521.29781 0 Loop time of 1.03401 on 1 procs for 976 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 = -521.297390682 -521.297809557 -521.297809557 Force two-norm initial, final = 0.266537 1.48243e-11 Force max component initial, final = 0.197869 9.9133e-12 Final line search alpha, max atom move = 1 9.9133e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87383 | 0.87383 | 0.87383 | 0.0 | 84.51 Neigh | 0.043703 | 0.043703 | 0.043703 | 0.0 | 4.23 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 2.90 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.09 Other | | 0.08541 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 622028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622028 -521.29026 -521.29026 -45.904692 320.88072 -271.78542 -186.80938 -521.29026 0 622100 -521.29034 -521.29034 -2.507945 -0.92798683 -4.4343081 -2.16154 -521.29034 0 622200 -521.29034 -521.29034 0.0057644628 0.021250147 -0.0023736506 -0.0015831074 -521.29034 0 622227 -521.29034 -521.29034 -0.037057982 -0.052472823 0.0024831185 -0.061184241 -521.29034 0 Loop time of 0.248539 on 1 procs for 199 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.290256643 -521.290344679 -521.290344679 Force two-norm initial, final = 0.344525 7.15292e-05 Force max component initial, final = 0.239764 4.57194e-05 Final line search alpha, max atom move = 1 4.57194e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19524 | 0.19524 | 0.19524 | 0.0 | 78.56 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 10.01 Comm | 0.0079238 | 0.0079238 | 0.0079238 | 0.0 | 3.19 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.08 Other | | 0.02025 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 622227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622227 -521.27962 -521.27962 56.942022 489.11606 -244.98633 -73.303668 -521.27962 0 622300 -521.27988 -521.27988 -2.0217693 -2.3528545 -3.0068661 -0.70558747 -521.27988 0 622400 -521.27988 -521.27988 -1.4601895 -1.8879148 0.0072523622 -2.4999061 -521.27988 0 622500 -521.27988 -521.27988 -1.6278521 -0.13824079 -3.82433 -0.92098542 -521.27988 0 622600 -521.27988 -521.27988 1.279465 0.30454637 1.7677091 1.7661395 -521.27988 0 622679 -521.27988 -521.27988 -3.3102662e-05 0.0016589779 -0.0010959429 -0.00066234303 -521.27988 0 Loop time of 0.48394 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.279617539 -521.279880764 -521.279880764 Force two-norm initial, final = 0.417942 2.23777e-06 Force max component initial, final = 0.365457 1.2394e-06 Final line search alpha, max atom move = 1 1.2394e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42475 | 0.42475 | 0.42475 | 0.0 | 87.77 Neigh | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.35 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 2.76 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.08 Other | | 0.04364 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 622679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622679 -521.26962 -521.26962 31.074004 245.21368 -187.61032 35.618655 -521.26962 0 622700 -521.27041 -521.27041 60.495735 89.494916 91.535646 0.4566438 -521.27041 0 622800 -521.27045 -521.27045 0.016284988 0.9990336 0.3177083 -1.2678869 -521.27045 0 622900 -521.27045 -521.27045 0.0025255667 0.11193452 -0.045715951 -0.058641867 -521.27045 0 623000 -521.27045 -521.27045 0.0080229034 0.032592203 -0.024959243 0.01643575 -521.27045 0 623100 -521.27045 -521.27045 -0.00026901442 -0.00093987458 3.7396212e-05 9.5435122e-05 -521.27045 0 623200 -521.27045 -521.27045 -8.7992626e-05 -0.00034941174 0.00018512563 -9.9691771e-05 -521.27045 0 623300 -521.27045 -521.27045 -1.1091374e-06 -2.3771619e-06 -9.0061238e-07 -4.9637811e-08 -521.27045 0 623400 -521.27045 -521.27045 6.1043235e-08 7.9057283e-09 1.158058e-07 5.9418181e-08 -521.27045 0 623427 -521.27045 -521.27045 1.6273992e-08 -1.6601356e-08 6.312974e-08 2.2935908e-09 -521.27045 0 Loop time of 1.08356 on 1 procs for 748 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 = -521.269618038 -521.270451173 -521.270451173 Force two-norm initial, final = 0.26321 5.10915e-11 Force max component initial, final = 0.183227 4.71786e-11 Final line search alpha, max atom move = 1 4.71786e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.943 | 0.943 | 0.943 | 0.0 | 87.03 Neigh | 0.015328 | 0.015328 | 0.015328 | 0.0 | 1.41 Comm | 0.042031 | 0.042031 | 0.042031 | 0.0 | 3.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.08 Other | | 0.08211 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 623427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623427 -521.2612 -521.2612 -43.444326 -191.64317 -127.06166 188.37185 -521.2612 0 623500 -521.26281 -521.26281 32.90915 40.336382 37.899398 20.491669 -521.26281 0 623600 -521.26282 -521.26282 0.17986299 -0.042211817 0.052446872 0.52935391 -521.26282 0 623700 -521.26282 -521.26282 0.039326072 0.061595381 0.049630465 0.0067523701 -521.26282 0 623800 -521.26282 -521.26282 -0.0010552618 -0.0065952217 0.0018822201 0.0015472162 -521.26282 0 623900 -521.26282 -521.26282 4.5531146e-09 -1.9461012e-06 -2.5586291e-06 4.5183896e-06 -521.26282 0 623988 -521.26282 -521.26282 -8.1488768e-08 -4.3700786e-08 -1.0200987e-07 -9.8755643e-08 -521.26282 0 Loop time of 0.800287 on 1 procs for 561 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 = -521.2611981 -521.262819344 -521.262819344 Force two-norm initial, final = 0.280131 1.26863e-10 Force max component initial, final = 0.143211 7.62382e-11 Final line search alpha, max atom move = 1 7.62382e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63595 | 0.63595 | 0.63595 | 0.0 | 79.47 Neigh | 0.058982 | 0.058982 | 0.058982 | 0.0 | 7.37 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.08 Other | | 0.08124 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 623988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623988 -521.25214 -521.25214 16.767473 -327.97851 -74.814744 453.09567 -521.25214 0 624000 -521.25463 -521.25463 -147.5633 7.322646 -397.29383 -52.718731 -521.25463 0 624100 -521.25497 -521.25497 0.51806705 1.736501 1.3916043 -1.5739042 -521.25497 0 624200 -521.25497 -521.25497 0.010856855 0.075390189 -0.061734305 0.018914682 -521.25497 0 624300 -521.25497 -521.25497 0.0028122383 -0.0036382249 -0.00093236765 0.013007307 -521.25497 0 624400 -521.25497 -521.25497 0.00043821013 0.00065556674 0.0013492177 -0.00069015404 -521.25497 0 624500 -521.25497 -521.25497 3.8491724e-09 -1.0136833e-07 4.6852992e-08 6.6062855e-08 -521.25497 0 624557 -521.25497 -521.25497 4.4330493e-08 3.010276e-08 3.6565208e-08 6.6323511e-08 -521.25497 0 Loop time of 0.759399 on 1 procs for 569 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 = -521.252142085 -521.254972258 -521.254972258 Force two-norm initial, final = 0.475828 9.25354e-11 Force max component initial, final = 0.338623 4.95614e-11 Final line search alpha, max atom move = 1 4.95614e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62475 | 0.62475 | 0.62475 | 0.0 | 82.27 Neigh | 0.04516 | 0.04516 | 0.04516 | 0.0 | 5.95 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06607 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 624557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624557 -521.23987 -521.23987 228.00766 -60.92279 -35.438394 780.38417 -521.23987 0 624600 -521.24408 -521.24408 -4.0329353 0.25387697 1.0914647 -13.444147 -521.24408 0 624700 -521.24422 -521.24422 -13.800037 -27.99024 -25.817857 12.407988 -521.24422 0 624800 -521.24423 -521.24423 -2.599107 -3.5948154 -2.4080874 -1.7944184 -521.24423 0 624900 -521.24423 -521.24423 -0.66575634 -1.0533999 0.085033787 -1.0289029 -521.24423 0 625000 -521.24423 -521.24423 0.016904454 0.037930916 0.0087877474 0.0039946999 -521.24423 0 625100 -521.24423 -521.24423 -0.02281398 -0.016087485 -0.026522762 -0.025831692 -521.24423 0 625200 -521.24423 -521.24423 -0.0039575739 -0.0035444621 -0.0046911968 -0.0036370628 -521.24423 0 625300 -521.24423 -521.24423 -0.00019926748 0.00053319971 -0.00069188331 -0.00043911885 -521.24423 0 625400 -521.24423 -521.24423 -1.795556e-09 -6.9979334e-08 1.3755637e-08 5.0837029e-08 -521.24423 0 625409 -521.24423 -521.24423 2.212055e-08 7.8840031e-09 2.8725129e-08 2.9752518e-08 -521.24423 0 Loop time of 1.25598 on 1 procs for 852 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 = -521.239868075 -521.244234053 -521.244234053 Force two-norm initial, final = 0.644919 3.40961e-11 Force max component initial, final = 0.583308 2.22366e-11 Final line search alpha, max atom move = 1 2.22366e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 80.65 Neigh | 0.11103 | 0.11103 | 0.11103 | 0.0 | 8.84 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 2.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.08 Other | | 0.09721 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 112 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 : 625409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625409 -521.22331 -521.22331 402.95057 231.80706 -27.242305 1004.287 -521.22331 0 625500 -521.22861 -521.22861 -48.796325 -57.500165 -40.94902 -47.93979 -521.22861 0 625600 -521.22868 -521.22868 0.1954364 0.2057168 0.21943537 0.16115703 -521.22868 0 625700 -521.22868 -521.22868 0.31510115 0.42656518 0.40903746 0.1097008 -521.22868 0 625800 -521.22868 -521.22868 0.00053528407 0.0024084355 -0.0026992541 0.0018966708 -521.22868 0 625900 -521.22868 -521.22868 1.5810795e-07 2.4764064e-07 1.5873915e-07 6.7944041e-08 -521.22868 0 625929 -521.22868 -521.22868 7.6832862e-10 1.6854468e-09 -9.1773803e-10 1.5372771e-09 -521.22868 0 Loop time of 0.691495 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223307421 -521.228681576 -521.228681576 Force two-norm initial, final = 0.826653 2.66378e-11 Force max component initial, final = 0.750832 7.53432e-12 Final line search alpha, max atom move = 1 7.53432e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56531 | 0.56531 | 0.56531 | 0.0 | 81.75 Neigh | 0.043453 | 0.043453 | 0.043453 | 0.0 | 6.28 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.0609 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 625929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625929 -521.20244 -521.20244 394.53616 230.73635 -61.568468 1014.4406 -521.20244 0 626000 -521.20746 -521.20746 8.6258588 -10.056407 22.681443 13.25254 -521.20746 0 626100 -521.20754 -521.20754 0.30687773 0.29830503 0.14764628 0.47468188 -521.20754 0 626200 -521.20754 -521.20754 -0.009927591 -0.0006683971 -0.021586846 -0.0075275299 -521.20754 0 626300 -521.20754 -521.20754 -7.9568832e-06 -0.00052291236 0.00045162935 4.7412364e-05 -521.20754 0 626400 -521.20754 -521.20754 -8.1337923e-08 -9.8662956e-08 -7.3632511e-08 -7.1718303e-08 -521.20754 0 626428 -521.20754 -521.20754 4.6461804e-08 4.4139066e-08 2.6362161e-08 6.8884185e-08 -521.20754 0 Loop time of 0.688829 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.202444207 -521.2075396 -521.2075396 Force two-norm initial, final = 0.832596 6.45195e-11 Force max component initial, final = 0.758629 5.15105e-11 Final line search alpha, max atom move = 1 5.15105e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55094 | 0.55094 | 0.55094 | 0.0 | 79.98 Neigh | 0.055045 | 0.055045 | 0.055045 | 0.0 | 7.99 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 3.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.06063 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626428 -521.19217 -521.19217 149.8929 172.06451 -166.7676 444.38179 -521.19217 0 626500 -521.19258 -521.19258 -11.712429 -3.417308 -20.236966 -11.483013 -521.19258 0 626600 -521.19259 -521.19259 0.89426752 0.36418893 1.2625323 1.0560814 -521.19259 0 626700 -521.19259 -521.19259 0.22479943 0.097518965 0.20129982 0.3755795 -521.19259 0 626800 -521.19259 -521.19259 0.033899497 -0.083474539 0.30985266 -0.12467963 -521.19259 0 626900 -521.19259 -521.19259 -0.00011325779 0.0052276039 -0.0018470298 -0.0037203474 -521.19259 0 626966 -521.19259 -521.19259 5.1238852e-07 1.3556676e-05 4.0418125e-05 -5.2437635e-05 -521.19259 0 Loop time of 0.709734 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 = -521.192168582 -521.192590239 -521.192590239 Force two-norm initial, final = 0.383473 5.89659e-08 Force max component initial, final = 0.332409 3.92224e-08 Final line search alpha, max atom move = 1 3.92224e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59244 | 0.59244 | 0.59244 | 0.0 | 83.47 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 4.39 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 2.99 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.06419 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 626966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626966 -521.1604 -521.1604 226.87508 34.032783 -155.06473 801.65718 -521.1604 0 627000 -521.16419 -521.16419 111.86681 -3.2539194 234.27054 104.58381 -521.16419 0 627100 -521.1643 -521.1643 0.46020704 -0.65078966 -0.061592372 2.0930031 -521.1643 0 627200 -521.1643 -521.1643 -0.25969984 -0.11856851 -0.31042117 -0.35010983 -521.1643 0 627300 -521.1643 -521.1643 -0.14560754 -0.52514583 0.089873719 -0.0015504977 -521.1643 0 627400 -521.1643 -521.1643 -0.025217039 -0.05154499 -0.0064501166 -0.017656012 -521.1643 0 627500 -521.1643 -521.1643 -0.024017601 -0.013080397 -0.032146439 -0.026825968 -521.1643 0 627582 -521.1643 -521.1643 -0.0017776984 -0.0054965195 0.0057106705 -0.0055472462 -521.1643 0 Loop time of 0.79883 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 = -521.160395719 -521.164301755 -521.164301755 Force two-norm initial, final = 0.665009 1.57688e-05 Force max component initial, final = 0.599714 4.27309e-06 Final line search alpha, max atom move = 1 4.27309e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67359 | 0.67359 | 0.67359 | 0.0 | 84.32 Neigh | 0.026858 | 0.026858 | 0.026858 | 0.0 | 3.36 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 2.96 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.09 Other | | 0.07385 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 627582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627582 -521.12905 -521.12905 -16.303047 -323.07487 -232.99645 507.16218 -521.12905 0 627600 -521.13129 -521.13129 -22.757314 0.42947474 -18.385766 -50.31565 -521.13129 0 627700 -521.13145 -521.13145 0.7093307 10.223884 -0.74141859 -7.3544736 -521.13145 0 627800 -521.13145 -521.13145 -1.7809179 -3.1495109 -1.6174152 -0.57582778 -521.13145 0 627900 -521.13145 -521.13145 -0.93119625 -0.4324744 -0.89841228 -1.4627021 -521.13145 0 628000 -521.13145 -521.13145 0.61664443 -0.62227752 -0.23427395 2.7064848 -521.13145 0 628100 -521.13145 -521.13145 0.51136093 0.44813148 0.2619439 0.8240074 -521.13145 0 628200 -521.13145 -521.13145 0.42610482 0.30136205 0.58558739 0.39136503 -521.13145 0 628300 -521.13145 -521.13145 -0.095658748 0.24809742 -0.54527376 0.010200094 -521.13145 0 628400 -521.13145 -521.13145 0.00035776749 0.00039218242 0.00046162452 0.00021949553 -521.13145 0 628480 -521.13145 -521.13145 -1.085426e-08 -1.9224515e-08 -6.5532667e-09 -6.7849989e-09 -521.13145 0 Loop time of 1.57245 on 1 procs for 898 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 = -521.129051991 -521.131454318 -521.131454318 Force two-norm initial, final = 0.527815 1.2263e-10 Force max component initial, final = 0.379482 2.56163e-11 Final line search alpha, max atom move = 1 2.56163e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3591 | 1.3591 | 1.3591 | 0.0 | 86.43 Neigh | 0.039385 | 0.039385 | 0.039385 | 0.0 | 2.50 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 2.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.1402 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 628480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628480 -521.09476 -521.09476 -250.91586 -643.86257 -308.0445 199.1595 -521.09476 0 628500 -521.09598 -521.09598 8.4476057 16.003337 12.784523 -3.4450422 -521.09598 0 628600 -521.09603 -521.09603 -0.4705843 0.57820199 0.69074378 -2.6806987 -521.09603 0 628700 -521.09603 -521.09603 -0.0049520687 -0.0044507773 -0.0050341475 -0.0053712814 -521.09603 0 628800 -521.09603 -521.09603 -2.6102046e-05 2.6654638e-05 3.6939183e-05 -0.00014189996 -521.09603 0 628897 -521.09603 -521.09603 -2.5010863e-08 -9.264425e-08 3.8500977e-08 -2.0889316e-08 -521.09603 0 Loop time of 0.962012 on 1 procs for 417 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 = -521.094755686 -521.096032232 -521.096032232 Force two-norm initial, final = 0.57856 7.68122e-11 Force max component initial, final = 0.481821 6.93398e-11 Final line search alpha, max atom move = 1 6.93398e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77356 | 0.77356 | 0.77356 | 0.0 | 80.41 Neigh | 0.054626 | 0.054626 | 0.054626 | 0.0 | 5.68 Comm | 0.079216 | 0.079216 | 0.079216 | 0.0 | 8.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.05 Other | | 0.05405 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 628897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628897 -521.06012 -521.06012 -384.08401 -783.37274 -354.60111 -14.278183 -521.06012 0 628900 -521.06019 -521.06019 183.32575 296.09363 176.66927 77.214355 -521.06019 0 629000 -521.06078 -521.06078 -2.7567957 -2.3372856 -2.4200802 -3.5130212 -521.06078 0 629100 -521.06078 -521.06078 -0.30953223 -0.28157494 -0.49891106 -0.1481107 -521.06078 0 629200 -521.06078 -521.06078 -0.004617402 0.070070088 -0.036938594 -0.0469837 -521.06078 0 629300 -521.06078 -521.06078 -0.00037215263 0.00070667492 0.00054773945 -0.0023708722 -521.06078 0 629400 -521.06078 -521.06078 -0.0002015056 -0.00017244462 -0.00023242677 -0.00019964541 -521.06078 0 629437 -521.06078 -521.06078 0.00025891735 4.5867876e-05 0.00040710549 0.00032377869 -521.06078 0 Loop time of 0.61052 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 = -521.060118053 -521.060777599 -521.060777599 Force two-norm initial, final = 0.655552 4.23995e-07 Force max component initial, final = 0.586231 3.0464e-07 Final line search alpha, max atom move = 1 3.0464e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52742 | 0.52742 | 0.52742 | 0.0 | 86.39 Neigh | 0.0096219 | 0.0096219 | 0.0096219 | 0.0 | 1.58 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 2.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.05537 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 19 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 : 629437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629437 -521.02822 -521.02822 -384.37424 -712.84909 -365.08457 -75.189067 -521.02822 0 629500 -521.02858 -521.02858 1.8057021 0.44079269 0.1852604 4.7910532 -521.02858 0 629600 -521.02858 -521.02858 -0.039118446 -0.036259555 -0.007191704 -0.073904078 -521.02858 0 629700 -521.02858 -521.02858 -0.010721084 -0.022677579 -0.012618525 0.0031328536 -521.02858 0 629800 -521.02858 -521.02858 7.6181105e-05 -0.00024457185 -0.00058909106 0.0010622062 -521.02858 0 629835 -521.02858 -521.02858 -1.4041809e-06 -0.00091983034 0.00047179826 0.00044381954 -521.02858 0 Loop time of 0.475474 on 1 procs for 398 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 = -521.028221582 -521.028577679 -521.028577679 Force two-norm initial, final = 0.609138 8.53473e-07 Force max component initial, final = 0.533434 6.88377e-07 Final line search alpha, max atom move = 1 6.88377e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40857 | 0.40857 | 0.40857 | 0.0 | 85.93 Neigh | 0.012567 | 0.012567 | 0.012567 | 0.0 | 2.64 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 2.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.0407 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 629835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629835 -521.00229 -521.00229 -268.12527 -477.02226 -339.67647 12.322914 -521.00229 0 629900 -521.00249 -521.00249 -1.0978211 0.83813457 -3.0958146 -1.0357833 -521.00249 0 630000 -521.00249 -521.00249 1.4380995 2.086097 3.1723336 -0.94413213 -521.00249 0 630100 -521.00249 -521.00249 1.0933594 2.8747726 0.25798019 0.14732549 -521.00249 0 630200 -521.00249 -521.00249 0.52336682 0.58570466 1.1363322 -0.15193639 -521.00249 0 630300 -521.00249 -521.00249 0.88502509 0.33099562 1.0326617 1.291418 -521.00249 0 630400 -521.00249 -521.00249 0.74072403 1.0632433 1.0460291 0.11289961 -521.00249 0 630500 -521.00249 -521.00249 0.84891779 1.5394106 0.54411217 0.46323062 -521.00249 0 630600 -521.00249 -521.00249 -1.6060178 -1.7789626 -1.7812258 -1.257865 -521.00249 0 630673 -521.00249 -521.00249 0.010711885 0.012790639 0.01217411 0.0071709073 -521.00249 0 Loop time of 0.990163 on 1 procs for 838 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 = -521.002285009 -521.002490267 -521.002490267 Force two-norm initial, final = 0.443365 1.43915e-05 Force max component initial, final = 0.356941 9.57138e-06 Final line search alpha, max atom move = 1 9.57138e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86513 | 0.86513 | 0.86513 | 0.0 | 87.37 Neigh | 0.009769 | 0.009769 | 0.009769 | 0.0 | 0.99 Comm | 0.026976 | 0.026976 | 0.026976 | 0.0 | 2.72 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08723 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 630673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630673 -520.98527 -520.98527 -67.555596 -118.11073 -271.99376 187.43769 -520.98527 0 630700 -520.98542 -520.98542 44.632462 26.888588 66.535964 40.472835 -520.98542 0 630800 -520.98543 -520.98543 -0.79979161 -1.4212591 -1.7738768 0.795761 -520.98543 0 630900 -520.98544 -520.98544 0.7660725 0.91515669 0.73283237 0.65022844 -520.98544 0 631000 -520.98544 -520.98544 0.058946622 0.042665276 0.060864985 0.073309604 -520.98544 0 631050 -520.98544 -520.98544 -0.0010501631 -0.028333044 0.029180923 -0.0039983681 -520.98544 0 Loop time of 0.435701 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.985266667 -520.985435308 -520.985435308 Force two-norm initial, final = 0.26663 3.18478e-05 Force max component initial, final = 0.203518 2.18366e-05 Final line search alpha, max atom move = 1 2.18366e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37207 | 0.37207 | 0.37207 | 0.0 | 85.40 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 2.86 Comm | 0.01254 | 0.01254 | 0.01254 | 0.0 | 2.88 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.09 Other | | 0.03814 | | | 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: 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 = 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 : 631050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631050 -520.97927 -520.97927 140.16273 272.07683 -173.00238 321.41376 -520.97927 0 631100 -520.97943 -520.97943 -3.9490246 -2.8960977 5.4958289 -14.446805 -520.97943 0 631200 -520.97944 -520.97944 -0.030471134 0.67808456 -0.74244595 -0.027052013 -520.97944 0 631300 -520.97944 -520.97944 1.3209569 1.9144428 0.47588315 1.5725446 -520.97944 0 631400 -520.97944 -520.97944 0.13127104 -0.33740374 0.63275653 0.09846032 -520.97944 0 631500 -520.97944 -520.97944 0.002880881 0.0042559905 0.011585304 -0.0071986514 -520.97944 0 631600 -520.97944 -520.97944 0.00779186 0.013033737 0.011379407 -0.0010375646 -520.97944 0 631700 -520.97944 -520.97944 0.0016308759 0.008494156 0.0070946649 -0.010696193 -520.97944 0 631800 -520.97944 -520.97944 5.9445095e-05 -0.002158315 0.00098927986 0.0013473705 -520.97944 0 631900 -520.97944 -520.97944 7.3243905e-08 2.6288863e-07 -7.3939674e-07 6.9623983e-07 -520.97944 0 631916 -520.97944 -520.97944 2.2874354e-08 -1.5899999e-07 1.6846048e-07 5.9162573e-08 -520.97944 0 Loop time of 1.48043 on 1 procs for 866 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 = -520.979273519 -520.979443655 -520.979443655 Force two-norm initial, final = 0.342273 2.20458e-10 Force max component initial, final = 0.240503 1.26075e-10 Final line search alpha, max atom move = 1 1.26075e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 83.13 Neigh | 0.029072 | 0.029072 | 0.029072 | 0.0 | 1.96 Comm | 0.036689 | 0.036689 | 0.036689 | 0.0 | 2.48 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.1828 | | | 12.35 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: 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 = 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 : 631916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631916 -520.98529 -520.98529 259.74071 566.59451 -73.511264 286.13887 -520.98529 0 632000 -520.9854 -520.9854 -1.0951325 -1.3264749 -1.4925535 -0.46636918 -520.9854 0 632100 -520.9854 -520.9854 0.01946025 -0.014198298 0.40275581 -0.33017677 -520.9854 0 632184 -520.9854 -520.9854 0.019380528 0.045494442 0.038856975 -0.026209833 -520.9854 0 Loop time of 0.351421 on 1 procs for 268 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 = -520.98528747 -520.985401952 -520.985401952 Force two-norm initial, final = 0.478817 5.36316e-05 Force max component initial, final = 0.423996 3.40429e-05 Final line search alpha, max atom move = 1 3.40429e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28666 | 0.28666 | 0.28666 | 0.0 | 81.57 Neigh | 0.02294 | 0.02294 | 0.02294 | 0.0 | 6.53 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 3.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.09 Other | | 0.03058 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 632184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632184 -521.0031 -521.0031 253.04879 695.9471 -3.0425288 66.241789 -521.0031 0 632200 -521.00322 -521.00322 13.963481 17.767037 10.386201 13.737205 -521.00322 0 632300 -521.00323 -521.00323 -1.6964566 0.14308508 -1.5162045 -3.7162504 -521.00323 0 632400 -521.00323 -521.00323 -1.2538429 -1.273196 -0.47582925 -2.0125035 -521.00323 0 632500 -521.00323 -521.00323 -1.8774038 -1.0009612 -3.0671539 -1.5640961 -521.00323 0 632600 -521.00323 -521.00323 0.00081245438 0.15715126 -0.16747223 0.012758337 -521.00323 0 632700 -521.00323 -521.00323 -4.5917963e-06 -2.464189e-05 -1.7356879e-05 2.822338e-05 -521.00323 0 632730 -521.00323 -521.00323 9.7758039e-08 2.1836999e-08 7.1687462e-07 -4.4543751e-07 -521.00323 0 Loop time of 0.873554 on 1 procs for 546 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 = -521.003100696 -521.003228764 -521.003228764 Force two-norm initial, final = 0.524927 6.33412e-10 Force max component initial, final = 0.52084 5.3657e-10 Final line search alpha, max atom move = 1 5.3657e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7664 | 0.7664 | 0.7664 | 0.0 | 87.73 Neigh | 0.0080683 | 0.0080683 | 0.0080683 | 0.0 | 0.92 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 4.01 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.08 Other | | 0.06323 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 632730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632730 -521.03175 -521.03175 162.7628 693.16558 30.55165 -235.42884 -521.03175 0 632800 -521.0322 -521.0322 -3.9323692 -3.2090743 -3.1787082 -5.4093252 -521.0322 0 632900 -521.0322 -521.0322 0.47647927 0.73609035 0.43887127 0.2544762 -521.0322 0 633000 -521.0322 -521.0322 0.54328907 0.5190348 0.31586262 0.79496979 -521.0322 0 633100 -521.0322 -521.0322 2.1171336 1.7831787 1.7669626 2.8012597 -521.0322 0 633200 -521.0322 -521.0322 0.15947197 0.20246428 0.08827946 0.18767216 -521.0322 0 633300 -521.0322 -521.0322 0.16948536 -0.034660106 0.47608063 0.067035563 -521.0322 0 633400 -521.0322 -521.0322 0.16932133 0.3740601 -0.064792828 0.19869672 -521.0322 0 633500 -521.0322 -521.0322 -0.00035788869 -0.00029098037 -0.00079394521 1.1259518e-05 -521.0322 0 633600 -521.0322 -521.0322 -5.6543023e-06 -5.163962e-05 2.8177644e-05 6.4990696e-06 -521.0322 0 633612 -521.0322 -521.0322 -3.4974337e-07 -2.7377186e-06 -7.5161817e-08 1.7636503e-06 -521.0322 0 Loop time of 1.38503 on 1 procs for 882 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 = -521.031753047 -521.032201583 -521.032201583 Force two-norm initial, final = 0.554362 2.5313e-09 Force max component initial, final = 0.518784 2.04857e-09 Final line search alpha, max atom move = 1 2.04857e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 88.85 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 1.63 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 2.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.07 Other | | 0.1021 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 633612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633612 -521.07033 -521.07033 64.92466 648.85482 46.86811 -500.94895 -521.07033 0 633700 -521.0714 -521.0714 1.0664073 3.0029881 2.5224794 -2.3262454 -521.0714 0 633800 -521.0714 -521.0714 -0.55814462 -2.2753557 -0.22143652 0.8223583 -521.0714 0 633900 -521.0714 -521.0714 -0.30547348 -0.70477081 -0.32714033 0.11549069 -521.0714 0 634000 -521.0714 -521.0714 0.077590505 -0.14170593 0.36221495 0.012262502 -521.0714 0 634100 -521.0714 -521.0714 0.0013239057 -0.00803968 0.010378836 0.0016325613 -521.0714 0 634200 -521.0714 -521.0714 -0.00014783974 0.00093083963 1.4228261e-05 -0.0013885871 -521.0714 0 634300 -521.0714 -521.0714 -0.0020935853 -0.0018055724 -0.0024658007 -0.0020093828 -521.0714 0 634400 -521.0714 -521.0714 -5.8315736e-09 -6.091152e-08 3.7579625e-08 5.8371751e-09 -521.0714 0 634442 -521.0714 -521.0714 2.9479638e-09 5.1970286e-09 -5.5445155e-10 4.2013144e-09 -521.0714 0 Loop time of 1.02938 on 1 procs for 830 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 = -521.070332618 -521.071398838 -521.071398838 Force two-norm initial, final = 0.626685 8.31757e-12 Force max component initial, final = 0.485613 3.88854e-12 Final line search alpha, max atom move = 1 3.88854e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88612 | 0.88612 | 0.88612 | 0.0 | 86.08 Neigh | 0.034427 | 0.034427 | 0.034427 | 0.0 | 3.34 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.64 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.08 Other | | 0.08059 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 634442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634442 -521.1178 -521.1178 -21.947374 573.69812 55.894076 -695.43432 -521.1178 0 634500 -521.11958 -521.11958 -25.97821 -30.135448 -43.726715 -4.0724663 -521.11958 0 634600 -521.11964 -521.11964 1.7012449 2.4953318 2.2307814 0.37762148 -521.11964 0 634700 -521.11964 -521.11964 0.29453845 0.58037579 0.34329356 -0.040053992 -521.11964 0 634800 -521.11964 -521.11964 -0.02798683 -0.024779172 -0.012009873 -0.047171446 -521.11964 0 634900 -521.11964 -521.11964 -0.01992546 -0.067302756 -0.020028033 0.027554409 -521.11964 0 635000 -521.11964 -521.11964 -0.00071971869 -0.0026249736 -0.0012559478 0.0017217654 -521.11964 0 635100 -521.11964 -521.11964 -1.5416964e-05 -5.6469501e-05 -3.9222167e-05 4.9440777e-05 -521.11964 0 635200 -521.11964 -521.11964 1.0032188e-06 1.0968876e-06 1.0177873e-06 8.9498145e-07 -521.11964 0 635220 -521.11964 -521.11964 -7.7989599e-09 8.9753017e-09 -4.2217616e-09 -2.815042e-08 -521.11964 0 Loop time of 0.896886 on 1 procs for 778 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 = -521.117797527 -521.119638991 -521.119638991 Force two-norm initial, final = 0.695359 3.60789e-11 Force max component initial, final = 0.520437 2.10701e-11 Final line search alpha, max atom move = 1 2.10701e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75682 | 0.75682 | 0.75682 | 0.0 | 84.38 Neigh | 0.040495 | 0.040495 | 0.040495 | 0.0 | 4.52 Comm | 0.025553 | 0.025553 | 0.025553 | 0.0 | 2.85 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07308 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 635220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635220 -521.17195 -521.17195 -136.039 400.93339 45.164175 -854.21457 -521.17195 0 635300 -521.17473 -521.17473 -15.185529 -15.134561 -14.178722 -16.243305 -521.17473 0 635400 -521.17474 -521.17474 2.7472642 4.471264 2.25517 1.5153586 -521.17474 0 635500 -521.17474 -521.17474 0.51473837 -0.56514556 1.4387417 0.67061903 -521.17474 0 635600 -521.17474 -521.17474 0.98458214 0.8724599 2.1504572 -0.069170622 -521.17474 0 635694 -521.17474 -521.17474 -0.04856373 -0.066991738 -0.022774518 -0.055924934 -521.17474 0 Loop time of 0.604657 on 1 procs for 474 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 = -521.171950168 -521.174739471 -521.174739471 Force two-norm initial, final = 0.735759 0.00011373 Force max component initial, final = 0.639191 5.01135e-05 Final line search alpha, max atom move = 1 5.01135e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49622 | 0.49622 | 0.49622 | 0.0 | 82.07 Neigh | 0.048228 | 0.048228 | 0.048228 | 0.0 | 7.98 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.62 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.08 Other | | 0.04378 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 635694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635694 -521.22938 -521.22938 -292.01054 129.14244 10.324179 -1015.4982 -521.22938 0 635700 -521.23202 -521.23202 485.944 -63.856771 95.157235 1426.5315 -521.23202 0 635800 -521.23335 -521.23335 -35.767361 -4.0429917 -56.115898 -47.143192 -521.23335 0 635900 -521.23336 -521.23336 6.283631 4.9803567 6.3694118 7.5011244 -521.23336 0 636000 -521.23336 -521.23336 -0.0006586806 -7.5170274e-05 -0.00072237509 -0.0011784964 -521.23336 0 636100 -521.23336 -521.23336 3.9087704e-07 5.1576053e-07 7.8388785e-07 -1.2701727e-07 -521.23336 0 636142 -521.23336 -521.23336 -9.3910492e-09 -3.7711718e-08 -1.209218e-08 2.163075e-08 -521.23336 0 Loop time of 0.634628 on 1 procs for 448 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 = -521.229383019 -521.233360182 -521.233360182 Force two-norm initial, final = 0.8043 4.17594e-11 Force max component initial, final = 0.75976 2.8206e-11 Final line search alpha, max atom move = 1 2.8206e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 85.87 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.12 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 2.20 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.07 Other | | 0.05538 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 636142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636142 -521.2866 -521.2866 -458.0039 -151.87856 -39.652271 -1182.4809 -521.2866 0 636200 -521.29171 -521.29171 -67.888115 -127.74602 39.309571 -115.2279 -521.29171 0 636300 -521.2919 -521.2919 -0.18388015 -0.79180513 0.23463882 0.0055258636 -521.2919 0 636400 -521.29191 -521.29191 0.73252308 0.72453918 0.809023 0.66400705 -521.29191 0 636500 -521.29191 -521.29191 -0.0049218354 -0.0061909263 -0.0014421415 -0.0071324384 -521.29191 0 636600 -521.29191 -521.29191 -2.2369263e-05 -2.3690758e-05 0.00016339766 -0.00020681469 -521.29191 0 636700 -521.29191 -521.29191 -3.8480146e-08 -5.7431147e-08 -9.8366069e-09 -4.8172684e-08 -521.29191 0 636717 -521.29191 -521.29191 -1.1425465e-08 -2.7572938e-08 1.4373498e-08 -2.1076955e-08 -521.29191 0 Loop time of 0.804488 on 1 procs for 575 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 = -521.286599936 -521.291905633 -521.291905633 Force two-norm initial, final = 0.935884 4.64234e-11 Force max component initial, final = 0.884509 2.06184e-11 Final line search alpha, max atom move = 1 2.06184e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66664 | 0.66664 | 0.66664 | 0.0 | 82.87 Neigh | 0.053667 | 0.053667 | 0.053667 | 0.0 | 6.67 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.06342 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 636717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636717 -521.34094 -521.34094 -581.29716 -323.73434 -93.386116 -1326.771 -521.34094 0 636800 -521.3473 -521.3473 260.88748 220.43951 350.22279 212.00014 -521.3473 0 636900 -521.34738 -521.34738 0.94532139 5.1680465 1.520322 -3.8524043 -521.34738 0 637000 -521.34738 -521.34738 0.10138566 0.069809013 0.12713944 0.10720853 -521.34738 0 637100 -521.34738 -521.34738 0.00044788575 -0.00015156107 0.0015897036 -9.4485266e-05 -521.34738 0 637200 -521.34738 -521.34738 0.0014661909 0.001719513 0.0014523795 0.0012266803 -521.34738 0 637300 -521.34738 -521.34738 1.7560356e-06 5.0690322e-06 3.1729784e-07 -1.1822331e-07 -521.34738 0 637400 -521.34738 -521.34738 4.7890991e-07 1.2781594e-06 -1.0919477e-06 1.250518e-06 -521.34738 0 637500 -521.34738 -521.34738 -2.9373395e-08 -3.8388878e-08 -1.2351565e-07 7.3784346e-08 -521.34738 0 637509 -521.34738 -521.34738 4.2616732e-08 6.0029136e-08 4.8085625e-08 1.9735434e-08 -521.34738 0 Loop time of 0.950066 on 1 procs for 792 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 = -521.340935206 -521.34738256 -521.34738256 Force two-norm initial, final = 1.06885 8.57045e-11 Force max component initial, final = 0.992182 4.48757e-11 Final line search alpha, max atom move = 1 4.48757e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81162 | 0.81162 | 0.81162 | 0.0 | 85.43 Neigh | 0.038136 | 0.038136 | 0.038136 | 0.0 | 4.01 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 2.68 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.07394 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 637509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637509 -521.39105 -521.39105 -617.77566 -298.07901 -133.91099 -1421.337 -521.39105 0 637600 -521.39803 -521.39803 -125.27337 -140.30469 -104.98988 -130.52556 -521.39803 0 637700 -521.39807 -521.39807 -0.60042162 -1.1190037 -0.93116783 0.24890662 -521.39807 0 637800 -521.39807 -521.39807 -0.027867638 -0.042983888 -0.026965147 -0.01365388 -521.39807 0 637900 -521.39807 -521.39807 -5.7314484e-06 -5.7202089e-06 -6.147476e-06 -5.3266603e-06 -521.39807 0 637967 -521.39807 -521.39807 3.2061589e-08 3.6611576e-08 -1.1392847e-08 7.0966038e-08 -521.39807 0 Loop time of 0.655858 on 1 procs for 458 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 = -521.391047123 -521.398072344 -521.398072344 Force two-norm initial, final = 1.13471 6.89994e-11 Force max component initial, final = 1.06258 5.30593e-11 Final line search alpha, max atom move = 1 5.30593e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53439 | 0.53439 | 0.53439 | 0.0 | 81.48 Neigh | 0.040606 | 0.040606 | 0.040606 | 0.0 | 6.19 Comm | 0.027937 | 0.027937 | 0.027937 | 0.0 | 4.26 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.05236 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 637967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637967 -521.4374 -521.4374 -636.04937 -226.8181 -157.5091 -1523.8209 -521.4374 0 638000 -521.44369 -521.44369 108.6229 412.32601 0.8999921 -87.357308 -521.44369 0 638100 -521.44463 -521.44463 26.111061 100.19641 -17.377098 -4.4861281 -521.44463 0 638200 -521.44468 -521.44468 0.67256399 2.0398722 -0.91429294 0.89211271 -521.44468 0 638300 -521.44469 -521.44469 -0.077905715 -0.035564955 -0.034660484 -0.16349171 -521.44469 0 638400 -521.44469 -521.44469 -0.049504001 0.52892569 -1.2099469 0.5325092 -521.44469 0 638500 -521.44469 -521.44469 -1.7311905e-06 -4.8863733e-05 3.2939416e-05 1.0730745e-05 -521.44469 0 638578 -521.44469 -521.44469 -2.5577929e-07 1.1250872e-05 -3.6124081e-06 -8.4058018e-06 -521.44469 0 Loop time of 0.715641 on 1 procs for 611 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 = -521.437399801 -521.444689515 -521.444689515 Force two-norm initial, final = 1.1977 1.09116e-08 Force max component initial, final = 1.13883 8.40483e-09 Final line search alpha, max atom move = 1 8.40483e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56479 | 0.56479 | 0.56479 | 0.0 | 78.92 Neigh | 0.072281 | 0.072281 | 0.072281 | 0.0 | 10.10 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 3.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.08 Other | | 0.05535 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 638578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638578 -521.4837 -521.4837 -798.76497 -499.86494 -172.61579 -1723.8142 -521.4837 0 638600 -521.48983 -521.48983 299.83374 92.033744 379.42341 428.04408 -521.48983 0 638700 -521.49151 -521.49151 90.279585 38.395901 103.69373 128.74913 -521.49151 0 638800 -521.49166 -521.49166 50.100907 43.932601 35.990428 70.379691 -521.49166 0 638900 -521.49167 -521.49167 0.54185333 0.45236215 0.42444982 0.74874803 -521.49167 0 639000 -521.49167 -521.49167 -0.064836478 -0.0063843313 -0.15041733 -0.037707768 -521.49167 0 639100 -521.49167 -521.49167 -0.001431643 -0.0071218653 0.0040664129 -0.0012394765 -521.49167 0 639200 -521.49167 -521.49167 -0.00047920166 -0.00038787001 -0.00055217114 -0.00049756381 -521.49167 0 639300 -521.49167 -521.49167 -1.3662999e-07 -7.209577e-06 3.4049063e-06 3.3947807e-06 -521.49167 0 639342 -521.49167 -521.49167 2.7921723e-08 -1.6844317e-08 -3.549336e-08 1.3610284e-07 -521.49167 0 Loop time of 0.91244 on 1 procs for 764 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 = -521.483699375 -521.491667551 -521.491667551 Force two-norm initial, final = 1.38121 1.66134e-10 Force max component initial, final = 1.28786 1.01696e-10 Final line search alpha, max atom move = 1 1.01696e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74283 | 0.74283 | 0.74283 | 0.0 | 81.41 Neigh | 0.071779 | 0.071779 | 0.071779 | 0.0 | 7.87 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 2.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.07013 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 137 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 : 639342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639342 -521.53688 -521.53688 -1080.6911 -1158.4416 -169.22693 -1914.4048 -521.53688 0 639400 -521.54492 -521.54492 27.345561 39.646767 9.0838572 33.306058 -521.54492 0 639500 -521.54525 -521.54525 0.28019368 7.025637 -3.1985098 -2.9865461 -521.54525 0 639600 -521.54526 -521.54526 -0.048864205 0.12499618 0.36467737 -0.63626617 -521.54526 0 639700 -521.54526 -521.54526 0.010413348 -0.0038079133 0.015777387 0.019270572 -521.54526 0 639800 -521.54526 -521.54526 2.8139753e-05 1.4882607e-05 4.1186291e-05 2.8350361e-05 -521.54526 0 639830 -521.54526 -521.54526 -1.3022848e-06 -1.2207214e-07 -3.7533183e-06 -3.1463908e-08 -521.54526 0 Loop time of 0.532146 on 1 procs for 488 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 = -521.536880894 -521.54525735 -521.54525735 Force two-norm initial, final = 1.70282 2.2991e-08 Force max component initial, final = 1.42966 6.32756e-09 Final line search alpha, max atom move = 1 6.32756e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 83.08 Neigh | 0.03053 | 0.03053 | 0.03053 | 0.0 | 5.74 Comm | 0.015862 | 0.015862 | 0.015862 | 0.0 | 2.98 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.0431 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639830 -521.59826 -521.59826 -1125.9079 -1543.2887 -102.25751 -1732.1775 -521.59826 0 639900 -521.6043 -521.6043 -52.629525 -103.56176 -80.742711 26.415901 -521.6043 0 640000 -521.60434 -521.60434 -4.7339609 0.039953703 -7.3978375 -6.8439988 -521.60434 0 640100 -521.60434 -521.60434 -1.9961123 -3.2031151 -0.77840706 -2.0068147 -521.60434 0 640200 -521.60434 -521.60434 0.070162344 1.1264882 1.6815631 -2.5975642 -521.60434 0 640300 -521.60435 -521.60435 1.385696 -0.33417764 3.2770371 1.2142287 -521.60435 0 640400 -521.60435 -521.60435 1.6228734 -0.53083054 3.4670998 1.9323511 -521.60435 0 640500 -521.60435 -521.60435 2.4862543 -0.76484456 3.1627169 5.0608906 -521.60435 0 640600 -521.60435 -521.60435 0.47825922 0.71328774 0.28445411 0.4370358 -521.60435 0 640686 -521.60435 -521.60435 0.01538806 0.02033823 0.02247032 0.0033556307 -521.60435 0 Loop time of 1.19008 on 1 procs for 856 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 = -521.598261736 -521.604345814 -521.604345814 Force two-norm initial, final = 1.7527 2.3813e-05 Force max component initial, final = 1.29295 1.67608e-05 Final line search alpha, max atom move = 1 1.67608e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 88.77 Neigh | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.07 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 2.25 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.08129 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 640686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640686 -521.65212 -521.65212 -682.39462 -1099.4102 55.351023 -1003.1247 -521.65212 0 640700 -521.65363 -521.65363 -26.940136 -71.285242 -7.4380999 -2.0970676 -521.65363 0 640800 -521.65414 -521.65414 12.849165 -32.114284 65.872621 4.7891577 -521.65414 0 640900 -521.65415 -521.65415 -0.020014729 0.05614938 0.16865878 -0.28485234 -521.65415 0 641000 -521.65415 -521.65415 0.029820751 0.027974936 0.023794926 0.037692392 -521.65415 0 641100 -521.65415 -521.65415 1.4456264e-06 -4.8550334e-06 6.7381399e-06 2.4537728e-06 -521.65415 0 641200 -521.65415 -521.65415 9.3952981e-08 1.1861972e-07 1.1252264e-07 5.071659e-08 -521.65415 0 641239 -521.65415 -521.65415 -6.5563929e-08 -9.9155975e-08 2.4916336e-08 -1.2245215e-07 -521.65415 0 Loop time of 0.850258 on 1 procs for 553 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 = -521.652115672 -521.654147345 -521.654147345 Force two-norm initial, final = 1.12168 1.22794e-10 Force max component initial, final = 0.820273 9.13606e-11 Final line search alpha, max atom move = 1 9.13606e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70285 | 0.70285 | 0.70285 | 0.0 | 82.66 Neigh | 0.060947 | 0.060947 | 0.060947 | 0.0 | 7.17 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 4.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.05136 | | | 6.04 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 = 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 : 641239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641239 -521.67681 -521.67681 3.9795862 -207.17313 264.38813 -45.276241 -521.67681 0 641300 -521.67702 -521.67702 -9.1375492 2.1347256 -33.051005 3.5036321 -521.67702 0 641400 -521.67703 -521.67703 -1.2992708 -1.1751524 -1.9471491 -0.77551092 -521.67703 0 641500 -521.67703 -521.67703 -0.96348823 -1.2857883 -0.74134339 -0.86333305 -521.67703 0 641600 -521.67703 -521.67703 -1.0370305 -1.0620699 -1.156832 -0.89218972 -521.67703 0 641700 -521.67703 -521.67703 0.078199491 0.070876401 -0.11462714 0.27834921 -521.67703 0 641744 -521.67703 -521.67703 0.0028561879 -0.00060928847 0.02129912 -0.012121268 -521.67703 0 Loop time of 0.585107 on 1 procs for 505 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 = -521.676812095 -521.677033261 -521.677033261 Force two-norm initial, final = 0.257789 3.52494e-05 Force max component initial, final = 0.197215 1.58861e-05 Final line search alpha, max atom move = 1 1.58861e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49667 | 0.49667 | 0.49667 | 0.0 | 84.88 Neigh | 0.023 | 0.023 | 0.023 | 0.0 | 3.93 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04832 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 641744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641744 -521.66546 -521.66546 547.11199 459.0791 430.18912 752.06774 -521.66546 0 641800 -521.66656 -521.66656 1.4723365 7.9777497 -15.789083 12.228343 -521.66656 0 641900 -521.66661 -521.66661 1.4406027 1.7365705 4.3554984 -1.7702609 -521.66661 0 642000 -521.66661 -521.66661 0.079608748 0.1893949 0.20750557 -0.15807422 -521.66661 0 642100 -521.66661 -521.66661 0.78764638 0.53179837 0.84817799 0.9829628 -521.66661 0 642176 -521.66661 -521.66661 -3.7808363e-05 0.00040722666 0.00037449366 -0.0008951454 -521.66661 0 Loop time of 0.50111 on 1 procs for 432 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 = -521.66546288 -521.666614273 -521.666614273 Force two-norm initial, final = 0.743189 2.3875e-06 Force max component initial, final = 0.56099 6.67736e-07 Final line search alpha, max atom move = 1 6.67736e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38094 | 0.38094 | 0.38094 | 0.0 | 76.02 Neigh | 0.051538 | 0.051538 | 0.051538 | 0.0 | 10.28 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 3.09 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.08 Other | | 0.05268 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 642176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642176 -521.6255 -521.6255 806.17929 681.40306 486.4299 1250.7049 -521.6255 0 642200 -521.62804 -521.62804 51.430037 32.372609 26.651491 95.266012 -521.62804 0 642300 -521.6283 -521.6283 2.6870665 5.2513624 11.74321 -8.9333734 -521.6283 0 642400 -521.6283 -521.6283 -4.4055437 -2.8746458 -6.1931267 -4.1488587 -521.6283 0 642500 -521.6283 -521.6283 -0.39319185 0.074653523 -0.52707284 -0.72715622 -521.6283 0 642600 -521.6283 -521.6283 -0.0046907972 -0.0018186585 -0.0098990553 -0.0023546777 -521.6283 0 642700 -521.6283 -521.6283 4.0514545e-07 1.9285081e-08 4.3654415e-06 -3.1692902e-06 -521.6283 0 642710 -521.6283 -521.6283 1.1788912e-05 -6.6418713e-06 1.1566588e-05 3.0442019e-05 -521.6283 0 Loop time of 0.616365 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.625504606 -521.628303875 -521.628303875 Force two-norm initial, final = 1.14066 2.50847e-08 Force max component initial, final = 0.933098 2.27115e-08 Final line search alpha, max atom move = 1 2.27115e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50274 | 0.50274 | 0.50274 | 0.0 | 81.56 Neigh | 0.044502 | 0.044502 | 0.044502 | 0.0 | 7.22 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 3.03 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.08 Other | | 0.04978 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642710 -521.56896 -521.56896 869.47387 660.52252 455.52963 1492.3695 -521.56896 0 642800 -521.57284 -521.57284 4.7606593 11.722777 -2.1589351 4.7181366 -521.57284 0 642900 -521.57285 -521.57285 0.89493822 1.3092247 0.70635868 0.6692313 -521.57285 0 643000 -521.57285 -521.57285 0.024680011 0.034506182 0.040813503 -0.0012796532 -521.57285 0 643100 -521.57285 -521.57285 -2.060852e-05 4.8282172e-05 -9.0867644e-05 -1.9240087e-05 -521.57285 0 643200 -521.57285 -521.57285 -9.1962237e-06 -5.9826607e-06 -1.2018279e-05 -9.5877313e-06 -521.57285 0 643300 -521.57285 -521.57285 3.7500627e-08 1.5135055e-08 2.0419741e-07 -1.0683058e-07 -521.57285 0 643379 -521.57285 -521.57285 1.2739576e-08 -1.0471839e-08 1.4645575e-08 3.4044992e-08 -521.57285 0 Loop time of 0.768165 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 = -521.568956854 -521.572848863 -521.572848863 Force two-norm initial, final = 1.28478 3.10164e-11 Force max component initial, final = 1.11369 2.54052e-11 Final line search alpha, max atom move = 1 2.54052e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63781 | 0.63781 | 0.63781 | 0.0 | 83.03 Neigh | 0.043256 | 0.043256 | 0.043256 | 0.0 | 5.63 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 3.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.0633 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643379 -521.50745 -521.50745 861.7205 619.23193 412.86117 1553.0684 -521.50745 0 643400 -521.51104 -521.51104 -377.27133 -348.83701 -318.53651 -464.44046 -521.51104 0 643500 -521.51165 -521.51165 -1.7579096 -2.2330655 -7.7361047 4.6954414 -521.51165 0 643600 -521.51165 -521.51165 -2.9552555 -3.0598469 -2.2504282 -3.5554914 -521.51165 0 643700 -521.51165 -521.51165 -0.44607076 -0.4165725 -0.51583867 -0.4058011 -521.51165 0 643800 -521.51165 -521.51165 -0.70650538 -0.32273394 -0.70616857 -1.0906136 -521.51165 0 643900 -521.51165 -521.51165 -0.37206075 -0.398892 -0.11673276 -0.6005575 -521.51165 0 644000 -521.51165 -521.51165 -0.24416888 -0.4017564 -0.24302005 -0.087730188 -521.51165 0 644100 -521.51165 -521.51165 0.071048744 -0.059968975 0.10249095 0.17062425 -521.51165 0 644200 -521.51165 -521.51165 -0.11836275 -0.15084359 -0.069443847 -0.13480082 -521.51165 0 644300 -521.51165 -521.51165 0.029182704 -0.011814125 0.061541926 0.03782031 -521.51165 0 644400 -521.51165 -521.51165 0.0013594352 0.012487352 0.007583357 -0.015992403 -521.51165 0 644500 -521.51165 -521.51165 0.00014441783 0.00017129727 0.00014588491 0.00011607132 -521.51165 0 644556 -521.51165 -521.51165 3.0383541e-06 1.1006135e-06 3.3781634e-06 4.6362853e-06 -521.51165 0 Loop time of 1.45381 on 1 procs for 1177 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 = -521.507446221 -521.511650068 -521.511650068 Force two-norm initial, final = 1.30533 4.37354e-09 Force max component initial, final = 1.15935 3.46074e-09 Final line search alpha, max atom move = 1 3.46074e-09 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 84.72 Neigh | 0.056725 | 0.056725 | 0.056725 | 0.0 | 3.90 Comm | 0.037214 | 0.037214 | 0.037214 | 0.0 | 2.56 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.08 Other | | 0.1268 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644556 -521.45033 -521.45033 811.491 604.43996 385.16601 1444.867 -521.45033 0 644600 -521.45381 -521.45381 61.689839 50.971366 53.028016 81.070136 -521.45381 0 644700 -521.454 -521.454 -20.296522 -41.882549 2.9823326 -21.98935 -521.454 0 644800 -521.45401 -521.45401 1.0621827 0.11369 1.8132263 1.2596317 -521.45401 0 644900 -521.45401 -521.45401 0.00074421264 0.00069620533 0.00076647217 0.0007699604 -521.45401 0 645000 -521.45401 -521.45401 4.4589371e-08 1.8650284e-07 -1.4780083e-07 9.5066107e-08 -521.45401 0 645044 -521.45401 -521.45401 -1.5246585e-08 -1.5245924e-08 -1.5082608e-08 -1.5411221e-08 -521.45401 0 Loop time of 0.85526 on 1 procs for 488 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.4503264 -521.454011369 -521.454011369 Force two-norm initial, final = 1.22152 2.58165e-11 Force max component initial, final = 1.07894 1.15077e-11 Final line search alpha, max atom move = 1 1.15077e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68795 | 0.68795 | 0.68795 | 0.0 | 80.44 Neigh | 0.050652 | 0.050652 | 0.050652 | 0.0 | 5.92 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 3.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.0845 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645044 -521.40229 -521.40229 671.89676 522.22922 339.75779 1153.7033 -521.40229 0 645100 -521.40464 -521.40464 -9.5903595 -10.854304 -9.8612171 -8.0555573 -521.40464 0 645200 -521.40473 -521.40473 0.47090225 2.7965863 3.5258554 -4.9097349 -521.40473 0 645300 -521.40473 -521.40473 0.46111559 0.80480736 0.76597814 -0.18743872 -521.40473 0 645400 -521.40473 -521.40473 0.53623306 0.51760502 0.50712817 0.583966 -521.40473 0 645468 -521.40473 -521.40473 -0.051535747 0.090450439 -0.11692834 -0.12812934 -521.40473 0 Loop time of 0.58055 on 1 procs for 424 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 = -521.40228985 -521.404727384 -521.404727384 Force two-norm initial, final = 0.992749 0.000242902 Force max component initial, final = 0.861804 9.57094e-05 Final line search alpha, max atom move = 1 9.57094e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48041 | 0.48041 | 0.48041 | 0.0 | 82.75 Neigh | 0.032726 | 0.032726 | 0.032726 | 0.0 | 5.64 Comm | 0.017093 | 0.017093 | 0.017093 | 0.0 | 2.94 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04968 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 645468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645468 -521.36273 -521.36273 446.7233 323.71599 264.73841 751.7155 -521.36273 0 645500 -521.36376 -521.36376 64.069537 -37.824591 167.15125 62.881956 -521.36376 0 645600 -521.36383 -521.36383 2.2131315 2.777496 1.5937333 2.2681651 -521.36383 0 645700 -521.36383 -521.36383 0.19276202 -0.7549336 1.2404299 0.092789786 -521.36383 0 645800 -521.36383 -521.36383 0.0040903961 0.0035092005 0.0037312469 0.005030741 -521.36383 0 645900 -521.36383 -521.36383 1.2978852e-07 1.4362848e-07 1.2363916e-07 1.2209792e-07 -521.36383 0 645917 -521.36383 -521.36383 4.6919303e-07 6.3830737e-07 2.6103876e-07 5.0823296e-07 -521.36383 0 Loop time of 0.618456 on 1 procs for 449 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 = -521.362730854 -521.363830662 -521.363830662 Force two-norm initial, final = 0.65167 6.44176e-10 Force max component initial, final = 0.561678 4.77019e-10 Final line search alpha, max atom move = 1 4.77019e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50272 | 0.50272 | 0.50272 | 0.0 | 81.29 Neigh | 0.044962 | 0.044962 | 0.044962 | 0.0 | 7.27 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 2.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Other | | 0.05171 | | | 8.36 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 = 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 : 645917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645917 -521.32888 -521.32888 207.7985 69.477603 185.45368 368.46422 -521.32888 0 646000 -521.32915 -521.32915 -2.4908937 -5.0217142 5.5419583 -7.9929253 -521.32915 0 646100 -521.32916 -521.32916 1.4253019 2.3286871 3.7742249 -1.8270065 -521.32916 0 646200 -521.32916 -521.32916 0.59827623 0.58425036 -0.20874543 1.4193238 -521.32916 0 646300 -521.32916 -521.32916 0.54388025 0.71352659 0.61980177 0.29831239 -521.32916 0 646400 -521.32916 -521.32916 0.011362668 -0.012199902 0.018429863 0.027858042 -521.32916 0 646500 -521.32916 -521.32916 3.0139859e-05 2.5729157e-05 3.2798937e-05 3.1891484e-05 -521.32916 0 646528 -521.32916 -521.32916 7.6157346e-07 1.8041338e-05 -2.4165197e-06 -1.3340098e-05 -521.32916 0 Loop time of 0.871838 on 1 procs for 611 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 = -521.328877404 -521.329156986 -521.329156986 Force two-norm initial, final = 0.317026 1.7199e-08 Force max component initial, final = 0.275366 1.34844e-08 Final line search alpha, max atom move = 1 1.34844e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74083 | 0.74083 | 0.74083 | 0.0 | 84.97 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 2.59 Comm | 0.022931 | 0.022931 | 0.022931 | 0.0 | 2.63 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.08466 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 646528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646528 -521.29952 -521.29952 32.232788 -135.31371 121.92151 110.09056 -521.29952 0 646600 -521.29954 -521.29954 2.0704209 2.9772418 0.52266799 2.711353 -521.29954 0 646700 -521.29954 -521.29954 -0.61389899 -0.38281102 -0.42039581 -1.0384901 -521.29954 0 646800 -521.29954 -521.29954 -0.086508446 -0.23379582 -0.033635385 0.0079058636 -521.29954 0 646900 -521.29954 -521.29954 -0.23192186 -0.31008565 -0.12176607 -0.26391386 -521.29954 0 647000 -521.29954 -521.29954 -0.00017768807 -0.00017437282 -0.00020077591 -0.0001579155 -521.29954 0 647096 -521.29954 -521.29954 3.0397345e-07 -3.2169802e-07 3.990939e-07 8.3452448e-07 -521.29954 0 Loop time of 0.78728 on 1 procs for 568 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299517643 -521.299541976 -521.299541976 Force two-norm initial, final = 0.159675 1.16539e-09 Force max component initial, final = 0.101133 6.2371e-10 Final line search alpha, max atom move = 1 6.2371e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68288 | 0.68288 | 0.68288 | 0.0 | 86.74 Neigh | 0.004025 | 0.004025 | 0.004025 | 0.0 | 0.51 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 4.14 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.08 Other | | 0.06702 | | | 8.51 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 = 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 : 647096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647096 -521.27625 -521.27625 -27.238639 -197.89356 83.314726 32.862918 -521.27625 0 647100 -521.27628 -521.27628 278.67953 265.271 304.44217 266.32542 -521.27628 0 647200 -521.27632 -521.27632 -0.8325349 -2.3458619 1.7458298 -1.8975726 -521.27632 0 647300 -521.27632 -521.27632 0.10494583 0.2216672 0.026958278 0.066212026 -521.27632 0 647400 -521.27632 -521.27632 0.074445509 0.073009081 0.098974719 0.051352726 -521.27632 0 647500 -521.27632 -521.27632 -0.0075129924 -0.0040449654 -0.0085043524 -0.0099896595 -521.27632 0 647600 -521.27632 -521.27632 -6.2218417e-08 -8.9025087e-07 -5.9382786e-08 7.6297841e-07 -521.27632 0 647669 -521.27632 -521.27632 -1.9586074e-09 -1.5559173e-08 7.4914621e-11 9.6084363e-09 -521.27632 0 Loop time of 0.746712 on 1 procs for 573 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 = -521.276254479 -521.27631976 -521.27631976 Force two-norm initial, final = 0.166215 1.58817e-11 Force max component initial, final = 0.147908 1.16297e-11 Final line search alpha, max atom move = 1 1.16297e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66116 | 0.66116 | 0.66116 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 2.59 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06541 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647669 -521.26255 -521.26255 21.473186 -105.2258 66.803113 102.84225 -521.26255 0 647700 -521.26272 -521.26272 1.5103662 1.3463936 1.327632 1.8570731 -521.26272 0 647800 -521.26272 -521.26272 8.8867498 7.1700382 8.6996373 10.790574 -521.26272 0 647900 -521.26272 -521.26272 0.046981814 0.066581947 0.03399736 0.040366136 -521.26272 0 648000 -521.26272 -521.26272 0.034449001 0.044717109 0.027038097 0.031591797 -521.26272 0 648100 -521.26272 -521.26272 0.0071780487 0.006193904 0.0074147717 0.0079254703 -521.26272 0 648200 -521.26272 -521.26272 -1.7593993e-06 -3.7774566e-06 -3.0031454e-06 1.5024041e-06 -521.26272 0 648286 -521.26272 -521.26272 1.7892664e-08 5.3958894e-08 -7.5003698e-09 7.2194689e-09 -521.26272 0 Loop time of 0.787931 on 1 procs for 617 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 = -521.262552789 -521.262724119 -521.262724119 Force two-norm initial, final = 0.134908 6.72649e-11 Force max component initial, final = 0.0786452 4.03302e-11 Final line search alpha, max atom move = 1 4.03302e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68038 | 0.68038 | 0.68038 | 0.0 | 86.35 Neigh | 0.014215 | 0.014215 | 0.014215 | 0.0 | 1.80 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 2.81 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.07037 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 648286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648286 -521.26109 -521.26109 111.43502 56.870614 68.428873 209.00558 -521.26109 0 648300 -521.26135 -521.26135 -8.0543247 -0.58297865 15.904602 -39.484598 -521.26135 0 648400 -521.26135 -521.26135 -1.7662309 -0.24831082 -1.8469533 -3.2034286 -521.26135 0 648500 -521.26136 -521.26136 -3.4086479 -5.6300844 -3.1570644 -1.438795 -521.26136 0 648600 -521.26136 -521.26136 -1.266547 -1.3175404 -0.4406734 -2.0414271 -521.26136 0 648700 -521.26136 -521.26136 0.0046333216 0.13714488 -0.02080051 -0.1024444 -521.26136 0 648800 -521.26136 -521.26136 -0.00023920283 -0.00013619542 -0.00030769593 -0.00027371712 -521.26136 0 648900 -521.26136 -521.26136 4.1435545e-06 3.7528356e-06 4.3120014e-06 4.3658265e-06 -521.26136 0 648960 -521.26136 -521.26136 -1.2071671e-07 -1.2046114e-07 -1.1763018e-07 -1.240588e-07 -521.26136 0 Loop time of 0.978745 on 1 procs for 674 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 = -521.261086288 -521.26135601 -521.26135601 Force two-norm initial, final = 0.186709 1.77193e-10 Force max component initial, final = 0.156207 9.27171e-11 Final line search alpha, max atom move = 1 9.27171e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8559 | 0.8559 | 0.8559 | 0.0 | 87.45 Neigh | 0.018227 | 0.018227 | 0.018227 | 0.0 | 1.86 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.52 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.08 Other | | 0.07901 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 648960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648960 -521.27113 -521.27113 151.53086 152.86844 71.112404 230.61172 -521.27113 0 649000 -521.27149 -521.27149 -1.8004547 -0.45533829 -3.3121678 -1.633858 -521.27149 0 649100 -521.27149 -521.27149 0.022347673 -0.97913473 0.081847552 0.9643302 -521.27149 0 649200 -521.27149 -521.27149 1.2915461 0.66045561 1.2699445 1.9442382 -521.27149 0 649300 -521.27149 -521.27149 -0.18425834 -0.61249209 0.42495782 -0.36524075 -521.27149 0 649400 -521.27149 -521.27149 -0.002483207 0.010311969 0.011955671 -0.029717261 -521.27149 0 649500 -521.27149 -521.27149 -0.00045578767 -0.00045818882 -0.00033815693 -0.00057101724 -521.27149 0 649600 -521.27149 -521.27149 -7.5641909e-06 -3.2376902e-05 -2.4896509e-05 3.4580838e-05 -521.27149 0 649700 -521.27149 -521.27149 7.3341966e-07 1.6681974e-06 6.0577844e-07 -7.3716825e-08 -521.27149 0 649737 -521.27149 -521.27149 -5.5479246e-09 -2.1491834e-08 -2.330516e-08 2.8153219e-08 -521.27149 0 Loop time of 1.01124 on 1 procs for 777 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 = -521.271131667 -521.271491168 -521.271491168 Force two-norm initial, final = 0.231584 3.78907e-11 Force max component initial, final = 0.172357 2.10412e-11 Final line search alpha, max atom move = 1 2.10412e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87904 | 0.87904 | 0.87904 | 0.0 | 86.93 Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 1.88 Comm | 0.02701 | 0.02701 | 0.02701 | 0.0 | 2.67 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.0851 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 649737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649737 -521.28797 -521.28797 81.522938 86.513875 36.710672 121.34427 -521.28797 0 649800 -521.28845 -521.28845 -6.9092929 1.6570793 -8.6790022 -13.705956 -521.28845 0 649900 -521.28845 -521.28845 -4.4602978 -5.6890408 -3.511388 -4.1804645 -521.28845 0 650000 -521.28845 -521.28845 -0.62023358 -0.032026001 -0.82725867 -1.0014161 -521.28845 0 650100 -521.28845 -521.28845 -0.030273909 0.73878565 -1.1018645 0.27225715 -521.28845 0 650200 -521.28845 -521.28845 0.017704962 0.033043082 0.034262579 -0.014190777 -521.28845 0 650300 -521.28845 -521.28845 9.7693048e-05 0.00072356785 -0.00047536541 4.4876713e-05 -521.28845 0 650400 -521.28845 -521.28845 3.080396e-05 0.00020621843 4.5207608e-05 -0.00015901416 -521.28845 0 650500 -521.28845 -521.28845 2.0898461e-07 1.3650579e-05 -9.3087263e-06 -3.7148988e-06 -521.28845 0 650600 -521.28845 -521.28845 -1.6745608e-08 -1.5095311e-08 -8.712139e-09 -2.6429374e-08 -521.28845 0 650630 -521.28845 -521.28845 -1.8943334e-09 1.5063352e-09 -4.9758902e-09 -2.2134451e-09 -521.28845 0 Loop time of 1.12549 on 1 procs for 893 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 = -521.287966851 -521.288449509 -521.288449509 Force two-norm initial, final = 0.151031 9.05584e-12 Force max component initial, final = 0.0906924 3.71891e-12 Final line search alpha, max atom move = 1 3.71891e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96505 | 0.96505 | 0.96505 | 0.0 | 85.75 Neigh | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.03 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 2.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.1041 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 650630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650630 -521.30461 -521.30461 -71.951742 -98.183147 -59.319781 -58.352299 -521.30461 0 650700 -521.30523 -521.30523 -19.04415 -21.96513 -14.676975 -20.490345 -521.30523 0 650800 -521.30524 -521.30524 1.1375333 0.89968562 0.38865923 2.1242551 -521.30524 0 650900 -521.30524 -521.30524 0.2771349 0.38482614 0.20601234 0.24056622 -521.30524 0 651000 -521.30524 -521.30524 0.58297541 -0.72925145 1.1492396 1.3289381 -521.30524 0 651100 -521.30524 -521.30524 -0.057500924 0.14367802 0.24904281 -0.5652236 -521.30524 0 651200 -521.30524 -521.30524 0.57630632 0.62269716 0.4084709 0.69775091 -521.30524 0 651300 -521.30524 -521.30524 -0.10084559 -0.44409782 0.027056163 0.11450489 -521.30524 0 651382 -521.30524 -521.30524 -0.24164825 -0.22681168 -0.2492946 -0.24883846 -521.30524 0 Loop time of 1.00773 on 1 procs for 752 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 = -521.304607562 -521.305241207 -521.305241207 Force two-norm initial, final = 0.140167 0.00031674 Force max component initial, final = 0.07338 0.000186302 Final line search alpha, max atom move = 1 0.000186302 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86147 | 0.86147 | 0.86147 | 0.0 | 85.49 Neigh | 0.026103 | 0.026103 | 0.026103 | 0.0 | 2.59 Comm | 0.028571 | 0.028571 | 0.028571 | 0.0 | 2.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.09 Other | | 0.09056 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 651382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651382 -521.31461 -521.31461 -194.15714 -203.27574 -186.77483 -192.42086 -521.31461 0 651400 -521.31515 -521.31515 -60.306349 -66.784417 -40.651715 -73.482914 -521.31515 0 651500 -521.31521 -521.31521 -2.5833924 7.1623941 0.83185951 -15.744431 -521.31521 0 651600 -521.31521 -521.31521 0.021368646 0.11136942 -0.027510313 -0.019753172 -521.31521 0 651700 -521.31521 -521.31521 -0.002139222 -0.012399084 0.0076353345 -0.0016539161 -521.31521 0 651800 -521.31521 -521.31521 2.5010596e-07 -2.0105995e-05 1.0902366e-05 9.9539467e-06 -521.31521 0 651838 -521.31521 -521.31521 -1.0579408e-07 -6.0445825e-08 -1.4696092e-07 -1.0997551e-07 -521.31521 0 Loop time of 0.623491 on 1 procs for 456 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.314610786 -521.315209596 -521.315209596 Force two-norm initial, final = 0.267252 1.52279e-10 Force max component initial, final = 0.151911 1.09815e-10 Final line search alpha, max atom move = 1 1.09815e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50438 | 0.50438 | 0.50438 | 0.0 | 80.90 Neigh | 0.043741 | 0.043741 | 0.043741 | 0.0 | 7.02 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 2.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.05636 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 651838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651838 -521.31417 -521.31417 -171.28019 -37.011188 -268.55531 -208.27406 -521.31417 0 651900 -521.31442 -521.31442 -3.571456 -13.418651 -7.8757588 10.580042 -521.31442 0 652000 -521.31442 -521.31442 -0.4088224 -0.52418037 -0.66586448 -0.036422349 -521.31442 0 652100 -521.31443 -521.31443 0.023076687 0.06559121 -0.023520679 0.027159529 -521.31443 0 652200 -521.31443 -521.31443 0.040643427 0.038206747 -0.0024601691 0.086183704 -521.31443 0 652300 -521.31443 -521.31443 -1.3749009e-05 4.5835166e-05 -5.242136e-06 -8.1840059e-05 -521.31443 0 652400 -521.31443 -521.31443 3.5939195e-08 5.1565903e-09 5.0365207e-08 5.2295789e-08 -521.31443 0 652468 -521.31443 -521.31443 2.5828864e-08 -2.909753e-09 6.7681071e-08 1.2715275e-08 -521.31443 0 Loop time of 0.786533 on 1 procs for 630 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 = -521.314170324 -521.314425079 -521.314425079 Force two-norm initial, final = 0.260749 5.2335e-11 Force max component initial, final = 0.20067 5.05705e-11 Final line search alpha, max atom move = 1 5.05705e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66638 | 0.66638 | 0.66638 | 0.0 | 84.72 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 3.20 Comm | 0.022825 | 0.022825 | 0.022825 | 0.0 | 2.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.07133 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 652468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652468 -521.30362 -521.30362 -9.3986948 354.77657 -263.59115 -119.3815 -521.30362 0 652500 -521.30369 -521.30369 4.9141135 4.9547096 5.0327834 4.7548473 -521.30369 0 652600 -521.30369 -521.30369 -0.3451992 -0.0039549669 -0.48021726 -0.55142536 -521.30369 0 652700 -521.30369 -521.30369 -0.1769289 -0.018148046 -0.077974364 -0.43466429 -521.30369 0 652800 -521.30369 -521.30369 -0.040540315 -0.041417155 0.016039185 -0.096242976 -521.30369 0 652900 -521.30369 -521.30369 1.3636854e-05 0.00010910001 -4.4786879e-05 -2.3402572e-05 -521.30369 0 653000 -521.30369 -521.30369 4.6259217e-08 2.7518187e-08 1.3651775e-07 -2.5258282e-08 -521.30369 0 653005 -521.30369 -521.30369 -3.7914885e-08 -2.0931139e-08 -5.5249446e-08 -3.756407e-08 -521.30369 0 Loop time of 0.685032 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 = -521.303617588 -521.303687214 -521.303687214 Force two-norm initial, final = 0.343267 8.16673e-11 Force max component initial, final = 0.26507 4.1283e-11 Final line search alpha, max atom move = 1 4.1283e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59004 | 0.59004 | 0.59004 | 0.0 | 86.13 Neigh | 0.0099561 | 0.0099561 | 0.0099561 | 0.0 | 1.45 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.06447 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 653005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653005 -521.28773 -521.28773 121.73567 571.93807 -206.18447 -0.54658786 -521.28773 0 653100 -521.28825 -521.28825 -0.098627824 0.37103596 -0.014286098 -0.65263334 -521.28825 0 653200 -521.28825 -521.28825 -0.19621282 -0.23887286 -0.35101029 0.0012446994 -521.28825 0 653300 -521.28825 -521.28825 -0.092911787 -0.073536362 -0.23133819 0.026139195 -521.28825 0 653400 -521.28825 -521.28825 -0.0032939211 0.0049760477 -0.023157301 0.0082994897 -521.28825 0 653493 -521.28825 -521.28825 -0.0034828324 -0.00097344344 -0.0073349913 -0.0021400625 -521.28825 0 Loop time of 0.663732 on 1 procs for 488 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 = -521.287726738 -521.288252514 -521.288252514 Force two-norm initial, final = 0.464029 8.99894e-06 Force max component initial, final = 0.427319 5.48133e-06 Final line search alpha, max atom move = 1 5.48133e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56506 | 0.56506 | 0.56506 | 0.0 | 85.13 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 2.98 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05932 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 653493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653493 -521.27217 -521.27217 84.476574 307.47288 -148.82697 94.783806 -521.27217 0 653500 -521.27324 -521.27324 96.455792 117.3014 82.062598 90.003378 -521.27324 0 653600 -521.27344 -521.27344 -3.5289207 -1.7957523 5.4687808 -14.259791 -521.27344 0 653700 -521.27344 -521.27344 -0.65189738 -1.7749378 -0.31417743 0.13342305 -521.27344 0 653800 -521.27344 -521.27344 -0.27842648 -0.36871289 -0.14348708 -0.32307946 -521.27344 0 653900 -521.27344 -521.27344 -0.10881728 0.14195713 -0.31588647 -0.1525225 -521.27344 0 654000 -521.27344 -521.27344 -0.38794209 -0.41677401 -0.36039295 -0.38665931 -521.27344 0 654100 -521.27344 -521.27344 -0.083591743 -0.10688454 0.042832366 -0.18672305 -521.27344 0 654200 -521.27344 -521.27344 1.3398635 1.7941647 1.4900602 0.7353657 -521.27344 0 654300 -521.27344 -521.27344 0.0095903536 0.0090563113 0.010216709 0.0094980402 -521.27344 0 654400 -521.27344 -521.27344 -0.00021371484 -0.00048658692 0.00013115043 -0.00028570803 -521.27344 0 654500 -521.27344 -521.27344 -2.0708493e-07 9.6534652e-08 -6.527041e-07 -6.5085351e-08 -521.27344 0 654536 -521.27344 -521.27344 1.2080881e-08 -4.1891068e-08 8.270075e-08 -4.5670389e-09 -521.27344 0 Loop time of 1.38154 on 1 procs for 1043 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 = -521.27217303 -521.273438606 -521.273438606 Force two-norm initial, final = 0.304391 7.05101e-11 Force max component initial, final = 0.229747 6.18064e-11 Final line search alpha, max atom move = 1 6.18064e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 84.91 Neigh | 0.030932 | 0.030932 | 0.030932 | 0.0 | 2.24 Comm | 0.038402 | 0.038402 | 0.038402 | 0.0 | 2.78 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.09 Other | | 0.1377 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 654536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654536 -521.2585 -521.2585 -23.797136 -179.65013 -112.23361 220.49233 -521.2585 0 654600 -521.26053 -521.26053 -0.1886518 -17.436853 9.6481368 7.2227604 -521.26053 0 654700 -521.26055 -521.26055 -0.68766765 2.6172242 -6.5467813 1.8665542 -521.26055 0 654800 -521.26055 -521.26055 0.55843208 0.34695727 0.32003728 1.0083017 -521.26055 0 654900 -521.26055 -521.26055 -0.080048258 0.089878475 -0.32489332 -0.0051299287 -521.26055 0 655000 -521.26055 -521.26055 -0.001129892 -0.0013007577 0.0014137178 -0.0035026361 -521.26055 0 655100 -521.26055 -521.26055 -7.2846344e-07 4.866847e-05 2.6550707e-05 -7.7404567e-05 -521.26055 0 655200 -521.26055 -521.26055 1.8303085e-08 -7.3854117e-08 9.9541143e-08 2.9222228e-08 -521.26055 0 655222 -521.26055 -521.26055 5.5593812e-09 -4.6625102e-09 1.3049291e-08 8.291363e-09 -521.26055 0 Loop time of 0.923093 on 1 procs for 686 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 = -521.25849764 -521.260551942 -521.260551942 Force two-norm initial, final = 0.297787 1.81759e-11 Force max component initial, final = 0.164774 9.75303e-12 Final line search alpha, max atom move = 1 9.75303e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77246 | 0.77246 | 0.77246 | 0.0 | 83.68 Neigh | 0.041887 | 0.041887 | 0.041887 | 0.0 | 4.54 Comm | 0.026947 | 0.026947 | 0.026947 | 0.0 | 2.92 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.08087 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 655222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655222 -521.24473 -521.24473 11.685862 -340.68478 -83.842659 459.58502 -521.24473 0 655300 -521.2479 -521.2479 -23.809566 22.761149 -76.309665 -17.88018 -521.2479 0 655400 -521.24795 -521.24795 -4.5136453 -4.0055148 -3.3187956 -6.2166254 -521.24795 0 655500 -521.24795 -521.24795 1.3113269 0.51363568 1.2882816 2.1320635 -521.24795 0 655600 -521.24795 -521.24795 1.2643768 1.2439449 1.2740421 1.2751436 -521.24795 0 655700 -521.24795 -521.24795 -0.0184862 -0.0602129 -0.019765503 0.024519804 -521.24795 0 655702 -521.24795 -521.24795 0.014833351 0.087714459 0.022309206 -0.065523613 -521.24795 0 Loop time of 0.651832 on 1 procs for 480 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 = -521.244732528 -521.247946378 -521.247946378 Force two-norm initial, final = 0.491621 9.19066e-05 Force max component initial, final = 0.343491 6.55767e-05 Final line search alpha, max atom move = 1 6.55767e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5489 | 0.5489 | 0.5489 | 0.0 | 84.21 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 3.97 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05775 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 655702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655702 -521.22881 -521.22881 211.51863 -67.070971 -60.955163 762.58203 -521.22881 0 655800 -521.23341 -521.23341 -184.42985 -136.12171 -264.87297 -152.29487 -521.23341 0 655900 -521.23347 -521.23347 4.8982877 5.2106053 4.8712656 4.612992 -521.23347 0 656000 -521.23347 -521.23347 -0.74642694 -0.99185862 -0.39965496 -0.84776723 -521.23347 0 656100 -521.23347 -521.23347 0.64508851 1.3200434 -0.036259814 0.65148198 -521.23347 0 656200 -521.23347 -521.23347 0.050570568 0.037903807 -0.070629911 0.18443781 -521.23347 0 656300 -521.23347 -521.23347 0.013005108 0.046028848 -0.02590376 0.018890235 -521.23347 0 656400 -521.23347 -521.23347 0.017199144 0.0048544145 0.0064128098 0.040330208 -521.23347 0 656500 -521.23347 -521.23347 2.9791809e-05 3.2809777e-05 2.0627603e-05 3.5938048e-05 -521.23347 0 656541 -521.23347 -521.23347 1.8276874e-10 -7.807996e-09 1.1329964e-08 -2.9736614e-09 -521.23347 0 Loop time of 1.06159 on 1 procs for 839 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 = -521.228807192 -521.233470544 -521.233470544 Force two-norm initial, final = 0.638155 8.30595e-11 Force max component initial, final = 0.570039 1.8213e-11 Final line search alpha, max atom move = 1 1.8213e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90423 | 0.90423 | 0.90423 | 0.0 | 85.18 Neigh | 0.022087 | 0.022087 | 0.022087 | 0.0 | 2.08 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 2.82 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.09 Other | | 0.1042 | | | 9.81 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: 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 = 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 : 656541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656541 -521.20978 -521.20978 384.15305 243.13043 -60.249559 969.57827 -521.20978 0 656600 -521.21526 -521.21526 -12.716208 -20.540625 -3.3022225 -14.305775 -521.21526 0 656700 -521.21533 -521.21533 -0.69544414 -0.22637774 -0.71448839 -1.1454663 -521.21533 0 656800 -521.21533 -521.21533 -0.25890418 -1.0237295 0.062857279 0.18415972 -521.21533 0 656900 -521.21533 -521.21533 -0.3996161 -0.41896279 -0.45002089 -0.32986462 -521.21533 0 657000 -521.21533 -521.21533 0.066570194 0.10804115 -0.090673321 0.18234275 -521.21533 0 657100 -521.21533 -521.21533 0.042756934 0.029966738 0.050405465 0.047898599 -521.21533 0 657200 -521.21533 -521.21533 0.0050679541 0.0085266305 0.0029060721 0.0037711598 -521.21533 0 657300 -521.21533 -521.21533 -3.8011084e-07 -0.00018192924 0.00014100859 3.978031e-05 -521.21533 0 657400 -521.21533 -521.21533 -3.5994269e-06 -9.8009934e-06 -3.0373719e-06 2.0400847e-06 -521.21533 0 657466 -521.21533 -521.21533 3.3693464e-08 1.3053438e-08 8.3848037e-08 4.1789183e-09 -521.21533 0 Loop time of 1.28526 on 1 procs for 925 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 = -521.209775633 -521.215332167 -521.215332167 Force two-norm initial, final = 0.807811 6.55569e-11 Force max component initial, final = 0.724939 6.27113e-11 Final line search alpha, max atom move = 1 6.27113e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 84.49 Neigh | 0.037979 | 0.037979 | 0.037979 | 0.0 | 2.95 Comm | 0.03416 | 0.03416 | 0.03416 | 0.0 | 2.66 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.09 Other | | 0.1259 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 657466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657466 -521.18707 -521.18707 383.9564 267.584 -93.632891 977.91811 -521.18707 0 657500 -521.19207 -521.19207 16.971375 76.236266 -69.261507 43.939367 -521.19207 0 657600 -521.19227 -521.19227 -13.697222 -9.2898974 -13.473442 -18.328326 -521.19227 0 657700 -521.19227 -521.19227 0.0049541125 -0.014075271 -0.025454295 0.054391904 -521.19227 0 657800 -521.19227 -521.19227 -0.00016290341 -9.549702e-05 -0.00022368936 -0.00016952385 -521.19227 0 657900 -521.19227 -521.19227 -3.1617586e-09 -2.1110409e-10 -1.6869382e-09 -7.5872334e-09 -521.19227 0 Loop time of 0.76725 on 1 procs for 434 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 = -521.187074802 -521.192272784 -521.192272784 Force two-norm initial, final = 0.81676 2.00993e-11 Force max component initial, final = 0.731379 5.67413e-12 Final line search alpha, max atom move = 1 5.67413e-12 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57625 | 0.57625 | 0.57625 | 0.0 | 75.11 Neigh | 0.064488 | 0.064488 | 0.064488 | 0.0 | 8.41 Comm | 0.050905 | 0.050905 | 0.050905 | 0.0 | 6.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.07494 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 83 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 : 657900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657900 -521.18113 -521.18113 164.08273 141.16285 -77.458451 428.5438 -521.18113 0 658000 -521.18148 -521.18148 -5.397508 -0.14561349 -2.6524425 -13.394468 -521.18148 0 658100 -521.18149 -521.18149 -0.26173891 -0.24170737 -0.25232893 -0.29118042 -521.18149 0 658200 -521.18149 -521.18149 1.0154358e-05 7.0244598e-05 -0.00026062386 0.00022084234 -521.18149 0 658300 -521.18149 -521.18149 2.2252735e-08 1.1364205e-06 -7.8784406e-07 -2.8181825e-07 -521.18149 0 658394 -521.18149 -521.18149 1.6500801e-09 -1.543999e-08 1.4199159e-08 6.1910717e-09 -521.18149 0 Loop time of 0.709259 on 1 procs for 494 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 = -521.181128437 -521.18148506 -521.18148506 Force two-norm initial, final = 0.347407 1.72092e-11 Force max component initial, final = 0.320592 1.15517e-11 Final line search alpha, max atom move = 1 1.15517e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57127 | 0.57127 | 0.57127 | 0.0 | 80.54 Neigh | 0.039651 | 0.039651 | 0.039651 | 0.0 | 5.59 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.0769 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 658394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658394 -521.14775 -521.14775 223.96718 76.956538 -169.02944 763.97444 -521.14775 0 658400 -521.15058 -521.15058 801.59365 420.22368 210.74154 1773.8157 -521.15058 0 658500 -521.15165 -521.15165 30.706525 47.369245 49.217635 -4.4673059 -521.15165 0 658600 -521.15166 -521.15166 -0.97017953 1.991365 -0.11401268 -4.787891 -521.15166 0 658700 -521.15166 -521.15166 0.13862929 0.050634263 0.2352606 0.12999302 -521.15166 0 658800 -521.15166 -521.15166 0.00085533938 -0.029383791 0.047007054 -0.015057244 -521.15166 0 658900 -521.15166 -521.15166 -0.00018275777 -0.00050479967 -8.5020794e-05 4.1547164e-05 -521.15166 0 659000 -521.15166 -521.15166 -3.6154707e-05 2.97291e-05 2.024495e-05 -0.00015843817 -521.15166 0 659093 -521.15166 -521.15166 2.2046901e-05 2.4881082e-05 2.472881e-05 1.6530809e-05 -521.15166 0 Loop time of 0.954 on 1 procs for 699 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 = -521.147751702 -521.151662807 -521.151662807 Force two-norm initial, final = 0.643774 2.90869e-08 Force max component initial, final = 0.571579 1.86197e-08 Final line search alpha, max atom move = 1 1.86197e-08 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79258 | 0.79258 | 0.79258 | 0.0 | 83.08 Neigh | 0.052259 | 0.052259 | 0.052259 | 0.0 | 5.48 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 2.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.08154 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 659093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659093 -521.11453 -521.11453 -27.744057 -298.90464 -254.31024 469.98271 -521.11453 0 659100 -521.11648 -521.11648 -36.762175 -75.769969 -37.952918 3.4363609 -521.11648 0 659200 -521.11689 -521.11689 24.515506 17.81527 24.716472 31.014776 -521.11689 0 659300 -521.11689 -521.11689 0.044547985 -0.068912165 0.80978291 -0.6072268 -521.11689 0 659400 -521.11689 -521.11689 0.00090066765 -0.0024461969 0.0019424779 0.0032057219 -521.11689 0 659500 -521.11689 -521.11689 -9.8666036e-09 -3.9998535e-08 2.0870729e-08 -1.0472005e-08 -521.11689 0 659549 -521.11689 -521.11689 2.7537319e-08 3.8729659e-09 3.1976585e-08 4.6762405e-08 -521.11689 0 Loop time of 0.649904 on 1 procs for 456 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 = -521.114528787 -521.116893538 -521.116893538 Force two-norm initial, final = 0.504966 4.73664e-11 Force max component initial, final = 0.351698 3.49897e-11 Final line search alpha, max atom move = 1 3.49897e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53577 | 0.53577 | 0.53577 | 0.0 | 82.44 Neigh | 0.043164 | 0.043164 | 0.043164 | 0.0 | 6.64 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05184 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 659549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659549 -521.07816 -521.07816 -290.48679 -677.22495 -345.97772 151.74228 -521.07816 0 659600 -521.07935 -521.07935 9.545511 10.07804 21.387335 -2.8288419 -521.07935 0 659700 -521.07936 -521.07936 0.85931154 1.2917068 0.84843908 0.43778872 -521.07936 0 659800 -521.07936 -521.07936 -0.24846777 -0.37103478 0.31034717 -0.68471571 -521.07936 0 659900 -521.07936 -521.07936 -0.015893319 0.058491571 0.20237971 -0.30855124 -521.07936 0 660000 -521.07936 -521.07936 -0.034946332 -0.017102452 -0.074124434 -0.013612109 -521.07936 0 660100 -521.07936 -521.07936 -0.0080774252 0.0092996258 -0.042798344 0.0092664426 -521.07936 0 660200 -521.07936 -521.07936 -0.012974241 0.033097227 -0.045543834 -0.026476116 -521.07936 0 660300 -521.07936 -521.07936 -6.1592282e-06 3.788073e-05 -6.7643994e-05 1.1285579e-05 -521.07936 0 660400 -521.07936 -521.07936 5.4213605e-09 9.2721573e-09 -9.1125631e-08 9.8117555e-08 -521.07936 0 660402 -521.07936 -521.07936 -6.9029207e-08 -6.9304828e-08 -4.5647466e-08 -9.2135326e-08 -521.07936 0 Loop time of 1.24662 on 1 procs for 853 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 = -521.078161009 -521.079360425 -521.079360425 Force two-norm initial, final = 0.60211 1.03033e-10 Force max component initial, final = 0.506838 6.89442e-11 Final line search alpha, max atom move = 1 6.89442e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 86.48 Neigh | 0.032642 | 0.032642 | 0.032642 | 0.0 | 2.62 Comm | 0.032435 | 0.032435 | 0.032435 | 0.0 | 2.60 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.08 Other | | 0.1023 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 660402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660402 -521.04196 -521.04196 -454.08246 -873.39787 -410.07341 -78.776116 -521.04196 0 660500 -521.04254 -521.04254 0.95720355 2.5422806 1.276777 -0.94744691 -521.04254 0 660600 -521.04254 -521.04254 -0.073065414 0.34414497 1.1639828 -1.7273241 -521.04254 0 660700 -521.04254 -521.04254 -0.46482383 -0.040148712 -0.83166016 -0.52266262 -521.04254 0 660800 -521.04254 -521.04254 -0.12735581 -0.21759435 -0.11584836 -0.048624706 -521.04254 0 660900 -521.04254 -521.04254 0.00013601753 5.2117718e-05 -0.0002343334 0.00059026827 -521.04254 0 661000 -521.04254 -521.04254 -5.0514189e-06 -8.5233159e-06 -1.2771647e-06 -5.3537761e-06 -521.04254 0 661100 -521.04254 -521.04254 3.0909796e-08 7.5636678e-08 -3.8397897e-08 5.5490607e-08 -521.04254 0 661110 -521.04254 -521.04254 -1.891732e-08 3.7070832e-08 -8.5798677e-08 -8.0241161e-09 -521.04254 0 Loop time of 0.946732 on 1 procs for 708 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 = -521.041958375 -521.042542358 -521.042542358 Force two-norm initial, final = 0.733974 7.04299e-11 Force max component initial, final = 0.65366 6.42085e-11 Final line search alpha, max atom move = 1 6.42085e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82543 | 0.82543 | 0.82543 | 0.0 | 87.19 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 1.25 Comm | 0.025468 | 0.025468 | 0.025468 | 0.0 | 2.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.08296 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 661110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661110 -521.00967 -521.00967 -457.73822 -798.05226 -424.24437 -150.91804 -521.00967 0 661200 -521.00998 -521.00998 0.37620197 0.35831377 0.55529971 0.21499244 -521.00998 0 661300 -521.00998 -521.00998 -0.0014246351 -0.0010767896 -0.0016198921 -0.0015772237 -521.00998 0 661400 -521.00998 -521.00998 -1.5050781e-06 -2.3174635e-06 -8.2920641e-07 -1.3685643e-06 -521.00998 0 661469 -521.00998 -521.00998 -2.3975993e-08 -2.5272017e-08 -2.1782099e-08 -2.4873863e-08 -521.00998 0 Loop time of 0.455552 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.009671411 -521.009979069 -521.009979069 Force two-norm initial, final = 0.691181 3.66084e-11 Force max component initial, final = 0.597233 1.89139e-11 Final line search alpha, max atom move = 1 1.89139e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39367 | 0.39367 | 0.39367 | 0.0 | 86.41 Neigh | 0.0060687 | 0.0060687 | 0.0060687 | 0.0 | 1.33 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 2.83 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.04244 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 661469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661469 -520.98446 -520.98446 -316.22226 -496.42164 -387.79891 -64.446234 -520.98446 0 661500 -520.98463 -520.98463 -8.2411728 -11.871062 -11.179812 -1.6726439 -520.98463 0 661600 -520.98463 -520.98463 0.41520561 0.39236595 0.3549808 0.49827007 -520.98463 0 661700 -520.98463 -520.98463 -0.0097205515 -0.0053031803 -0.081375097 0.057516623 -520.98463 0 661749 -520.98463 -520.98463 -0.0015438873 -0.010099155 -0.00033140756 0.0057989007 -520.98463 0 Loop time of 0.478365 on 1 procs for 280 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 = -520.984461456 -520.984633706 -520.984633706 Force two-norm initial, final = 0.478049 1.8222e-05 Force max component initial, final = 0.371473 7.55746e-06 Final line search alpha, max atom move = 1 7.55746e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41859 | 0.41859 | 0.41859 | 0.0 | 87.50 Neigh | 0.015465 | 0.015465 | 0.015465 | 0.0 | 3.23 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.24 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Other | | 0.03318 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 661749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661749 -520.96869 -520.96869 -100.63076 -90.695759 -315.26162 104.0651 -520.96869 0 661800 -520.96881 -520.96881 -1.8839259 1.0149491 -4.5556842 -2.1110427 -520.96881 0 661900 -520.96882 -520.96882 -1.2134666 -1.0630656 -1.4115598 -1.1657744 -520.96882 0 662000 -520.96882 -520.96882 0.0049300708 0.00705236 0.0032224334 0.004515419 -520.96882 0 662027 -520.96882 -520.96882 0.0029253453 0.0029111865 0.0029560274 0.002908822 -520.96882 0 Loop time of 0.415525 on 1 procs for 278 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 = -520.968692367 -520.96881881 -520.96881881 Force two-norm initial, final = 0.261178 4.08216e-06 Force max component initial, final = 0.235899 2.21209e-06 Final line search alpha, max atom move = 1 2.21209e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33216 | 0.33216 | 0.33216 | 0.0 | 79.94 Neigh | 0.027695 | 0.027695 | 0.027695 | 0.0 | 6.66 Comm | 0.02352 | 0.02352 | 0.02352 | 0.0 | 5.66 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.07 Other | | 0.03178 | | | 7.65 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: 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 = 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 : 662027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662027 -520.96395 -520.96395 85.087887 273.51547 -230.48521 212.2334 -520.96395 0 662100 -520.96405 -520.96405 -7.7442208 -6.138266 -5.3983581 -11.696038 -520.96405 0 662200 -520.96405 -520.96405 1.7478904 0.88034566 0.47441314 3.8889125 -520.96405 0 662300 -520.96405 -520.96405 0.91860811 -0.074819625 1.670375 1.1602689 -520.96405 0 662400 -520.96405 -520.96405 0.39410947 0.47739007 0.41837684 0.28656151 -520.96405 0 662500 -520.96405 -520.96405 0.23269343 0.20133367 0.38155837 0.11518825 -520.96405 0 662600 -520.96405 -520.96405 0.16734747 -0.0046530449 0.15253459 0.35416087 -520.96405 0 662700 -520.96405 -520.96405 0.3152029 0.27762931 0.63662299 0.031356414 -520.96405 0 662800 -520.96405 -520.96405 -0.001032054 -0.00027995636 -0.0010749759 -0.0017412299 -520.96405 0 662890 -520.96405 -520.96405 -7.3589215e-05 -7.776006e-05 -9.0788987e-05 -5.2218597e-05 -520.96405 0 Loop time of 1.32041 on 1 procs for 863 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 = -520.963954191 -520.964053763 -520.964053763 Force two-norm initial, final = 0.312193 9.94926e-08 Force max component initial, final = 0.204664 6.79457e-08 Final line search alpha, max atom move = 1 6.79457e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 84.45 Neigh | 0.059737 | 0.059737 | 0.059737 | 0.0 | 4.52 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 3.28 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.08 Other | | 0.101 | | | 7.65 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: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 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 : 662890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662890 -520.97097 -520.97097 175.04198 516.34745 -145.37981 154.15831 -520.97097 0 662900 -520.97102 -520.97102 16.791918 9.0564731 23.988986 17.330295 -520.97102 0 663000 -520.97104 -520.97104 1.6013771 2.3526068 -3.3063698 5.7578942 -520.97104 0 663100 -520.97104 -520.97104 0.41735403 0.3856658 0.46571925 0.40067704 -520.97104 0 663200 -520.97104 -520.97104 0.00056715778 0.0045886343 -0.0031723479 0.00028518691 -520.97104 0 663244 -520.97104 -520.97104 -0.00088797122 -0.001432714 -0.00092718561 -0.00030401401 -520.97104 0 Loop time of 0.426098 on 1 procs for 354 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 = -520.970973478 -520.971035951 -520.971035951 Force two-norm initial, final = 0.41815 3.3604e-06 Force max component initial, final = 0.386391 1.07203e-06 Final line search alpha, max atom move = 1 1.07203e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37051 | 0.37051 | 0.37051 | 0.0 | 86.95 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.93 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.83 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.09 Other | | 0.03905 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 663244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663244 -520.98987 -520.98987 184.84448 658.09224 -60.06142 -43.497393 -520.98987 0 663300 -520.99002 -520.99002 2.5888482 4.5212263 3.9687259 -0.72340755 -520.99002 0 663400 -520.99003 -520.99003 1.6940817 2.188311 0.1011039 2.7928302 -520.99003 0 663500 -520.99003 -520.99003 1.0814089 1.279424 0.76501344 1.1997891 -520.99003 0 663600 -520.99003 -520.99003 1.1301009 1.4334969 0.79866987 1.1581359 -520.99003 0 663700 -520.99003 -520.99003 -0.0030770213 -0.01217644 -0.022259809 0.025205186 -520.99003 0 663800 -520.99003 -520.99003 -2.3638533e-05 3.0794291e-05 0.00014640961 -0.0002481195 -520.99003 0 663900 -520.99003 -520.99003 2.3728498e-09 -4.9838644e-09 1.319951e-08 -1.0970964e-09 -520.99003 0 663935 -520.99003 -520.99003 3.5149332e-08 2.9632326e-08 5.4529352e-08 2.1286318e-08 -520.99003 0 Loop time of 0.871585 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.989865969 -520.990026013 -520.990026013 Force two-norm initial, final = 0.497935 5.66127e-11 Force max component initial, final = 0.492487 4.08114e-11 Final line search alpha, max atom move = 1 4.08114e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75873 | 0.75873 | 0.75873 | 0.0 | 87.05 Neigh | 0.0061617 | 0.0061617 | 0.0061617 | 0.0 | 0.71 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 2.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.08155 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663935 -521.02057 -521.02057 160.29711 740.56673 17.908478 -277.58389 -521.02057 0 664000 -521.02106 -521.02106 -13.86108 -40.389756 -0.37635166 -0.81713315 -521.02106 0 664100 -521.02107 -521.02107 -0.69927554 -0.86303074 -1.1282579 -0.106538 -521.02107 0 664200 -521.02107 -521.02107 0.043064157 -0.031730321 0.11146778 0.049455012 -521.02107 0 664300 -521.02107 -521.02107 1.3995702e-05 1.9542753e-05 8.0790121e-06 1.436534e-05 -521.02107 0 664400 -521.02107 -521.02107 -1.1721995e-08 -1.1277422e-08 -1.4798539e-08 -9.0900246e-09 -521.02107 0 664429 -521.02107 -521.02107 -4.8175705e-09 -5.5837909e-09 -8.5421525e-10 -8.0147054e-09 -521.02107 0 Loop time of 0.687515 on 1 procs for 494 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 = -521.020572789 -521.021067144 -521.021067144 Force two-norm initial, final = 0.597936 1.06151e-11 Force max component initial, final = 0.554218 5.99884e-12 Final line search alpha, max atom move = 1 5.99884e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5873 | 0.5873 | 0.5873 | 0.0 | 85.42 Neigh | 0.022956 | 0.022956 | 0.022956 | 0.0 | 3.34 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.76 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.08 Other | | 0.05757 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 664429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664429 -521.06261 -521.06261 120.95859 765.53376 74.875199 -477.53318 -521.06261 0 664500 -521.06363 -521.06363 -31.778362 -59.832606 6.9942733 -42.496754 -521.06363 0 664600 -521.06363 -521.06363 1.0040428 1.6343051 0.89393814 0.48388526 -521.06363 0 664700 -521.06363 -521.06363 0.44940811 0.16121979 0.34871177 0.83829277 -521.06363 0 664800 -521.06363 -521.06363 0.30073163 0.0743175 0.28505722 0.54282018 -521.06363 0 664900 -521.06363 -521.06363 -0.00530567 -0.0054213663 -0.0052142973 -0.0052813463 -521.06363 0 665000 -521.06363 -521.06363 -1.9585639e-06 -5.2319815e-06 1.416619e-05 -1.4809901e-05 -521.06363 0 665072 -521.06363 -521.06363 -5.6431666e-10 -9.9770134e-08 1.288418e-07 -3.0764617e-08 -521.06363 0 Loop time of 0.871687 on 1 procs for 643 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 = -521.06261196 -521.06363227 -521.06363227 Force two-norm initial, final = 0.688304 1.31532e-10 Force max component initial, final = 0.57289 9.64175e-11 Final line search alpha, max atom move = 1 9.64175e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72248 | 0.72248 | 0.72248 | 0.0 | 82.88 Neigh | 0.046757 | 0.046757 | 0.046757 | 0.0 | 5.36 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 2.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.07671 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665072 -521.11434 -521.11434 43.84608 680.94732 94.417652 -643.82673 -521.11434 0 665100 -521.11594 -521.11594 9.0898355 18.87634 29.139999 -20.746833 -521.11594 0 665200 -521.11607 -521.11607 -0.45361127 -0.94179819 -0.65045301 0.23141739 -521.11607 0 665300 -521.11607 -521.11607 0.0011996684 -0.028570264 0.10734275 -0.075173478 -521.11607 0 665400 -521.11607 -521.11607 -0.0031532562 -0.096295175 0.05109304 0.035742366 -521.11607 0 665500 -521.11607 -521.11607 0.00078562504 -0.0055997714 0.0046008996 0.0033557469 -521.11607 0 665600 -521.11607 -521.11607 -2.5368486e-06 2.2774267e-05 -7.2000958e-05 4.1616146e-05 -521.11607 0 665606 -521.11607 -521.11607 -4.4144449e-08 1.0867842e-06 -1.1575291e-05 1.0356073e-05 -521.11607 0 Loop time of 0.736808 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.114338612 -521.116066726 -521.116066726 Force two-norm initial, final = 0.723073 1.29626e-08 Force max component initial, final = 0.509562 8.66134e-09 Final line search alpha, max atom move = 1 8.66134e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59353 | 0.59353 | 0.59353 | 0.0 | 80.55 Neigh | 0.056644 | 0.056644 | 0.056644 | 0.0 | 7.69 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 3.08 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.09 Other | | 0.06315 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 665606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665606 -521.17259 -521.17259 -99.750496 446.22403 67.739082 -813.2146 -521.17259 0 665700 -521.1753 -521.1753 41.64836 15.677016 55.919258 53.348805 -521.1753 0 665800 -521.17531 -521.17531 -0.33276067 1.1139023 -1.8503043 -0.26187991 -521.17531 0 665900 -521.17531 -521.17531 -0.11778572 -0.19001691 -0.43669962 0.27335938 -521.17531 0 666000 -521.17531 -521.17531 0.0037551776 0.0038029358 0.0016990501 0.0057635468 -521.17531 0 666100 -521.17531 -521.17531 0.00037093957 0.001711999 0.00018933792 -0.00078851818 -521.17531 0 666200 -521.17531 -521.17531 8.1824518e-06 1.1533151e-05 9.148652e-06 3.8655525e-06 -521.17531 0 666275 -521.17531 -521.17531 9.7543645e-08 4.8815617e-08 3.8118154e-08 2.0569716e-07 -521.17531 0 Loop time of 0.986139 on 1 procs for 669 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.172592718 -521.175312773 -521.175312773 Force two-norm initial, final = 0.725786 1.60912e-10 Force max component initial, final = 0.608485 1.53936e-10 Final line search alpha, max atom move = 1 1.53936e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81782 | 0.81782 | 0.81782 | 0.0 | 82.93 Neigh | 0.059577 | 0.059577 | 0.059577 | 0.0 | 6.04 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 2.66 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.08153 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 666275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666275 -521.23345 -521.23345 -294.95384 115.58614 8.4236279 -1008.8713 -521.23345 0 666300 -521.23726 -521.23726 -60.358842 -31.106807 -84.98704 -64.982678 -521.23726 0 666400 -521.23751 -521.23751 -0.26449109 -0.013772713 0.035141667 -0.81484222 -521.23751 0 666500 -521.23751 -521.23751 -0.34721195 -0.47102923 -0.28437585 -0.28623076 -521.23751 0 666600 -521.23751 -521.23751 -1.9240933e-07 -1.6716187e-05 1.2905805e-05 3.2331539e-06 -521.23751 0 666700 -521.23751 -521.23751 1.3889925e-07 1.5041715e-07 3.7873428e-07 -1.1245367e-07 -521.23751 0 666754 -521.23751 -521.23751 3.0246001e-08 4.0433958e-08 -3.8018434e-09 5.4105888e-08 -521.23751 0 Loop time of 0.6296 on 1 procs for 479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.233453794 -521.237510052 -521.237510052 Force two-norm initial, final = 0.800441 5.22037e-11 Force max component initial, final = 0.754779 4.04836e-11 Final line search alpha, max atom move = 1 4.04836e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52073 | 0.52073 | 0.52073 | 0.0 | 82.71 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 5.38 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 3.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05544 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 666754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666754 -521.2936 -521.2936 -487.52964 -187.29148 -60.241287 -1215.0561 -521.2936 0 666800 -521.29893 -521.29893 155.74664 166.33705 209.11645 91.786421 -521.29893 0 666900 -521.29918 -521.29918 -1.0700424 0.21888556 -1.8669285 -1.5620843 -521.29918 0 667000 -521.29918 -521.29918 0.036945764 0.044460603 0.015864488 0.0505122 -521.29918 0 667033 -521.29918 -521.29918 -0.014430306 -0.032654241 -0.010713499 7.6821751e-05 -521.29918 0 Loop time of 0.411082 on 1 procs for 279 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 = -521.293603404 -521.299177016 -521.299177016 Force two-norm initial, final = 0.966012 2.57836e-05 Force max component initial, final = 0.908849 2.44174e-05 Final line search alpha, max atom move = 1 2.44174e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31227 | 0.31227 | 0.31227 | 0.0 | 75.96 Neigh | 0.051996 | 0.051996 | 0.051996 | 0.0 | 12.65 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.24 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.03311 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 667033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667033 -521.35098 -521.35098 -624.03483 -352.95201 -126.08303 -1393.0695 -521.35098 0 667100 -521.35774 -521.35774 -16.213252 2.7413889 -25.259727 -26.121419 -521.35774 0 667200 -521.35788 -521.35788 -0.33845532 0.57618006 -3.268843 1.677297 -521.35788 0 667300 -521.35788 -521.35788 1.5799736 0.65762705 1.6257129 2.4565808 -521.35788 0 667400 -521.35788 -521.35788 0.45172197 0.61907914 0.55461105 0.18147571 -521.35788 0 667500 -521.35788 -521.35788 -0.028308223 -0.03863442 -0.041392 -0.0048982485 -521.35788 0 667600 -521.35788 -521.35788 -0.0015674005 -0.0026955175 -0.0029766765 0.00096999258 -521.35788 0 667610 -521.35788 -521.35788 -0.0021678358 0.0013585168 -0.0048423796 -0.0030196447 -521.35788 0 Loop time of 0.800564 on 1 procs for 577 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 = -521.350983513 -521.357877944 -521.357877944 Force two-norm initial, final = 1.12537 4.78982e-06 Force max component initial, final = 1.04172 3.61978e-06 Final line search alpha, max atom move = 1 3.61978e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62598 | 0.62598 | 0.62598 | 0.0 | 78.19 Neigh | 0.070887 | 0.070887 | 0.070887 | 0.0 | 8.85 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.08 Other | | 0.07836 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667610 -521.40478 -521.40478 -668.62781 -314.73557 -178.09132 -1513.0565 -521.40478 0 667700 -521.41239 -521.41239 -19.287496 -31.35579 -9.6975085 -16.80919 -521.41239 0 667800 -521.41241 -521.41241 -1.1552357 4.4691775 7.2269842 -15.161869 -521.41241 0 667900 -521.41241 -521.41241 0.38107839 0.18174504 0.5943436 0.36714653 -521.41241 0 668000 -521.41241 -521.41241 0.12927773 0.14558875 0.10244228 0.13980216 -521.41241 0 668040 -521.41241 -521.41241 0.088064774 0.089318472 0.043423944 0.13145191 -521.41241 0 Loop time of 1.13007 on 1 procs for 430 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 = -521.404783931 -521.412405596 -521.412405596 Force two-norm initial, final = 1.20901 0.00016691 Force max component initial, final = 1.1311 9.82791e-05 Final line search alpha, max atom move = 1 9.82791e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92039 | 0.92039 | 0.92039 | 0.0 | 81.45 Neigh | 0.053618 | 0.053618 | 0.053618 | 0.0 | 4.74 Comm | 0.04848 | 0.04848 | 0.04848 | 0.0 | 4.29 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.107 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 668040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668040 -521.4556 -521.4556 -702.89412 -244.79969 -219.76624 -1644.1164 -521.4556 0 668100 -521.46346 -521.46346 -37.001913 -43.31483 -28.646694 -39.044217 -521.46346 0 668200 -521.46367 -521.46367 -2.2661668 -5.7412797 -4.4505454 3.3933247 -521.46367 0 668300 -521.46368 -521.46368 0.053341539 -0.092517369 0.33093219 -0.078390204 -521.46368 0 668400 -521.46368 -521.46368 -0.00036049927 0.0027463701 -0.00070620411 -0.0031216638 -521.46368 0 668500 -521.46368 -521.46368 2.3250289e-09 8.7381922e-10 6.7732642e-09 -6.7199674e-10 -521.46368 0 668517 -521.46368 -521.46368 -1.2321172e-09 3.4187541e-08 -5.0814275e-08 1.2930382e-08 -521.46368 0 Loop time of 0.772458 on 1 procs for 477 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 = -521.455596766 -521.463675495 -521.463675495 Force two-norm initial, final = 1.29541 4.7951e-11 Force max component initial, final = 1.22867 3.79582e-11 Final line search alpha, max atom move = 1 3.79582e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61783 | 0.61783 | 0.61783 | 0.0 | 79.98 Neigh | 0.083322 | 0.083322 | 0.083322 | 0.0 | 10.79 Comm | 0.017231 | 0.017231 | 0.017231 | 0.0 | 2.23 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.05346 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 668517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668517 -521.50727 -521.50727 -900.87533 -547.95609 -262.22286 -1892.447 -521.50727 0 668600 -521.51615 -521.51615 -103.75255 -181.64184 -42.051254 -87.564557 -521.51615 0 668700 -521.51639 -521.51639 -20.12055 -31.467846 -27.052613 -1.8411895 -521.51639 0 668800 -521.51641 -521.51641 -1.9454642 -4.5041455 -2.9285361 1.5962889 -521.51641 0 668900 -521.51641 -521.51641 0.010033535 -0.15514175 -0.28934366 0.47458602 -521.51641 0 669000 -521.51641 -521.51641 8.5493189e-06 -2.4074883e-05 -0.00015637204 0.00020609488 -521.51641 0 669100 -521.51641 -521.51641 -7.8499274e-08 -5.0048755e-07 -6.5879129e-08 3.3086885e-07 -521.51641 0 669200 -521.51641 -521.51641 -8.0382548e-09 -1.5273371e-08 -1.7795836e-10 -8.6634346e-09 -521.51641 0 669201 -521.51641 -521.51641 1.4432352e-08 1.9123812e-08 1.0761845e-08 1.34114e-08 -521.51641 0 Loop time of 0.909336 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 = -521.507270374 -521.516405597 -521.516405597 Force two-norm initial, final = 1.52151 2.42895e-11 Force max component initial, final = 1.41375 1.42803e-11 Final line search alpha, max atom move = 1 1.42803e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71052 | 0.71052 | 0.71052 | 0.0 | 78.14 Neigh | 0.095114 | 0.095114 | 0.095114 | 0.0 | 10.46 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.07381 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 158 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 : 669201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669201 -521.56768 -521.56768 -1234.2857 -1268.9984 -292.50992 -2141.3487 -521.56768 0 669300 -521.57756 -521.57756 -174.86513 -140.67308 -247.20556 -136.71675 -521.57756 0 669400 -521.57766 -521.57766 37.504615 35.490688 54.381108 22.64205 -521.57766 0 669500 -521.57766 -521.57766 -0.52538445 -0.5756601 -0.69180965 -0.3086836 -521.57766 0 669575 -521.57766 -521.57766 -0.17264194 -0.16849524 -0.1754076 -0.17402297 -521.57766 0 Loop time of 0.520291 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.567677454 -521.57766122 -521.57766122 Force two-norm initial, final = 1.90173 0.000252609 Force max component initial, final = 1.59901 0.000130882 Final line search alpha, max atom move = 1 0.000130882 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39599 | 0.39599 | 0.39599 | 0.0 | 76.11 Neigh | 0.065453 | 0.065453 | 0.065453 | 0.0 | 12.58 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 3.27 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.04133 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 122 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 : 669575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669575 -521.63854 -521.63854 -1304.594 -1681.8685 -251.85275 -1980.0609 -521.63854 0 669600 -521.64525 -521.64525 58.663192 -7.3709548 161.50498 21.855555 -521.64525 0 669700 -521.64611 -521.64611 2.9185632 -1.7434612 4.2703242 6.2288266 -521.64611 0 669800 -521.64612 -521.64612 -0.20978861 -0.062396565 -0.1288537 -0.43811558 -521.64612 0 669900 -521.64612 -521.64612 0.12283583 0.14665467 0.14862299 0.073229817 -521.64612 0 670000 -521.64612 -521.64612 0.00056777286 0.00054220313 0.00067596983 0.00048514563 -521.64612 0 670100 -521.64612 -521.64612 -8.2053329e-08 -6.2649514e-08 -9.6983294e-08 -8.6527181e-08 -521.64612 0 670130 -521.64612 -521.64612 2.3272265e-08 1.9483833e-07 -1.266791e-07 1.6575662e-09 -521.64612 0 Loop time of 0.81509 on 1 procs for 555 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 = -521.638535673 -521.646118212 -521.646118212 Force two-norm initial, final = 1.97108 1.73897e-10 Force max component initial, final = 1.47781 1.4539e-10 Final line search alpha, max atom move = 1 1.4539e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62445 | 0.62445 | 0.62445 | 0.0 | 76.61 Neigh | 0.1033 | 0.1033 | 0.1033 | 0.0 | 12.67 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.65 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.06499 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 670130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670130 -521.70119 -521.70119 -827.52477 -1174.4971 -96.955612 -1211.1216 -521.70119 0 670200 -521.70389 -521.70389 6.0423175 12.222407 -0.381865 6.2864106 -521.70389 0 670300 -521.70396 -521.70396 8.4042828 -1.8616478 15.439164 11.635332 -521.70396 0 670400 -521.70397 -521.70397 0.14672261 2.8798716 -1.7973692 -0.64233462 -521.70397 0 670500 -521.70397 -521.70397 -0.035602164 0.51416297 0.23205266 -0.85302212 -521.70397 0 670600 -521.70397 -521.70397 0.16285812 -0.043855807 0.65784741 -0.12541724 -521.70397 0 670700 -521.70397 -521.70397 0.62278562 0.7216697 0.5355988 0.61108834 -521.70397 0 670800 -521.70397 -521.70397 0.02705877 0.25306404 0.020404333 -0.19229206 -521.70397 0 670900 -521.70397 -521.70397 -0.068489325 -0.078078521 -0.067250568 -0.060138887 -521.70397 0 671000 -521.70397 -521.70397 -5.6343079e-05 -0.0011450564 0.0010847445 -0.00010871736 -521.70397 0 671100 -521.70397 -521.70397 1.0104206e-05 -5.9628501e-06 1.9609426e-05 1.6666043e-05 -521.70397 0 671200 -521.70397 -521.70397 6.8555537e-07 6.3862356e-07 7.9541128e-07 6.2263128e-07 -521.70397 0 671239 -521.70397 -521.70397 -1.1171772e-07 -1.4514756e-07 -8.9733581e-08 -1.0027202e-07 -521.70397 0 Loop time of 1.65001 on 1 procs for 1109 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.701193624 -521.703974992 -521.703974992 Force two-norm initial, final = 1.27487 1.54677e-10 Force max component initial, final = 0.903491 1.08273e-10 Final line search alpha, max atom move = 1 1.08273e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 85.88 Neigh | 0.058154 | 0.058154 | 0.058154 | 0.0 | 3.52 Comm | 0.055113 | 0.055113 | 0.055113 | 0.0 | 3.34 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.07 Other | | 0.1182 | | | 7.16 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 = 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 : 671239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671239 -521.72924 -521.72924 -104.95444 -225.78917 122.33732 -211.41147 -521.72924 0 671300 -521.7295 -521.7295 0.57409187 4.3454652 -1.5277988 -1.0953908 -521.7295 0 671400 -521.72951 -521.72951 5.8533286 6.3759923 8.0532352 3.1307584 -521.72951 0 671500 -521.72951 -521.72951 -0.043810121 -0.042405583 -0.050908256 -0.038116524 -521.72951 0 671600 -521.72951 -521.72951 -0.00063454586 -0.0014206706 0.0024300861 -0.002913053 -521.72951 0 671662 -521.72951 -521.72951 -4.0935992e-06 -1.0633024e-05 9.9769379e-06 -1.1624712e-05 -521.72951 0 Loop time of 0.793732 on 1 procs for 423 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 = -521.729243795 -521.729513603 -521.729513603 Force two-norm initial, final = 0.254941 1.05328e-07 Force max component initial, final = 0.168394 2.12284e-08 Final line search alpha, max atom move = 1 2.12284e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66207 | 0.66207 | 0.66207 | 0.0 | 83.41 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 2.72 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 3.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.07945 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 671662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671662 -521.71374 -521.71374 458.11182 431.0068 329.8122 613.51646 -521.71374 0 671700 -521.71446 -521.71446 -0.13599991 0.18326609 -7.4511796 6.8599138 -521.71446 0 671800 -521.7145 -521.7145 4.5121146 4.9767981 5.0674082 3.4921375 -521.7145 0 671900 -521.7145 -521.7145 0.13011774 0.16096149 0.11790845 0.11148328 -521.7145 0 672000 -521.7145 -521.7145 0.00079962049 0.00026516444 0.00039203117 0.0017416659 -521.7145 0 672100 -521.7145 -521.7145 -5.7672728e-05 -6.1328635e-05 -5.4865856e-05 -5.6823693e-05 -521.7145 0 672149 -521.7145 -521.7145 -5.9160379e-08 -4.331659e-08 -7.1425553e-08 -6.2738995e-08 -521.7145 0 Loop time of 0.527329 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.713736646 -521.714502956 -521.714502956 Force two-norm initial, final = 0.620617 1.21693e-10 Force max component initial, final = 0.457547 5.32745e-11 Final line search alpha, max atom move = 1 5.32745e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 79.95 Neigh | 0.048529 | 0.048529 | 0.048529 | 0.0 | 9.20 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.11 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.08 Other | | 0.04026 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 102 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 : 672149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672149 -521.66346 -521.66346 768.98689 656.87462 478.29707 1171.789 -521.66346 0 672200 -521.66579 -521.66579 3.8179304 13.058052 -0.80073771 -0.80352348 -521.66579 0 672300 -521.66586 -521.66586 -0.82903762 -0.47000379 -1.190309 -0.82680004 -521.66586 0 672400 -521.66586 -521.66586 -0.074300632 0.33444208 -1.0497563 0.49241235 -521.66586 0 672500 -521.66586 -521.66586 -0.053910491 -0.055811911 -0.054995809 -0.050923753 -521.66586 0 672600 -521.66586 -521.66586 3.9833814e-05 -2.1867703e-05 6.868648e-05 7.2682664e-05 -521.66586 0 672700 -521.66586 -521.66586 2.6702372e-09 -4.1918049e-09 2.8913449e-08 -1.6710932e-08 -521.66586 0 672727 -521.66586 -521.66586 -1.1350677e-08 -1.2228154e-08 7.1733903e-09 -2.8997267e-08 -521.66586 0 Loop time of 0.763206 on 1 procs for 578 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 = -521.663464557 -521.665864945 -521.665864945 Force two-norm initial, final = 1.08016 3.47762e-11 Force max component initial, final = 0.874011 2.16285e-11 Final line search alpha, max atom move = 1 2.16285e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63875 | 0.63875 | 0.63875 | 0.0 | 83.69 Neigh | 0.052955 | 0.052955 | 0.052955 | 0.0 | 6.94 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 2.52 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.07 Other | | 0.05156 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672727 -521.59429 -521.59429 919.8637 690.15236 560.36691 1509.0718 -521.59429 0 672800 -521.5982 -521.5982 -97.071392 -80.024925 -62.590951 -148.5983 -521.5982 0 672900 -521.59822 -521.59822 1.9103565 1.8311124 2.0274815 1.8724757 -521.59822 0 673000 -521.59822 -521.59822 -0.0061369356 -0.011071403 -0.0072302269 -0.00010917685 -521.59822 0 673100 -521.59822 -521.59822 2.8082725e-05 5.2188432e-05 2.5703088e-05 6.3566557e-06 -521.59822 0 673200 -521.59822 -521.59822 5.6341943e-08 3.4930507e-07 -7.2493585e-08 -1.0778565e-07 -521.59822 0 673275 -521.59822 -521.59822 -2.3129033e-08 -5.0690806e-08 -1.1031165e-09 -1.7593176e-08 -521.59822 0 Loop time of 0.609982 on 1 procs for 548 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 = -521.59428997 -521.598218333 -521.598218333 Force two-norm initial, final = 1.3266 4.03904e-11 Force max component initial, final = 1.12586 3.78302e-11 Final line search alpha, max atom move = 1 3.78302e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50309 | 0.50309 | 0.50309 | 0.0 | 82.48 Neigh | 0.038948 | 0.038948 | 0.038948 | 0.0 | 6.39 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 2.98 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.09 Other | | 0.04912 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 673275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673275 -521.52222 -521.52222 980.14688 702.60036 591.67427 1646.166 -521.52222 0 673300 -521.52638 -521.52638 41.876456 -49.638514 161.60941 13.658469 -521.52638 0 673400 -521.52693 -521.52693 9.9982837 6.7328275 13.309223 9.9528008 -521.52693 0 673500 -521.52694 -521.52694 0.3114733 0.31251324 0.31176024 0.31014643 -521.52694 0 673600 -521.52694 -521.52694 -0.001367368 -0.02694013 0.023283929 -0.00044590374 -521.52694 0 673606 -521.52694 -521.52694 -0.0069119971 -0.0065541631 -0.0024680726 -0.011713756 -521.52694 0 Loop time of 0.379682 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.522217208 -521.526935796 -521.526935796 Force two-norm initial, final = 1.42665 1.02934e-05 Force max component initial, final = 1.22854 8.74174e-06 Final line search alpha, max atom move = 1 8.74174e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3048 | 0.3048 | 0.3048 | 0.0 | 80.28 Neigh | 0.032821 | 0.032821 | 0.032821 | 0.0 | 8.64 Comm | 0.01186 | 0.01186 | 0.01186 | 0.0 | 3.12 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.08 Other | | 0.02982 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 673606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673606 -521.45884 -521.45884 930.61135 678.77821 563.14013 1549.9157 -521.45884 0 673700 -521.46308 -521.46308 -5.6197739 -0.20372467 -17.228076 0.57247892 -521.46308 0 673800 -521.46311 -521.46311 -5.2292431 -4.980971 -10.272562 -0.43419623 -521.46311 0 673900 -521.46311 -521.46311 -0.04862783 -0.053500226 -0.063076216 -0.029307048 -521.46311 0 674000 -521.46311 -521.46311 -2.6863699e-07 2.2797399e-05 1.5716125e-05 -3.9319436e-05 -521.46311 0 674079 -521.46311 -521.46311 8.4074414e-09 1.8264608e-08 -2.1594191e-08 2.8551906e-08 -521.46311 0 Loop time of 0.569988 on 1 procs for 473 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 = -521.458835991 -521.463114725 -521.463114725 Force two-norm initial, final = 1.34867 3.08884e-11 Force max component initial, final = 1.15715 2.13161e-11 Final line search alpha, max atom move = 1 2.13161e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44928 | 0.44928 | 0.44928 | 0.0 | 78.82 Neigh | 0.057587 | 0.057587 | 0.057587 | 0.0 | 10.10 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.13 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04473 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 116 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 : 674079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674079 -521.408 -521.408 737.60479 528.40964 463.2931 1221.1116 -521.408 0 674100 -521.4104 -521.4104 -36.122018 -35.012076 -34.629943 -38.724036 -521.4104 0 674200 -521.41076 -521.41076 8.192898 0.68079472 17.003525 6.8943742 -521.41076 0 674300 -521.41076 -521.41076 2.9380236 0.13867393 5.5570164 3.1183804 -521.41076 0 674400 -521.41077 -521.41077 2.12478 -0.2218317 3.7700142 2.8261576 -521.41077 0 674500 -521.41077 -521.41077 -15.150289 -15.572183 -12.05116 -17.827523 -521.41077 0 674600 -521.41077 -521.41077 0.073799638 0.062333018 -0.29711357 0.45617947 -521.41077 0 674700 -521.41077 -521.41077 -0.01806314 0.11766419 -0.13246825 -0.039385356 -521.41077 0 674800 -521.41077 -521.41077 -0.0054290858 -0.0036148401 -0.01254925 -0.00012316741 -521.41077 0 674815 -521.41077 -521.41077 -0.00042329987 0.018407126 -0.037323184 0.017646158 -521.41077 0 Loop time of 0.900401 on 1 procs for 736 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 = -521.408004031 -521.410768323 -521.410768323 Force two-norm initial, final = 1.06561 6.8561e-05 Force max component initial, final = 0.912014 2.78852e-05 Final line search alpha, max atom move = 1 2.78852e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75263 | 0.75263 | 0.75263 | 0.0 | 83.59 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 5.02 Comm | 0.024895 | 0.024895 | 0.024895 | 0.0 | 2.76 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.08 Other | | 0.07677 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 674815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674815 -521.36718 -521.36718 466.49508 275.309 340.96241 783.21382 -521.36718 0 674900 -521.36837 -521.36837 47.921052 52.385153 65.646596 25.731408 -521.36837 0 675000 -521.36838 -521.36838 5.7053616 3.3382657 7.910432 5.8673871 -521.36838 0 675100 -521.36838 -521.36838 -0.066794127 -0.06937489 -0.091449241 -0.039558249 -521.36838 0 675200 -521.36838 -521.36838 0.00010082138 0.0011535081 -0.0034927683 0.0026417243 -521.36838 0 675300 -521.36838 -521.36838 -8.1497815e-07 -1.1392576e-05 1.667151e-05 -7.7238684e-06 -521.36838 0 675381 -521.36838 -521.36838 1.6721547e-07 2.2119609e-07 6.6808933e-08 2.1364138e-07 -521.36838 0 Loop time of 0.78733 on 1 procs for 566 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 = -521.367175902 -521.368379448 -521.368379448 Force two-norm initial, final = 0.679313 2.48462e-10 Force max component initial, final = 0.585143 1.65291e-10 Final line search alpha, max atom move = 1 1.65291e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64602 | 0.64602 | 0.64602 | 0.0 | 82.05 Neigh | 0.056913 | 0.056913 | 0.056913 | 0.0 | 7.23 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.07 Other | | 0.06462 | | | 8.21 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 = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675381 -521.33272 -521.33272 218.85293 21.58306 243.39612 391.57959 -521.33272 0 675400 -521.33297 -521.33297 -131.96987 5.5335225 -198.85432 -202.5888 -521.33297 0 675500 -521.33303 -521.33303 -0.152837 -0.3401372 -0.033112232 -0.085261553 -521.33303 0 675600 -521.33303 -521.33303 0.11954116 0.081164211 0.0050775488 0.27238172 -521.33303 0 675700 -521.33303 -521.33303 0.16268098 0.12268125 0.18687931 0.1784824 -521.33303 0 675800 -521.33303 -521.33303 0.021537629 0.045087653 -0.01132955 0.030854784 -521.33303 0 675900 -521.33303 -521.33303 2.244925e-06 2.2302227e-06 1.9600559e-06 2.5444962e-06 -521.33303 0 675957 -521.33303 -521.33303 -1.0746237e-08 -2.2000978e-09 -1.9375969e-08 -1.0662644e-08 -521.33303 0 Loop time of 0.597439 on 1 procs for 576 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 = -521.33271765 -521.333029531 -521.333029531 Force two-norm initial, final = 0.349004 2.44923e-11 Force max component initial, final = 0.29261 1.44798e-11 Final line search alpha, max atom move = 1 1.44798e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51295 | 0.51295 | 0.51295 | 0.0 | 85.86 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.82 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.86 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.04984 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 675957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675957 -521.30327 -521.30327 53.139842 -152.43441 173.94047 137.91347 -521.30327 0 676000 -521.30331 -521.30331 3.0885613 1.7158968 1.3117804 6.2380066 -521.30331 0 676100 -521.30331 -521.30331 0.062167181 -0.46372644 -0.30907943 0.95930741 -521.30331 0 676200 -521.30331 -521.30331 -0.00053009339 0.0075469872 0.0025649153 -0.011702183 -521.30331 0 676300 -521.30331 -521.30331 -6.7860375e-06 -0.00032204254 4.7778401e-05 0.00025390602 -521.30331 0 676400 -521.30331 -521.30331 -2.9018475e-07 -9.048686e-07 1.2465444e-07 -9.0340085e-08 -521.30331 0 676408 -521.30331 -521.30331 -4.8208898e-08 -6.9208184e-08 -4.8466169e-08 -2.695234e-08 -521.30331 0 Loop time of 0.468903 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.303273787 -521.303308364 -521.303308364 Force two-norm initial, final = 0.201807 7.51965e-11 Force max component initial, final = 0.12999 5.1726e-11 Final line search alpha, max atom move = 1 5.1726e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40539 | 0.40539 | 0.40539 | 0.0 | 86.46 Neigh | 0.010085 | 0.010085 | 0.010085 | 0.0 | 2.15 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 2.84 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.09 Other | | 0.0396 | | | 8.45 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 = 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 : 676408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676408 -521.28034 -521.28034 -2.1815687 -188.31276 121.99206 59.775988 -521.28034 0 676500 -521.2804 -521.2804 -0.29299902 -0.14991365 -0.46171794 -0.26736548 -521.2804 0 676600 -521.2804 -521.2804 0.35122447 0.38490813 0.43867061 0.23009468 -521.2804 0 676700 -521.2804 -521.2804 0.056310118 0.098020721 -0.097852914 0.16876255 -521.2804 0 676800 -521.2804 -521.2804 0.01460533 0.017563844 0.014518359 0.011733789 -521.2804 0 676900 -521.2804 -521.2804 1.0708008e-05 1.9574456e-05 -4.5425368e-05 5.7974937e-05 -521.2804 0 676937 -521.2804 -521.2804 3.1853953e-06 5.5990388e-06 -6.7183441e-08 4.0243305e-06 -521.2804 0 Loop time of 0.576323 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.280342771 -521.280401109 -521.280401109 Force two-norm initial, final = 0.176769 5.18222e-09 Force max component initial, final = 0.140735 4.18467e-09 Final line search alpha, max atom move = 1 4.18467e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50296 | 0.50296 | 0.50296 | 0.0 | 87.27 Neigh | 0.0059352 | 0.0059352 | 0.0059352 | 0.0 | 1.03 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.05064 | | | 8.79 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: 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 = 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 : 676937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676937 -521.26724 -521.26724 30.811984 -97.960903 70.112768 120.28409 -521.26724 0 677000 -521.2674 -521.2674 -3.4283005 -6.9053787 -9.2538116 5.8742889 -521.2674 0 677100 -521.2674 -521.2674 -0.099109321 -0.096658198 -0.10052153 -0.10014824 -521.2674 0 677200 -521.2674 -521.2674 0.017499166 0.020908056 0.0098206759 0.021768768 -521.2674 0 677300 -521.2674 -521.2674 3.6715235e-06 0.00065454744 -0.00049181905 -0.00015171382 -521.2674 0 677323 -521.2674 -521.2674 -1.7247287e-05 -1.7745063e-05 -1.7983372e-05 -1.6013427e-05 -521.2674 0 Loop time of 0.413725 on 1 procs for 386 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 = -521.26723849 -521.267400448 -521.267400448 Force two-norm initial, final = 0.140046 2.47345e-08 Force max component initial, final = 0.0898926 1.34392e-08 Final line search alpha, max atom move = 1 1.34392e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35791 | 0.35791 | 0.35791 | 0.0 | 86.51 Neigh | 0.0078843 | 0.0078843 | 0.0078843 | 0.0 | 1.91 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 2.84 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.03574 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 677323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677323 -521.26676 -521.26676 84.295973 31.70991 7.9042789 213.27373 -521.26676 0 677400 -521.26704 -521.26704 -4.489065 0.92103315 -7.2389643 -7.1492638 -521.26704 0 677500 -521.26704 -521.26704 -0.27951476 -0.12825999 -0.35564992 -0.35463438 -521.26704 0 677600 -521.26704 -521.26704 -0.25837217 -0.6481887 0.22123753 -0.34816535 -521.26704 0 677700 -521.26704 -521.26704 -0.031180329 -0.046881628 -0.0092547639 -0.037404595 -521.26704 0 677800 -521.26704 -521.26704 -0.0014333702 -2.5244469e-05 -0.0041072865 -0.00016757977 -521.26704 0 677900 -521.26704 -521.26704 -0.010004862 -0.013034481 -0.014393008 -0.0025870984 -521.26704 0 678000 -521.26704 -521.26704 -0.026990022 -0.026540793 -0.022969771 -0.0314595 -521.26704 0 678100 -521.26704 -521.26704 -2.6368105e-07 -3.643818e-06 1.9701879e-06 8.8258692e-07 -521.26704 0 678143 -521.26704 -521.26704 -1.5239028e-07 -7.0425146e-07 7.9976723e-07 -5.5268661e-07 -521.26704 0 Loop time of 0.994805 on 1 procs for 820 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 = -521.266762433 -521.267039906 -521.267039906 Force two-norm initial, final = 0.179263 9.02271e-10 Force max component initial, final = 0.159385 5.977e-10 Final line search alpha, max atom move = 1 5.977e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86568 | 0.86568 | 0.86568 | 0.0 | 87.02 Neigh | 0.031779 | 0.031779 | 0.031779 | 0.0 | 3.19 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 2.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.07246 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 30 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678143 -521.27879 -521.27879 88.609536 94.222635 -57.29704 228.90301 -521.27879 0 678200 -521.27918 -521.27918 4.1193702 3.3073931 5.3182836 3.7324339 -521.27918 0 678300 -521.27918 -521.27918 0.27373273 0.33295487 0.23189333 0.25635001 -521.27918 0 678400 -521.27918 -521.27918 0.0031768394 -0.095523944 0.088905949 0.016148514 -521.27918 0 678500 -521.27918 -521.27918 0.056969643 0.057305563 0.062034465 0.051568902 -521.27918 0 678600 -521.27918 -521.27918 0.0007041467 0.0016952714 -0.0024296415 0.0028468102 -521.27918 0 678700 -521.27918 -521.27918 6.6790196e-05 -0.00018051971 -0.00034821218 0.00072910247 -521.27918 0 678703 -521.27918 -521.27918 -5.0645423e-05 0.00074296457 -0.00065444869 -0.00024045215 -521.27918 0 Loop time of 0.587349 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.278790352 -521.279182833 -521.279182833 Force two-norm initial, final = 0.211331 7.70365e-07 Force max component initial, final = 0.171066 5.55235e-07 Final line search alpha, max atom move = 1 5.55235e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50776 | 0.50776 | 0.50776 | 0.0 | 86.45 Neigh | 0.011907 | 0.011907 | 0.011907 | 0.0 | 2.03 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 2.84 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.05035 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 678703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678703 -521.29893 -521.29893 9.621401 22.954396 -120.55497 126.46478 -521.29893 0 678800 -521.29945 -521.29945 2.6638979 1.988766 3.2644558 2.738472 -521.29945 0 678900 -521.29945 -521.29945 0.6828222 0.90869618 1.386472 -0.24670155 -521.29945 0 679000 -521.29945 -521.29945 0.32011464 0.16432472 0.82983673 -0.033817523 -521.29945 0 679100 -521.29945 -521.29945 0.04638718 -0.35167589 0.16531528 0.32552215 -521.29945 0 679184 -521.29945 -521.29945 0.0067991968 -0.012330176 0.01910487 0.013622897 -521.29945 0 Loop time of 0.488736 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.298932125 -521.299449341 -521.299449341 Force two-norm initial, final = 0.166199 4.95184e-05 Force max component initial, final = 0.0945101 1.42776e-05 Final line search alpha, max atom move = 1 1.42776e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41666 | 0.41666 | 0.41666 | 0.0 | 85.25 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 3.53 Comm | 0.014157 | 0.014157 | 0.014157 | 0.0 | 2.90 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.04013 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 679184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679184 -521.31955 -521.31955 -123.59239 -144.06704 -190.55864 -36.151488 -521.31955 0 679200 -521.32012 -521.32012 -32.966883 3.5628065 -51.73303 -50.730425 -521.32012 0 679300 -521.32016 -521.32016 0.34994329 0.14137756 0.52206338 0.38638893 -521.32016 0 679400 -521.32016 -521.32016 0.22134792 0.40378524 -0.067844827 0.32810334 -521.32016 0 679500 -521.32016 -521.32016 -0.28228393 -0.28455715 -0.28737491 -0.27491974 -521.32016 0 679600 -521.32016 -521.32016 0.035173341 0.028952506 0.046490951 0.030076565 -521.32016 0 679700 -521.32016 -521.32016 -4.0672806e-08 1.2230063e-06 -5.0962687e-07 -8.3539788e-07 -521.32016 0 679791 -521.32016 -521.32016 -1.8004121e-09 -2.4996032e-09 -4.2026947e-10 -2.4813638e-09 -521.32016 0 Loop time of 0.650704 on 1 procs for 607 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 = -521.319551202 -521.320156183 -521.320156183 Force two-norm initial, final = 0.207086 4.13446e-12 Force max component initial, final = 0.142403 1.86779e-12 Final line search alpha, max atom move = 1 1.86779e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56098 | 0.56098 | 0.56098 | 0.0 | 86.21 Neigh | 0.013632 | 0.013632 | 0.013632 | 0.0 | 2.09 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 2.88 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05664 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 679791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679791 -521.33246 -521.33246 -208.14691 -228.10128 -248.24835 -148.0911 -521.33246 0 679800 -521.33284 -521.33284 117.54598 265.08866 160.11687 -72.567579 -521.33284 0 679900 -521.33293 -521.33293 -0.13324203 -0.052463141 -0.39165929 0.044396342 -521.33293 0 680000 -521.33293 -521.33293 0.16361407 -0.32763803 -0.33834507 1.1568253 -521.33293 0 680100 -521.33293 -521.33293 0.0004659668 0.00044115169 0.00047206766 0.00048468105 -521.33293 0 680200 -521.33293 -521.33293 7.7107671e-09 1.0523953e-07 2.4313074e-08 -1.064203e-07 -521.33293 0 680212 -521.33293 -521.33293 -2.0238393e-07 -1.2020362e-07 -1.905962e-07 -2.9635196e-07 -521.33293 0 Loop time of 0.450015 on 1 procs for 421 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 = -521.33246088 -521.332931974 -521.332931974 Force two-norm initial, final = 0.287428 3.19405e-10 Force max component initial, final = 0.185497 2.21429e-10 Final line search alpha, max atom move = 1 2.21429e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38214 | 0.38214 | 0.38214 | 0.0 | 84.92 Neigh | 0.015629 | 0.015629 | 0.015629 | 0.0 | 3.47 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 2.92 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.08 Other | | 0.03862 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 680212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680212 -521.33199 -521.33199 -143.69265 -35.763899 -250.19269 -145.12137 -521.33199 0 680300 -521.33211 -521.33211 -1.8574937 2.5366105 -1.142258 -6.9668336 -521.33211 0 680400 -521.33211 -521.33211 0.038198325 -0.060644224 0.11237532 0.062863875 -521.33211 0 680500 -521.33211 -521.33211 0.1384337 0.094254418 0.20259214 0.11845454 -521.33211 0 680600 -521.33211 -521.33211 -0.020555652 0.022638801 -0.044180852 -0.040124904 -521.33211 0 680700 -521.33211 -521.33211 -0.00053148726 -0.00030972119 -0.00066585603 -0.00061888456 -521.33211 0 680800 -521.33211 -521.33211 -3.7590256e-06 -3.7889797e-06 -3.2766879e-06 -4.2114093e-06 -521.33211 0 680900 -521.33211 -521.33211 -1.5721713e-09 -2.3872181e-09 2.7091673e-09 -5.0384632e-09 -521.33211 0 680909 -521.33211 -521.33211 3.3609649e-08 1.0257526e-07 4.5769804e-09 -6.3232897e-09 -521.33211 0 Loop time of 0.708133 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 = -521.331985006 -521.332109385 -521.332109385 Force two-norm initial, final = 0.220999 7.7472e-11 Force max component initial, final = 0.186929 7.66303e-11 Final line search alpha, max atom move = 1 7.66303e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60975 | 0.60975 | 0.60975 | 0.0 | 86.11 Neigh | 0.017201 | 0.017201 | 0.017201 | 0.0 | 2.43 Comm | 0.02015 | 0.02015 | 0.02015 | 0.0 | 2.85 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.06027 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 680909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680909 -521.31806 -521.31806 58.089022 404.31368 -190.41382 -39.632788 -521.31806 0 681000 -521.3182 -521.3182 0.074522888 0.65779871 -0.012966768 -0.42126328 -521.3182 0 681100 -521.3182 -521.3182 0.42202252 0.12500959 0.8403611 0.30069687 -521.3182 0 681200 -521.3182 -521.3182 0.37617135 0.13856868 0.97481464 0.015130737 -521.3182 0 681300 -521.3182 -521.3182 0.17612613 0.17929889 0.18852803 0.16055146 -521.3182 0 681400 -521.3182 -521.3182 -0.00010425061 -0.0059693439 0.012493235 -0.0068366427 -521.3182 0 681500 -521.3182 -521.3182 -0.00013823604 -1.0737375e-05 -0.00027085237 -0.00013311838 -521.3182 0 681600 -521.3182 -521.3182 6.7207801e-05 6.5364531e-05 4.0371191e-05 9.5887682e-05 -521.3182 0 681700 -521.3182 -521.3182 1.0877759e-09 1.9965859e-07 3.268878e-07 -5.2328306e-07 -521.3182 0 681752 -521.3182 -521.3182 1.4403611e-08 -3.4000027e-08 3.6144368e-08 4.1066493e-08 -521.3182 0 Loop time of 0.982462 on 1 procs for 843 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 = -521.318064361 -521.318201279 -521.318201279 Force two-norm initial, final = 0.338548 4.92856e-11 Force max component initial, final = 0.302058 3.06818e-11 Final line search alpha, max atom move = 1 3.06818e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87066 | 0.87066 | 0.87066 | 0.0 | 88.62 Neigh | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.21 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 3.25 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.08 Other | | 0.07681 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681752 -521.29702 -521.29702 207.60108 655.00817 -117.58226 85.377316 -521.29702 0 681800 -521.29789 -521.29789 40.546767 63.292626 75.995175 -17.647499 -521.29789 0 681900 -521.29791 -521.29791 0.32449518 0.18075601 0.55140236 0.24132717 -521.29791 0 682000 -521.29791 -521.29791 -0.068027856 -0.035926342 0.039196431 -0.20735366 -521.29791 0 682075 -521.29791 -521.29791 0.043280352 0.1006465 0.03672414 -0.0075295814 -521.29791 0 Loop time of 0.356472 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.297016447 -521.2979054 -521.2979054 Force two-norm initial, final = 0.515678 0.000135038 Force max component initial, final = 0.489365 7.51902e-05 Final line search alpha, max atom move = 1 7.51902e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28181 | 0.28181 | 0.28181 | 0.0 | 79.06 Neigh | 0.034759 | 0.034759 | 0.034759 | 0.0 | 9.75 Comm | 0.011398 | 0.011398 | 0.011398 | 0.0 | 3.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.08 Other | | 0.02815 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 682075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682075 -521.27625 -521.27625 148.7225 361.8342 -80.069046 164.40234 -521.27625 0 682100 -521.27789 -521.27789 -64.223672 -135.21983 -145.26882 87.817633 -521.27789 0 682200 -521.278 -521.278 0.86034492 1.8704349 0.25254652 0.45805334 -521.278 0 682300 -521.278 -521.278 -0.0037642002 0.21167942 -0.087188398 -0.13578362 -521.278 0 682400 -521.278 -521.278 0.00014368338 0.00016609475 9.5592034e-05 0.00016936335 -521.278 0 682473 -521.278 -521.278 -2.0692927e-06 -2.2888026e-06 -1.5397997e-06 -2.3792759e-06 -521.278 0 Loop time of 0.428869 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276252771 -521.278000887 -521.278000887 Force two-norm initial, final = 0.349005 2.72806e-09 Force max component initial, final = 0.270367 1.77789e-09 Final line search alpha, max atom move = 1 1.77789e-09 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36298 | 0.36298 | 0.36298 | 0.0 | 84.64 Neigh | 0.015951 | 0.015951 | 0.015951 | 0.0 | 3.72 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 2.96 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.08 Other | | 0.03676 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 682473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682473 -521.25786 -521.25786 4.5286198 -174.20471 -73.978039 261.76861 -521.25786 0 682500 -521.2602 -521.2602 -130.25646 -153.3047 -4.7155407 -232.74916 -521.2602 0 682600 -521.26034 -521.26034 -0.21021275 -0.27107664 -0.23231147 -0.12725015 -521.26034 0 682700 -521.26034 -521.26034 0.0029083972 0.027270559 -0.022131344 0.0035859769 -521.26034 0 682800 -521.26034 -521.26034 0.079938369 0.071061728 0.071678471 0.097074908 -521.26034 0 682900 -521.26034 -521.26034 -1.0280855e-06 2.5634276e-06 -6.9481537e-07 -4.9528686e-06 -521.26034 0 683000 -521.26034 -521.26034 8.8448593e-08 -5.4167599e-08 1.2974353e-07 1.8976985e-07 -521.26034 0 683045 -521.26034 -521.26034 -1.8734818e-08 -1.2736857e-08 -1.6137084e-08 -2.7330512e-08 -521.26034 0 Loop time of 0.609077 on 1 procs for 572 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 = -521.25785883 -521.26034438 -521.26034438 Force two-norm initial, final = 0.318631 2.80561e-11 Force max component initial, final = 0.195628 2.04236e-11 Final line search alpha, max atom move = 1 2.04236e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51167 | 0.51167 | 0.51167 | 0.0 | 84.01 Neigh | 0.027481 | 0.027481 | 0.027481 | 0.0 | 4.51 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.95 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05125 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 683045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683045 -521.24007 -521.24007 12.825119 -359.1469 -71.081166 468.70343 -521.24007 0 683100 -521.24351 -521.24351 25.169338 26.661043 23.788087 25.058884 -521.24351 0 683200 -521.24361 -521.24361 -25.670226 11.315528 -52.542736 -35.78347 -521.24361 0 683300 -521.24362 -521.24362 -0.0081947325 0.018531744 -0.055196513 0.012080572 -521.24362 0 683400 -521.24362 -521.24362 0.0037408629 0.0037123844 0.003851633 0.0036585714 -521.24362 0 683500 -521.24362 -521.24362 -1.5627752e-07 -1.8258256e-07 -1.1047241e-07 -1.7577759e-07 -521.24362 0 683501 -521.24362 -521.24362 2.6457966e-08 6.7069462e-08 -3.7964567e-08 5.0269003e-08 -521.24362 0 Loop time of 0.484078 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.240069704 -521.243617008 -521.243617008 Force two-norm initial, final = 0.507633 1.17746e-10 Force max component initial, final = 0.350329 5.01465e-11 Final line search alpha, max atom move = 1 5.01465e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40506 | 0.40506 | 0.40506 | 0.0 | 83.68 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 4.81 Comm | 0.014516 | 0.014516 | 0.014516 | 0.0 | 3.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.09 Other | | 0.04068 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 683501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683501 -521.22114 -521.22114 196.16859 -83.104162 -67.944255 739.5542 -521.22114 0 683600 -521.226 -521.226 -46.681831 -28.054858 -69.247735 -42.7429 -521.226 0 683700 -521.22601 -521.22601 -0.87204009 -4.2207972 -3.0070743 4.6117512 -521.22601 0 683800 -521.22601 -521.22601 0.017651969 0.00014631188 0.11246908 -0.059659483 -521.22601 0 683900 -521.22601 -521.22601 -0.00059736786 0.00027433819 -0.0012259478 -0.00084049395 -521.22601 0 684000 -521.22601 -521.22601 -1.6295891e-07 -1.2726022e-06 -5.5367415e-07 1.3373996e-06 -521.22601 0 684091 -521.22601 -521.22601 3.727462e-09 7.1122498e-09 -5.5875736e-09 9.6577097e-09 -521.22601 0 Loop time of 0.632202 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221142815 -521.226012653 -521.226012653 Force two-norm initial, final = 0.626806 1.47983e-11 Force max component initial, final = 0.552869 7.21902e-12 Final line search alpha, max atom move = 1 7.21902e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5268 | 0.5268 | 0.5268 | 0.0 | 83.33 Neigh | 0.032003 | 0.032003 | 0.032003 | 0.0 | 5.06 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.05 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.08 Other | | 0.05349 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 684091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684091 -521.20014 -521.20014 363.38829 238.84577 -75.875443 927.19455 -521.20014 0 684100 -521.20448 -521.20448 -71.779387 145.97519 -227.79817 -133.51518 -521.20448 0 684200 -521.20578 -521.20578 14.253331 29.868689 21.857138 -8.9658347 -521.20578 0 684300 -521.20578 -521.20578 -0.4105745 -0.16065515 -0.73139513 -0.33967323 -521.20578 0 684400 -521.20578 -521.20578 -0.53477598 -1.2513434 0.2540218 -0.60700631 -521.20578 0 684500 -521.20578 -521.20578 -0.22364318 -0.45850309 -0.14616933 -0.066257127 -521.20578 0 684600 -521.20578 -521.20578 -0.22732593 -0.11419399 -0.25748057 -0.31030324 -521.20578 0 684700 -521.20578 -521.20578 -0.024855288 -0.10147806 -0.0024827003 0.029394894 -521.20578 0 684800 -521.20578 -521.20578 -0.059213204 -0.065332199 -0.06289311 -0.049414304 -521.20578 0 684900 -521.20578 -521.20578 1.5451079e-06 3.5455151e-06 2.7723892e-07 8.1256966e-07 -521.20578 0 684963 -521.20578 -521.20578 -1.0303534e-09 -5.2928888e-09 2.9911568e-08 -2.7709739e-08 -521.20578 0 Loop time of 1.3976 on 1 procs for 872 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.200138965 -521.205780573 -521.205780573 Force two-norm initial, final = 0.780291 6.4602e-11 Force max component initial, final = 0.693309 2.23734e-11 Final line search alpha, max atom move = 1 2.23734e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 86.16 Neigh | 0.030258 | 0.030258 | 0.030258 | 0.0 | 2.16 Comm | 0.060327 | 0.060327 | 0.060327 | 0.0 | 4.32 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.06 Other | | 0.1018 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 684963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684963 -521.17598 -521.17598 372.09676 291.07189 -108.82199 934.04037 -521.17598 0 685000 -521.18096 -521.18096 19.43795 161.90731 -209.43826 105.84481 -521.18096 0 685100 -521.1812 -521.1812 2.2769165 -0.069035594 2.428617 4.471168 -521.1812 0 685200 -521.18121 -521.18121 -0.054257685 -0.051651801 -0.040720256 -0.070400998 -521.18121 0 685300 -521.18121 -521.18121 -0.31138839 -0.35390024 -0.30325471 -0.27701021 -521.18121 0 685400 -521.18121 -521.18121 0.0026259813 0.077402973 0.01280778 -0.082332809 -521.18121 0 685500 -521.18121 -521.18121 -0.0029598557 0.033708908 0.01665341 -0.059241886 -521.18121 0 685600 -521.18121 -521.18121 -0.014453811 0.012497488 -0.066645099 0.010786179 -521.18121 0 685700 -521.18121 -521.18121 -0.00039527246 0.0024512431 0.0044566423 -0.0080937028 -521.18121 0 685754 -521.18121 -521.18121 -6.4505779e-08 -1.6325161e-07 -3.7352397e-08 7.0866696e-09 -521.18121 0 Loop time of 0.909685 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.175979556 -521.181207569 -521.181207569 Force two-norm initial, final = 0.793473 3.07395e-09 Force max component initial, final = 0.698627 7.31934e-10 Final line search alpha, max atom move = 1 7.31934e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76216 | 0.76216 | 0.76216 | 0.0 | 83.78 Neigh | 0.040063 | 0.040063 | 0.040063 | 0.0 | 4.40 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 3.01 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.07914 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 685754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685754 -521.17397 -521.17397 164.93426 109.0966 6.8773501 378.82884 -521.17397 0 685800 -521.17422 -521.17422 22.517833 35.664165 38.504536 -6.615203 -521.17422 0 685900 -521.17423 -521.17423 -0.26911027 -0.065018051 -0.027468577 -0.71484418 -521.17423 0 686000 -521.17423 -521.17423 0.1878778 0.30252735 0.050926762 0.21017927 -521.17423 0 686100 -521.17423 -521.17423 0.0529297 0.19575864 -0.1355881 0.098618563 -521.17423 0 686200 -521.17423 -521.17423 -0.028006496 0.046643719 0.078576747 -0.20923995 -521.17423 0 686300 -521.17423 -521.17423 -0.066365017 -0.20239968 0.027201724 -0.023897098 -521.17423 0 686400 -521.17423 -521.17423 0.015995635 0.012235653 -0.0054508611 0.041202114 -521.17423 0 686500 -521.17423 -521.17423 -0.00080214349 -0.0056745366 0.00021167165 0.0030564345 -521.17423 0 686600 -521.17423 -521.17423 1.5428367e-05 -4.2709193e-05 6.0117358e-05 2.8876937e-05 -521.17423 0 686700 -521.17423 -521.17423 -2.1627335e-06 2.7507273e-07 6.0195372e-07 -7.3652269e-06 -521.17423 0 686800 -521.17423 -521.17423 5.4712176e-07 4.1834175e-07 6.3575099e-07 5.8727255e-07 -521.17423 0 686900 -521.17423 -521.17423 -9.6639044e-08 -1.3032977e-07 -1.3872889e-07 -2.085847e-08 -521.17423 0 686933 -521.17423 -521.17423 1.1413848e-08 -1.0245976e-08 3.2473263e-08 1.2014258e-08 -521.17423 0 Loop time of 1.32685 on 1 procs for 1179 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 = -521.173970265 -521.174234031 -521.174234031 Force two-norm initial, final = 0.29894 2.72367e-11 Force max component initial, final = 0.283427 2.4298e-11 Final line search alpha, max atom move = 1 2.4298e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 85.60 Neigh | 0.030048 | 0.030048 | 0.030048 | 0.0 | 2.26 Comm | 0.039145 | 0.039145 | 0.039145 | 0.0 | 2.95 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.09 Other | | 0.1203 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 686933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686933 -521.13933 -521.13933 224.34038 109.84237 -168.2879 731.46668 -521.13933 0 687000 -521.14319 -521.14319 -5.501035 -3.7766867 -9.7762753 -2.950143 -521.14319 0 687100 -521.14322 -521.14322 -2.6169567 -1.2519631 -2.7900662 -3.8088409 -521.14322 0 687200 -521.14322 -521.14322 -1.6382541 -1.4160182 -2.7626126 -0.7361314 -521.14322 0 687300 -521.14323 -521.14323 -0.10139933 -0.15241024 -0.020573066 -0.13121468 -521.14323 0 687400 -521.14323 -521.14323 0.24175014 0.64347669 -0.17745892 0.25923264 -521.14323 0 687500 -521.14323 -521.14323 1.3131652 0.96278926 1.0311701 1.9455362 -521.14323 0 687600 -521.14323 -521.14323 0.14984988 0.12730902 0.11366571 0.20857491 -521.14323 0 687700 -521.14323 -521.14323 -0.14690986 -0.12534145 -0.070977212 -0.24441092 -521.14323 0 687800 -521.14323 -521.14323 -6.494668e-06 -0.0002579843 1.9882441e-05 0.00021861786 -521.14323 0 687900 -521.14323 -521.14323 -7.9467473e-07 -7.8196246e-07 -7.0626514e-07 -8.957966e-07 -521.14323 0 688000 -521.14323 -521.14323 5.1370126e-08 2.9148042e-08 4.6829388e-08 7.8132947e-08 -521.14323 0 688066 -521.14323 -521.14323 -1.831e-09 1.4251296e-09 1.5248836e-08 -2.2166966e-08 -521.14323 0 Loop time of 1.50962 on 1 procs for 1133 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 = -521.139326993 -521.143225531 -521.143225531 Force two-norm initial, final = 0.624731 2.72531e-11 Force max component initial, final = 0.547307 1.65851e-11 Final line search alpha, max atom move = 1 1.65851e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 84.95 Neigh | 0.028459 | 0.028459 | 0.028459 | 0.0 | 1.89 Comm | 0.04885 | 0.04885 | 0.04885 | 0.0 | 3.24 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.08 Other | | 0.1485 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688066 -521.10456 -521.10456 -31.75162 -276.77217 -260.44478 441.96209 -521.10456 0 688100 -521.10681 -521.10681 -4.9284517 -16.181574 6.5685831 -5.1723637 -521.10681 0 688200 -521.10689 -521.10689 0.47809501 -4.813052 8.109922 -1.862585 -521.10689 0 688300 -521.10689 -521.10689 2.1568126 -0.76303608 7.478303 -0.24482928 -521.10689 0 688400 -521.10689 -521.10689 0.56630901 0.77771303 0.7032746 0.21793942 -521.10689 0 688500 -521.10689 -521.10689 0.27260905 -0.46186039 1.0806975 0.19898999 -521.10689 0 688600 -521.10689 -521.10689 -0.069669387 -0.082458647 -0.090907419 -0.035642096 -521.10689 0 688700 -521.10689 -521.10689 -0.041141617 -0.0044409138 -0.10978139 -0.0092025469 -521.10689 0 688800 -521.10689 -521.10689 -0.006789379 0.023741437 0.092260476 -0.13637005 -521.10689 0 688900 -521.10689 -521.10689 -0.0012057682 0.0039592129 -0.0075349876 -4.1529807e-05 -521.10689 0 689000 -521.10689 -521.10689 0.016576258 0.015616617 0.02203468 0.012077476 -521.10689 0 Loop time of 1.50754 on 1 procs for 934 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 = -521.104558428 -521.106892104 -521.106892104 Force two-norm initial, final = 0.484505 2.29074e-05 Force max component initial, final = 0.33076 1.64926e-05 Final line search alpha, max atom move = 1 1.64926e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 83.00 Neigh | 0.038824 | 0.038824 | 0.038824 | 0.0 | 2.58 Comm | 0.076725 | 0.076725 | 0.076725 | 0.0 | 5.09 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.1396 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 689000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689000 -521.06639 -521.06639 -315.17811 -697.34348 -367.36413 119.17328 -521.06639 0 689100 -521.06753 -521.06753 -1.7547901 -0.21803311 -1.3068326 -3.7395044 -521.06753 0 689200 -521.06753 -521.06753 -0.4138065 0.036250532 -0.12955876 -1.1481113 -521.06753 0 689300 -521.06753 -521.06753 -0.30143293 -0.57051721 0.025590914 -0.3593725 -521.06753 0 689400 -521.06753 -521.06753 -0.029904432 -0.013174208 -0.049539812 -0.026999277 -521.06753 0 689500 -521.06753 -521.06753 -0.00011388063 -0.00012791442 -7.9817453e-05 -0.00013391003 -521.06753 0 689600 -521.06753 -521.06753 7.6475744e-09 -5.4464913e-07 1.3376022e-06 -7.7001031e-07 -521.06753 0 689700 -521.06753 -521.06753 -4.0120116e-08 -7.9088303e-08 -3.8673976e-08 -2.5980694e-09 -521.06753 0 689720 -521.06753 -521.06753 1.6556779e-08 2.2517931e-08 2.4808201e-08 2.3442036e-09 -521.06753 0 Loop time of 0.924329 on 1 procs for 720 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 = -521.066385326 -521.067530425 -521.067530425 Force two-norm initial, final = 0.616897 2.55783e-11 Force max component initial, final = 0.521943 1.85684e-11 Final line search alpha, max atom move = 1 1.85684e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76254 | 0.76254 | 0.76254 | 0.0 | 82.50 Neigh | 0.069508 | 0.069508 | 0.069508 | 0.0 | 7.52 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.49 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.06844 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 689720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689720 -521.02871 -521.02871 -505.23146 -942.41358 -449.76424 -123.51656 -521.02871 0 689800 -521.02925 -521.02925 0.66620431 2.1259914 1.2206992 -1.3480777 -521.02925 0 689900 -521.02925 -521.02925 0.023775398 0.29770805 0.31381842 -0.54020027 -521.02925 0 690000 -521.02925 -521.02925 -4.451538e-06 0.00065984621 0.0013510864 -0.0020242872 -521.02925 0 690100 -521.02925 -521.02925 1.7531409e-07 1.9692239e-07 1.9989036e-07 1.2912952e-07 -521.02925 0 690126 -521.02925 -521.02925 -2.2493465e-09 1.1522149e-08 -1.6624673e-08 -1.6455161e-09 -521.02925 0 Loop time of 0.423961 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.028713387 -521.029246539 -521.029246539 Force two-norm initial, final = 0.794901 4.52648e-11 Force max component initial, final = 0.705373 1.24422e-11 Final line search alpha, max atom move = 1 1.24422e-11 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36167 | 0.36167 | 0.36167 | 0.0 | 85.31 Neigh | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.00 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03665 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 690126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690126 -520.99594 -520.99594 -512.70564 -864.48855 -470.09576 -203.53261 -520.99594 0 690200 -520.99622 -520.99622 -4.1197874 -5.0469693 -4.6585141 -2.6538789 -520.99622 0 690300 -520.99622 -520.99622 -0.85154417 0.033984894 -1.2643636 -1.3242538 -520.99622 0 690400 -520.99622 -520.99622 -1.0936152 -0.94120094 -1.5597604 -0.77988421 -520.99622 0 690500 -520.99622 -520.99622 -2.2782837 -2.0723608 -2.510712 -2.2517783 -520.99622 0 690600 -520.99622 -520.99622 0.11628861 0.074303837 0.15981058 0.11475141 -520.99622 0 690700 -520.99622 -520.99622 0.21024214 0.47251053 0.15891723 -0.00070135407 -520.99622 0 690800 -520.99622 -520.99622 0.21866666 0.01828659 0.18611995 0.45159344 -520.99622 0 690900 -520.99622 -520.99622 -0.010626384 -0.083220749 0.048182479 0.0031591181 -520.99622 0 691000 -520.99622 -520.99622 -0.0032504087 0.0079353476 -0.030260872 0.012574298 -520.99622 0 691001 -520.99622 -520.99622 0.12123407 0.14449275 0.12332421 0.095885263 -520.99622 0 Loop time of 0.95289 on 1 procs for 875 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 = -520.995936746 -520.996216433 -520.996216433 Force two-norm initial, final = 0.756425 0.000161642 Force max component initial, final = 0.646996 0.000108147 Final line search alpha, max atom move = 1 0.000108147 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83285 | 0.83285 | 0.83285 | 0.0 | 87.40 Neigh | 0.010794 | 0.010794 | 0.010794 | 0.0 | 1.13 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 2.74 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.0821 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 691001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691001 -520.97117 -520.97117 -347.96895 -501.95935 -425.0383 -116.9092 -520.97117 0 691100 -520.97132 -520.97132 -1.0824873 -3.8466446 -0.91761543 1.516798 -520.97132 0 691200 -520.97133 -520.97133 -1.2861104 -1.1606196 -2.1622234 -0.53548828 -520.97133 0 691300 -520.97133 -520.97133 -0.64435158 -0.44289397 -0.00711158 -1.4830492 -520.97133 0 691400 -520.97133 -520.97133 -0.28208192 0.13767841 -0.84708473 -0.13683944 -520.97133 0 691500 -520.97133 -520.97133 -0.18207525 -0.34144336 -0.095753444 -0.10902894 -520.97133 0 691600 -520.97133 -520.97133 -0.09829619 0.0083747905 -0.033064536 -0.27019883 -520.97133 0 691700 -520.97133 -520.97133 -0.21456188 -0.19473276 -0.15196039 -0.29699247 -520.97133 0 691800 -520.97133 -520.97133 -0.0068396396 -0.054806905 0.10664969 -0.0723617 -520.97133 0 691900 -520.97133 -520.97133 -0.0010228919 -0.0010456094 -0.00099629072 -0.0010267754 -520.97133 0 692000 -520.97133 -520.97133 0.00019714475 -0.00058343301 0.00063811106 0.0005367562 -520.97133 0 692100 -520.97133 -520.97133 6.5988895e-07 1.0127156e-05 -2.7201387e-05 1.9053898e-05 -520.97133 0 692157 -520.97133 -520.97133 1.0127294e-07 5.9164332e-08 -2.6093648e-08 2.7074814e-07 -520.97133 0 Loop time of 1.20672 on 1 procs for 1156 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 = -520.971170615 -520.971325979 -520.971325979 Force two-norm initial, final = 0.503617 2.08722e-10 Force max component initial, final = 0.375635 2.02585e-10 Final line search alpha, max atom move = 1 2.02585e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 87.10 Neigh | 0.011628 | 0.011628 | 0.011628 | 0.0 | 0.96 Comm | 0.038264 | 0.038264 | 0.038264 | 0.0 | 3.17 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.09 Other | | 0.1044 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 692157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692157 -520.95624 -520.95624 -123.12769 -57.767394 -351.45248 39.836788 -520.95624 0 692200 -520.95633 -520.95633 -1.5404022 -2.0211793 -2.552548 -0.047479407 -520.95633 0 692300 -520.95634 -520.95634 0.63640501 1.9041288 -7.3582069 7.3632931 -520.95634 0 692400 -520.95634 -520.95634 1.8208901 1.9042004 3.9985538 -0.44008401 -520.95634 0 692500 -520.95634 -520.95634 0.59758123 -0.30241718 1.5661947 0.52896611 -520.95634 0 692600 -520.95634 -520.95634 -1.3904352 -1.3600602 -1.9163889 -0.89485666 -520.95634 0 692700 -520.95634 -520.95634 -0.10464426 -0.18050979 -0.22503087 0.091607873 -520.95634 0 692800 -520.95634 -520.95634 -0.34891908 -0.42003126 -0.017900609 -0.60882537 -520.95634 0 692900 -520.95634 -520.95634 -0.24976326 -0.32501645 -0.0087543379 -0.41551899 -520.95634 0 693000 -520.95634 -520.95634 -0.064405348 0.088541356 -0.080956339 -0.20080106 -520.95634 0 693100 -520.95634 -520.95634 -0.064798353 0.0048070413 -0.12070861 -0.078493488 -520.95634 0 693200 -520.95634 -520.95634 -0.062511464 -0.066435897 -0.075061212 -0.046037284 -520.95634 0 693300 -520.95634 -520.95634 0.013928689 0.012734712 0.013192137 0.015859217 -520.95634 0 693400 -520.95634 -520.95634 -9.4584966e-05 -0.0002343429 1.4983183e-06 -5.0910315e-05 -520.95634 0 693431 -520.95634 -520.95634 5.5343092e-07 4.3811051e-06 -7.5477313e-06 4.826919e-06 -520.95634 0 Loop time of 1.35321 on 1 procs for 1274 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 = -520.9562401 -520.95634134 -520.95634134 Force two-norm initial, final = 0.271408 9.82053e-09 Force max component initial, final = 0.262989 5.64839e-09 Final line search alpha, max atom move = 1 5.64839e-09 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 86.36 Neigh | 0.028838 | 0.028838 | 0.028838 | 0.0 | 2.13 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 2.84 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.09 Other | | 0.1158 | | | 8.56 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 693431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693431 -520.95236 -520.95236 35.296485 274.87338 -283.62511 114.64119 -520.95236 0 693500 -520.95242 -520.95242 -0.35934341 -2.262359 2.4706666 -1.2863378 -520.95242 0 693600 -520.95242 -520.95242 0.15270221 -0.12585433 0.31434732 0.26961365 -520.95242 0 693700 -520.95242 -520.95242 0.050335104 0.051006618 0.16940518 -0.069406488 -520.95242 0 693800 -520.95242 -520.95242 0.1417821 0.18022862 0.089140739 0.15597693 -520.95242 0 693900 -520.95242 -520.95242 0.040462074 0.085092199 0.067522116 -0.031228092 -520.95242 0 694000 -520.95242 -520.95242 0.056017112 0.032919249 0.070322483 0.064809603 -520.95242 0 694008 -520.95242 -520.95242 -0.084636587 -0.096812487 -0.095152837 -0.061944438 -520.95242 0 Loop time of 0.592449 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.952362913 -520.952418117 -520.952418117 Force two-norm initial, final = 0.308272 0.000112475 Force max component initial, final = 0.212234 7.24397e-05 Final line search alpha, max atom move = 1 7.24397e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51988 | 0.51988 | 0.51988 | 0.0 | 87.75 Neigh | 0.0038588 | 0.0038588 | 0.0038588 | 0.0 | 0.65 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 2.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.09 Other | | 0.0516 | | | 8.71 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694008 -520.96013 -520.96013 94.24314 466.17484 -214.17621 30.730789 -520.96013 0 694100 -520.96018 -520.96018 -3.6151975 -11.68121 -3.4076636 4.2432805 -520.96018 0 694200 -520.96018 -520.96018 -0.16540647 0.86580222 -0.58270556 -0.77931606 -520.96018 0 694300 -520.96018 -520.96018 0.039597416 0.6921109 -0.34584793 -0.22747072 -520.96018 0 694400 -520.96018 -520.96018 -0.0030150916 -0.002137624 -0.0033560919 -0.003551559 -520.96018 0 694500 -520.96018 -520.96018 -9.5423791e-06 -8.1387095e-06 -9.8197252e-06 -1.0668703e-05 -520.96018 0 694600 -520.96018 -520.96018 -2.2123665e-09 1.0405191e-08 1.19319e-08 -2.8974191e-08 -520.96018 0 694606 -520.96018 -520.96018 -5.4747916e-08 -6.2980687e-08 -5.1508036e-08 -4.9755023e-08 -520.96018 0 Loop time of 0.61907 on 1 procs for 598 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 = -520.960130281 -520.960184389 -520.960184389 Force two-norm initial, final = 0.385238 7.67435e-11 Force max component initial, final = 0.348847 4.71238e-11 Final line search alpha, max atom move = 1 4.71238e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54463 | 0.54463 | 0.54463 | 0.0 | 87.98 Neigh | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.38 Comm | 0.01713 | 0.01713 | 0.01713 | 0.0 | 2.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05429 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694606 -520.97994 -520.97994 120.60509 619.3994 -115.69462 -141.88952 -520.97994 0 694700 -520.98016 -520.98016 1.411452 -2.7865736 11.475516 -4.4545859 -520.98016 0 694800 -520.98016 -520.98016 0.011237156 0.13190308 -0.082571861 -0.015619746 -520.98016 0 694894 -520.98016 -520.98016 -0.062528644 -0.063548354 -0.084742246 -0.039295332 -520.98016 0 Loop time of 0.432524 on 1 procs for 288 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 = -520.979942554 -520.980163858 -520.980163858 Force two-norm initial, final = 0.486431 8.6082e-05 Force max component initial, final = 0.463515 6.34197e-05 Final line search alpha, max atom move = 1 6.34197e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34499 | 0.34499 | 0.34499 | 0.0 | 79.76 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 5.65 Comm | 0.0096738 | 0.0096738 | 0.0096738 | 0.0 | 2.24 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.06 Other | | 0.05309 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 694894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694894 -521.01239 -521.01239 159.59662 782.31142 3.4586126 -306.98018 -521.01239 0 694900 -521.0127 -521.0127 -413.01076 78.176366 -584.99056 -732.21809 -521.0127 0 695000 -521.01293 -521.01293 5.2135005 0.18398328 6.8193084 8.6372099 -521.01293 0 695100 -521.01293 -521.01293 0.67721681 0.31377201 1.0299748 0.68790363 -521.01293 0 695200 -521.01293 -521.01293 0.19881646 -0.034149218 0.29994257 0.33065603 -521.01293 0 695300 -521.01293 -521.01293 0.0034994328 0.011578249 -0.0098104725 0.0087305223 -521.01293 0 695400 -521.01293 -521.01293 0.0060116716 -0.0013914079 -0.016765872 0.036192295 -521.01293 0 695500 -521.01293 -521.01293 0.05291412 0.057685607 0.063420536 0.037636218 -521.01293 0 695600 -521.01293 -521.01293 -0.028707578 -0.028860148 -0.027920052 -0.029342535 -521.01293 0 695700 -521.01293 -521.01293 0.00035758778 0.00041711045 0.00050800608 0.0001476468 -521.01293 0 695741 -521.01293 -521.01293 -1.5345541e-05 -2.2448869e-05 -1.2699009e-05 -1.0888744e-05 -521.01293 0 Loop time of 1.00671 on 1 procs for 847 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 = -521.012394545 -521.012930667 -521.012930667 Force two-norm initial, final = 0.634755 2.10679e-08 Force max component initial, final = 0.585419 1.67948e-08 Final line search alpha, max atom move = 1 1.67948e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88105 | 0.88105 | 0.88105 | 0.0 | 87.52 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.38 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 2.54 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.08 Other | | 0.07521 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 695741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695741 -521.05727 -521.05727 172.49311 869.28625 96.275956 -448.08287 -521.05727 0 695800 -521.05823 -521.05823 -2.6775314 -6.1193889 0.16819772 -2.0814032 -521.05823 0 695900 -521.05824 -521.05824 2.067227 3.1640181 2.0924421 0.94522097 -521.05824 0 696000 -521.05824 -521.05824 1.4052608 1.8774908 1.3294622 1.0088294 -521.05824 0 696100 -521.05824 -521.05824 0.086432594 0.09448951 0.069697611 0.09511066 -521.05824 0 696200 -521.05824 -521.05824 -0.0020850309 -0.020574001 -0.0098961783 0.024215087 -521.05824 0 696300 -521.05824 -521.05824 -0.0030670014 -0.0087376927 -0.0061758578 0.0057125464 -521.05824 0 696400 -521.05824 -521.05824 0.0016845073 -0.0062559567 -0.0024913373 0.013800816 -521.05824 0 696500 -521.05824 -521.05824 8.8967615e-07 -0.00023946573 -8.0827787e-05 0.00032296254 -521.05824 0 696594 -521.05824 -521.05824 2.1757364e-08 1.1091432e-07 2.7837944e-07 -3.2402167e-07 -521.05824 0 Loop time of 0.955427 on 1 procs for 853 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 = -521.057267423 -521.058242422 -521.058242422 Force two-norm initial, final = 0.745005 3.44306e-10 Force max component initial, final = 0.650487 2.42513e-10 Final line search alpha, max atom move = 1 2.42513e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82632 | 0.82632 | 0.82632 | 0.0 | 86.49 Neigh | 0.013027 | 0.013027 | 0.013027 | 0.0 | 1.36 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 2.57 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.08 Other | | 0.09052 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 696594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696594 -521.11241 -521.11241 98.121699 770.24366 121.13387 -597.01243 -521.11241 0 696600 -521.11363 -521.11363 106.11404 321.81377 175.2787 -178.75034 -521.11363 0 696700 -521.11405 -521.11405 -1.3677044 -1.8935488 -1.7160812 -0.49348302 -521.11405 0 696800 -521.11405 -521.11405 -0.053245408 0.4319214 0.41903664 -1.0106943 -521.11405 0 696900 -521.11405 -521.11405 5.5655953e-05 0.00660314 -0.0024769549 -0.0039592172 -521.11405 0 697000 -521.11405 -521.11405 -2.2762587e-07 -2.2218744e-07 -2.3421411e-07 -2.2647605e-07 -521.11405 0 697039 -521.11405 -521.11405 -3.6162291e-10 -1.3581917e-08 1.1411601e-10 1.2382932e-08 -521.11405 0 Loop time of 0.572674 on 1 procs for 445 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 = -521.112408416 -521.114049931 -521.114049931 Force two-norm initial, final = 0.752097 1.77903e-11 Force max component initial, final = 0.576351 1.016e-11 Final line search alpha, max atom move = 1 1.016e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46363 | 0.46363 | 0.46363 | 0.0 | 80.96 Neigh | 0.040893 | 0.040893 | 0.040893 | 0.0 | 7.14 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 4.86 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.08 Other | | 0.03977 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 697039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697039 -521.17391 -521.17391 -74.97718 479.48722 77.497122 -781.91588 -521.17391 0 697100 -521.17655 -521.17655 -9.5784247 -11.140097 -7.8641887 -9.7309887 -521.17655 0 697200 -521.1766 -521.1766 -1.4424247 0.14474209 -3.1615213 -1.310495 -521.1766 0 697300 -521.1766 -521.1766 -1.1473002 0.11301254 -2.8915973 -0.6633158 -521.1766 0 697400 -521.1766 -521.1766 -0.20334085 0.054734983 -0.49447929 -0.17027823 -521.1766 0 697500 -521.1766 -521.1766 0.17384849 0.21501096 0.17793831 0.1285962 -521.1766 0 697600 -521.1766 -521.1766 6.882873e-05 6.5288363e-05 7.1194568e-05 7.0003258e-05 -521.1766 0 697700 -521.1766 -521.1766 8.0590583e-09 7.9687547e-09 6.7814032e-09 9.427017e-09 -521.1766 0 697705 -521.1766 -521.1766 -3.0125215e-09 -4.2974305e-10 7.3745139e-10 -9.345273e-09 -521.1766 0 Loop time of 1.11085 on 1 procs for 666 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 = -521.173911456 -521.176597551 -521.176597551 Force two-norm initial, final = 0.719551 7.7684e-12 Force max component initial, final = 0.585043 6.99342e-12 Final line search alpha, max atom move = 1 6.99342e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96 | 0.96 | 0.96 | 0.0 | 86.42 Neigh | 0.031805 | 0.031805 | 0.031805 | 0.0 | 2.86 Comm | 0.039161 | 0.039161 | 0.039161 | 0.0 | 3.53 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.07 Other | | 0.079 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 697705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697705 -521.23752 -521.23752 -302.88401 102.2513 -3.0809171 -1007.8224 -521.23752 0 697800 -521.24166 -521.24166 15.707706 23.995653 47.153134 -24.025668 -521.24166 0 697900 -521.24167 -521.24167 -8.2800427 -7.3115064 -0.55817908 -16.970443 -521.24167 0 698000 -521.24167 -521.24167 -0.39009436 0.43889171 -0.78700379 -0.822171 -521.24167 0 698100 -521.24167 -521.24167 -0.50581713 -0.62633087 -0.0063929091 -0.88472761 -521.24167 0 698195 -521.24167 -521.24167 0.12717625 0.085445546 0.13751769 0.15856551 -521.24167 0 Loop time of 0.590964 on 1 procs for 490 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 = -521.237521484 -521.241671055 -521.241671055 Force two-norm initial, final = 0.800552 0.000209765 Force max component initial, final = 0.753972 0.00011864 Final line search alpha, max atom move = 1 0.00011864 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49225 | 0.49225 | 0.49225 | 0.0 | 83.30 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 5.55 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.08 Other | | 0.04817 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 698195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698195 -521.3001 -521.3001 -516.65479 -217.56633 -87.070939 -1245.3271 -521.3001 0 698200 -521.30266 -521.30266 -137.6208 -1328.6912 -1286.1544 2201.9832 -521.30266 0 698300 -521.3058 -521.3058 17.601998 86.576131 -8.1446316 -25.625505 -521.3058 0 698400 -521.30591 -521.30591 -1.3119943 -1.3402004 -1.3586716 -1.2371109 -521.30591 0 698500 -521.30592 -521.30592 -1.8763543 -2.565275 -2.2337261 -0.83006169 -521.30592 0 698600 -521.30592 -521.30592 -0.0023863345 -0.0010080666 -0.002197045 -0.0039538919 -521.30592 0 698700 -521.30592 -521.30592 -0.00047285767 -0.00045953728 -0.00040305786 -0.00055597788 -521.30592 0 698800 -521.30592 -521.30592 -3.8634652e-07 3.8183918e-06 1.0984219e-06 -6.0758533e-06 -521.30592 0 698900 -521.30592 -521.30592 -3.7229869e-07 -3.2022446e-07 -3.650146e-07 -4.31657e-07 -521.30592 0 698981 -521.30592 -521.30592 5.9073249e-09 9.8313013e-09 4.8735979e-09 3.0170755e-09 -521.30592 0 Loop time of 0.984165 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 = -521.300098612 -521.305916873 -521.305916873 Force two-norm initial, final = 0.99456 1.03984e-11 Force max component initial, final = 0.931464 7.35118e-12 Final line search alpha, max atom move = 1 7.35118e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80172 | 0.80172 | 0.80172 | 0.0 | 81.46 Neigh | 0.066787 | 0.066787 | 0.066787 | 0.0 | 6.79 Comm | 0.030253 | 0.030253 | 0.030253 | 0.0 | 3.07 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.08438 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 120 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 : 698981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698981 -521.36008 -521.36008 -660.44176 -372.51073 -161.11308 -1447.7015 -521.36008 0 699000 -521.36612 -521.36612 -77.235998 -193.53269 18.79264 -56.967942 -521.36612 0 699100 -521.36729 -521.36729 -19.680101 -29.570415 25.073472 -54.54336 -521.36729 0 699200 -521.36734 -521.36734 -2.8106343 -10.295878 8.7490718 -6.8850965 -521.36734 0 699300 -521.36734 -521.36734 -0.51874587 0.054886724 -0.70813161 -0.90299272 -521.36734 0 699400 -521.36734 -521.36734 0.10416466 0.30703857 0.40498611 -0.39953071 -521.36734 0 699500 -521.36734 -521.36734 -0.067122154 -0.34410879 -0.020486672 0.163229 -521.36734 0 699600 -521.36734 -521.36734 0.02913864 0.16943449 0.16601879 -0.24803736 -521.36734 0 699671 -521.36734 -521.36734 0.047138166 0.081741008 -0.0025540542 0.062227545 -521.36734 0 Loop time of 0.879646 on 1 procs for 690 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 = -521.360082226 -521.367340002 -521.367340002 Force two-norm initial, final = 1.17211 8.66081e-05 Force max component initial, final = 1.08254 6.11018e-05 Final line search alpha, max atom move = 1 6.11018e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71407 | 0.71407 | 0.71407 | 0.0 | 81.18 Neigh | 0.057108 | 0.057108 | 0.057108 | 0.0 | 6.49 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 2.88 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.08 Other | | 0.0823 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 107 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 : 699671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699671 -521.41704 -521.41704 -710.20474 -323.22091 -221.73799 -1585.6553 -521.41704 0 699700 -521.42422 -521.42422 53.255372 258.0392 -51.513347 -46.759739 -521.42422 0 699800 -521.42507 -521.42507 7.8971512 65.724766 -68.595337 26.562024 -521.42507 0 699900 -521.42512 -521.42512 9.210871 4.2169983 19.290599 4.1250155 -521.42512 0 700000 -521.42512 -521.42512 -0.0093255504 0.89926157 -1.1170058 0.18976753 -521.42512 0 700100 -521.42512 -521.42512 -0.64099028 -0.19624953 -0.6374481 -1.0892732 -521.42512 0 700200 -521.42512 -521.42512 0.31053749 0.26106399 0.31909985 0.35144864 -521.42512 0 700300 -521.42512 -521.42512 -0.00080365219 -0.0013180391 -0.0017504222 0.0006575047 -521.42512 0 700400 -521.42512 -521.42512 0.00016604247 -3.3880083e-05 0.00025699826 0.00027500922 -521.42512 0 700500 -521.42512 -521.42512 1.3874254e-07 -4.0641418e-08 1.7075137e-07 2.8611766e-07 -521.42512 0 700549 -521.42512 -521.42512 1.5547553e-09 -7.4464071e-08 7.2351162e-08 6.7771744e-09 -521.42512 0 Loop time of 1.08272 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 = -521.41704393 -521.425124216 -521.425124216 Force two-norm initial, final = 1.26847 1.24473e-10 Force max component initial, final = 1.18532 5.56421e-11 Final line search alpha, max atom move = 1 5.56421e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89776 | 0.89776 | 0.89776 | 0.0 | 82.92 Neigh | 0.059274 | 0.059274 | 0.059274 | 0.0 | 5.47 Comm | 0.032131 | 0.032131 | 0.032131 | 0.0 | 2.97 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.09246 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700549 -521.47162 -521.47162 -757.68672 -255.40065 -278.29392 -1739.3656 -521.47162 0 700600 -521.47999 -521.47999 -16.583883 19.669916 -18.96036 -50.461206 -521.47999 0 700700 -521.4803 -521.4803 2.8903978 3.7480785 3.0343626 1.8887524 -521.4803 0 700800 -521.4803 -521.4803 -0.053402008 -0.265279 -0.066299871 0.17137285 -521.4803 0 700900 -521.4803 -521.4803 -0.10023933 -0.12962762 -0.10423092 -0.066859466 -521.4803 0 701000 -521.4803 -521.4803 -0.012904097 -0.012621467 -0.015032043 -0.011058783 -521.4803 0 701017 -521.4803 -521.4803 0.00037701452 0.00051594322 0.00017703668 0.00043806365 -521.4803 0 Loop time of 0.623579 on 1 procs for 468 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 = -521.471618025 -521.480301614 -521.480301614 Force two-norm initial, final = 1.37415 7.9919e-07 Force max component initial, final = 1.29979 3.85384e-07 Final line search alpha, max atom move = 1 3.85384e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50685 | 0.50685 | 0.50685 | 0.0 | 81.28 Neigh | 0.04676 | 0.04676 | 0.04676 | 0.0 | 7.50 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05094 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701017 -521.52781 -521.52781 -983.82091 -582.0536 -343.04016 -2026.369 -521.52781 0 701100 -521.53768 -521.53768 -70.360152 -118.37701 51.983243 -144.68669 -521.53768 0 701200 -521.53783 -521.53783 0.0090579818 -1.1647283 0.42359533 0.76830688 -521.53783 0 701300 -521.53784 -521.53784 -4.5977171 -9.2348603 1.2491265 -5.8074174 -521.53784 0 701400 -521.53784 -521.53784 5.1331329 9.3882536 6.7440918 -0.73294683 -521.53784 0 701500 -521.53784 -521.53784 0.0030278491 -0.0056890048 -0.00036599601 0.015138548 -521.53784 0 701600 -521.53784 -521.53784 6.5521868e-06 6.412916e-06 7.2065579e-06 6.0370867e-06 -521.53784 0 701647 -521.53784 -521.53784 -7.2014126e-08 -9.7656669e-08 -6.9538695e-08 -4.8847013e-08 -521.53784 0 Loop time of 0.797207 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.527811774 -521.537837971 -521.537837971 Force two-norm initial, final = 1.6344 1.16541e-10 Force max component initial, final = 1.51373 7.29193e-11 Final line search alpha, max atom move = 1 7.29193e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64187 | 0.64187 | 0.64187 | 0.0 | 80.52 Neigh | 0.063669 | 0.063669 | 0.063669 | 0.0 | 7.99 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.06637 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 701647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701647 -521.59427 -521.59427 -1357.3626 -1350.2514 -401.18999 -2320.6466 -521.59427 0 701700 -521.60496 -521.60496 -2.2651664 -33.105395 54.207566 -27.89767 -521.60496 0 701800 -521.6055 -521.6055 -0.9324127 -1.2545422 -0.44437664 -1.0983192 -521.6055 0 701900 -521.6055 -521.6055 -3.4713388 -2.178088 -2.9395408 -5.2963876 -521.6055 0 702000 -521.6055 -521.6055 0.20570062 -0.64276173 0.5633943 0.69646928 -521.6055 0 702100 -521.6055 -521.6055 0.00078431471 0.00092413621 0.00056700756 0.00086180037 -521.6055 0 702200 -521.6055 -521.6055 9.8382403e-06 1.3001489e-05 -3.3119641e-06 1.9825196e-05 -521.6055 0 702300 -521.6055 -521.6055 -5.1144831e-08 -5.7649552e-08 -3.9865937e-08 -5.5919002e-08 -521.6055 0 702343 -521.6055 -521.6055 6.5356684e-09 5.8294292e-09 5.2557829e-09 8.521793e-09 -521.6055 0 Loop time of 0.863814 on 1 procs for 696 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 = -521.59426831 -521.60550342 -521.60550342 Force two-norm initial, final = 2.05979 1.64321e-11 Force max component initial, final = 1.7328 6.36352e-12 Final line search alpha, max atom move = 1 6.36352e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70742 | 0.70742 | 0.70742 | 0.0 | 81.89 Neigh | 0.057122 | 0.057122 | 0.057122 | 0.0 | 6.61 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 3.02 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.07231 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702343 -521.67309 -521.67309 -1448.5538 -1783.0531 -387.41467 -2175.1935 -521.67309 0 702400 -521.68173 -521.68173 -228.20698 -412.2042 -137.12381 -135.29295 -521.68173 0 702500 -521.68187 -521.68187 8.0155783 2.5027857 8.7036575 12.840292 -521.68187 0 702600 -521.68188 -521.68188 -2.6303963 -2.7727977 -0.38062657 -4.7377645 -521.68188 0 702700 -521.68188 -521.68188 -0.10198038 -1.733174 0.6071998 0.82003309 -521.68188 0 702800 -521.68188 -521.68188 0.0077262972 0.0068410999 0.0056583663 0.010679425 -521.68188 0 702900 -521.68188 -521.68188 -0.0087153665 -0.024446949 0.0044163069 -0.0061154577 -521.68188 0 703000 -521.68188 -521.68188 1.1705248e-05 0.0013921928 -0.00043813916 -0.00091893785 -521.68188 0 703093 -521.68188 -521.68188 -6.9178383e-07 1.4196797e-06 3.698784e-08 -3.532019e-06 -521.68188 0 Loop time of 0.923242 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 = -521.673090509 -521.681883118 -521.681883118 Force two-norm initial, final = 2.14481 5.11127e-09 Force max component initial, final = 1.62332 2.63587e-09 Final line search alpha, max atom move = 1 2.63587e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76624 | 0.76624 | 0.76624 | 0.0 | 82.99 Neigh | 0.049944 | 0.049944 | 0.049944 | 0.0 | 5.41 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 3.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.07831 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 92 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 : 703093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703093 -521.74341 -521.74341 -954.02958 -1229.7532 -251.29857 -1381.037 -521.74341 0 703100 -521.74577 -521.74577 -128.44213 -131.39411 -132.53158 -121.40072 -521.74577 0 703200 -521.74685 -521.74685 -0.41333356 0.14755042 0.08767958 -1.4752307 -521.74685 0 703300 -521.74686 -521.74686 5.4765789 2.2368104 8.1853708 6.0075555 -521.74686 0 703400 -521.74686 -521.74686 0.033834464 0.034953793 -0.038247557 0.10479716 -521.74686 0 703500 -521.74686 -521.74686 1.4509429e-05 0.00028106128 8.996226e-05 -0.00032749525 -521.74686 0 703600 -521.74686 -521.74686 3.4666834e-08 2.6329421e-08 4.2178504e-08 3.5492577e-08 -521.74686 0 703612 -521.74686 -521.74686 -2.5884884e-08 -4.5063653e-08 -2.0539373e-09 -3.0537061e-08 -521.74686 0 Loop time of 0.665992 on 1 procs for 519 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 = -521.7434133 -521.746862237 -521.746862237 Force two-norm initial, final = 1.40942 5.42427e-11 Force max component initial, final = 1.03015 3.36111e-11 Final line search alpha, max atom move = 1 3.36111e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54288 | 0.54288 | 0.54288 | 0.0 | 81.51 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 5.48 Comm | 0.019582 | 0.019582 | 0.019582 | 0.0 | 2.94 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.06637 | | | 9.97 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: 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 = 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 : 703612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703612 -521.77499 -521.77499 -221.30826 -254.82033 -42.704224 -366.40022 -521.77499 0 703700 -521.77537 -521.77537 -2.3499396 -3.3292401 -2.1258925 -1.5946863 -521.77537 0 703800 -521.77538 -521.77538 -0.51332609 -1.5719584 -0.27162641 0.30360653 -521.77538 0 703900 -521.77538 -521.77538 0.042879345 0.033035409 0.055133027 0.040469598 -521.77538 0 704000 -521.77538 -521.77538 0.040989956 0.039576397 0.038454291 0.04493918 -521.77538 0 704100 -521.77538 -521.77538 3.0634962e-08 2.6149358e-08 3.0452201e-08 3.5303328e-08 -521.77538 0 704200 -521.77538 -521.77538 9.3765532e-09 1.7726254e-08 -2.9542943e-09 1.33577e-08 -521.77538 0 704242 -521.77538 -521.77538 -6.0127548e-09 8.7298943e-09 -2.8792301e-08 2.0241426e-09 -521.77538 0 Loop time of 0.748781 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.77498627 -521.775381485 -521.775381485 Force two-norm initial, final = 0.343002 2.54321e-11 Force max component initial, final = 0.273232 2.14688e-11 Final line search alpha, max atom move = 1 2.14688e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63392 | 0.63392 | 0.63392 | 0.0 | 84.66 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 3.55 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 2.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.06579 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 704242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704242 -521.75689 -521.75689 333.6083 369.32433 176.79794 454.70264 -521.75689 0 704300 -521.75733 -521.75733 5.9393598 -16.981976 26.479858 8.3201976 -521.75733 0 704400 -521.75734 -521.75734 1.3660893 1.1336416 1.1750512 1.7895751 -521.75734 0 704500 -521.75735 -521.75735 3.1648103 4.8242353 2.8799594 1.7902361 -521.75735 0 704600 -521.75735 -521.75735 0.0069094123 0.0012441921 0.015010932 0.0044731125 -521.75735 0 704700 -521.75735 -521.75735 -2.2002472e-08 -1.8991747e-08 2.0864285e-08 -6.7879954e-08 -521.75735 0 704724 -521.75735 -521.75735 2.9389915e-08 2.3724871e-08 4.0462875e-08 2.3982e-08 -521.75735 0 Loop time of 0.59558 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.756892321 -521.757347009 -521.757347009 Force two-norm initial, final = 0.464292 4.60071e-11 Force max component initial, final = 0.339061 3.01756e-11 Final line search alpha, max atom move = 1 3.01756e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50393 | 0.50393 | 0.50393 | 0.0 | 84.61 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.45 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.88 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.05325 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 704724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704724 -521.69836 -521.69836 678.44896 593.43533 397.98469 1043.9269 -521.69836 0 704800 -521.70026 -521.70026 -54.935661 -75.483148 -19.134438 -70.189399 -521.70026 0 704900 -521.70027 -521.70027 -0.72282312 3.2882293 1.2443237 -6.7010223 -521.70027 0 705000 -521.70027 -521.70027 -0.013095085 -0.0068355172 -0.026202776 -0.0062469635 -521.70027 0 705100 -521.70027 -521.70027 -0.002348613 -0.0032072043 -0.0030115819 -0.00082705283 -521.70027 0 705200 -521.70027 -521.70027 5.2528342e-07 4.4910702e-07 5.0918172e-07 6.1756152e-07 -521.70027 0 705256 -521.70027 -521.70027 -3.0963115e-08 2.8742262e-07 -6.1949019e-07 2.3917823e-07 -521.70027 0 Loop time of 0.687474 on 1 procs for 532 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 = -521.698364206 -521.70026645 -521.70026645 Force two-norm initial, final = 0.958849 5.44459e-10 Force max component initial, final = 0.778501 4.62093e-10 Final line search alpha, max atom move = 1 4.62093e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54864 | 0.54864 | 0.54864 | 0.0 | 79.81 Neigh | 0.060762 | 0.060762 | 0.060762 | 0.0 | 8.84 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 3.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.09 Other | | 0.05665 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 705256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705256 -521.61794 -521.61794 920.48718 692.94767 602.23945 1466.2744 -521.61794 0 705300 -521.62155 -521.62155 9.7761919 -3.8037057 18.041491 15.09079 -521.62155 0 705400 -521.62164 -521.62164 -18.533365 5.1885635 -38.617134 -22.171524 -521.62164 0 705500 -521.62164 -521.62164 0.12965974 0.18969772 0.38979196 -0.19051047 -521.62164 0 705600 -521.62164 -521.62164 0.1040454 0.71402467 -0.12244763 -0.27944083 -521.62164 0 705700 -521.62164 -521.62164 -7.2647493e-05 0.00010621606 0.00038672133 -0.00071087988 -521.62164 0 705800 -521.62164 -521.62164 -1.0300209e-06 7.1284364e-06 1.0970511e-05 -2.118901e-05 -521.62164 0 705891 -521.62164 -521.62164 1.4148958e-08 -8.1008425e-09 -2.3163915e-08 7.371163e-08 -521.62164 0 Loop time of 0.923063 on 1 procs for 635 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 = -521.617935506 -521.621644871 -521.621644871 Force two-norm initial, final = 1.3099 5.96648e-11 Force max component initial, final = 1.09369 5.49805e-11 Final line search alpha, max atom move = 1 5.49805e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77822 | 0.77822 | 0.77822 | 0.0 | 84.31 Neigh | 0.0442 | 0.0442 | 0.0442 | 0.0 | 4.79 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 2.48 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.077 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705891 -521.53555 -521.53555 1069.518 775.59575 738.03113 1694.9272 -521.53555 0 705900 -521.53867 -521.53867 -118.47869 -112.71608 -113.30296 -129.41702 -521.53867 0 706000 -521.54058 -521.54058 -29.518702 -24.753739 -24.21915 -39.583216 -521.54058 0 706100 -521.54059 -521.54059 -1.0145055 -1.9916077 -2.3396062 1.2876973 -521.54059 0 706200 -521.54059 -521.54059 0.22613708 0.3026576 0.34977849 0.025975158 -521.54059 0 706300 -521.54059 -521.54059 -7.1622086e-07 5.7006615e-05 0.00031494485 -0.00037410013 -521.54059 0 706400 -521.54059 -521.54059 -2.2281637e-08 -4.1331375e-08 -3.2028444e-08 6.5149076e-09 -521.54059 0 706450 -521.54059 -521.54059 5.0983163e-08 1.3803001e-07 -2.4404793e-09 1.7359958e-08 -521.54059 0 Loop time of 0.716526 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.535554324 -521.540586175 -521.540586175 Force two-norm initial, final = 1.51569 1.25852e-10 Force max component initial, final = 1.26464 1.03028e-10 Final line search alpha, max atom move = 1 1.03028e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58316 | 0.58316 | 0.58316 | 0.0 | 81.39 Neigh | 0.049901 | 0.049901 | 0.049901 | 0.0 | 6.96 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.06049 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 96 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 : 706450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706450 -521.46547 -521.46547 1043.5995 752.20105 741.40423 1637.1931 -521.46547 0 706500 -521.47003 -521.47003 -6.4080166 10.73833 -21.771022 -8.1913588 -521.47003 0 706600 -521.47031 -521.47031 23.386393 31.925897 14.873703 23.359579 -521.47031 0 706700 -521.47031 -521.47031 -0.37268455 -0.38413977 -0.25591617 -0.47799772 -521.47031 0 706800 -521.47031 -521.47031 -0.0044953402 -0.014945372 0.0042953159 -0.0028359652 -521.47031 0 706879 -521.47031 -521.47031 -4.1168165e-08 2.9894108e-07 -6.6515979e-07 2.4271421e-07 -521.47031 0 Loop time of 0.522657 on 1 procs for 429 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 = -521.465472891 -521.470311078 -521.470311078 Force two-norm initial, final = 1.47181 6.76527e-10 Force max component initial, final = 1.22206 4.96722e-10 Final line search alpha, max atom move = 1 4.96722e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43296 | 0.43296 | 0.43296 | 0.0 | 82.84 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 5.61 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 2.98 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04427 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706879 -521.41131 -521.41131 815.68008 542.42883 610.93149 1293.6799 -521.41131 0 706900 -521.41403 -521.41403 55.594623 -69.727539 -29.563598 266.07501 -521.41403 0 707000 -521.41446 -521.41446 -0.0060937642 2.4780054 -4.3274151 1.8311285 -521.41446 0 707100 -521.41447 -521.41447 -0.33326235 -0.084287517 -0.60163905 -0.31386048 -521.41447 0 707200 -521.41447 -521.41447 -0.11570097 -0.076638966 -0.21884975 -0.051614207 -521.41447 0 707300 -521.41447 -521.41447 -0.0079131177 -0.0089067975 -0.0067033671 -0.0081291886 -521.41447 0 707400 -521.41447 -521.41447 3.6325293e-06 3.6391445e-06 3.4628049e-06 3.7956386e-06 -521.41447 0 707495 -521.41447 -521.41447 -2.7291528e-08 -7.6795556e-08 1.070795e-08 -1.5786978e-08 -521.41447 0 Loop time of 0.7906 on 1 procs for 616 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 = -521.411312864 -521.414471694 -521.414471694 Force two-norm initial, final = 1.15607 6.32757e-11 Force max component initial, final = 0.966068 5.73678e-11 Final line search alpha, max atom move = 1 5.73678e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64349 | 0.64349 | 0.64349 | 0.0 | 81.39 Neigh | 0.054432 | 0.054432 | 0.054432 | 0.0 | 6.88 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 3.03 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.06792 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 707495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707495 -521.36888 -521.36888 502.01488 235.52078 442.1408 828.38306 -521.36888 0 707500 -521.36911 -521.36911 748.1237 184.8956 683.13425 1376.3412 -521.36911 0 707600 -521.37025 -521.37025 33.219544 29.947299 19.926709 49.784623 -521.37025 0 707700 -521.37025 -521.37025 -1.7160885 -1.1960132 -1.8700326 -2.0822199 -521.37025 0 707800 -521.37025 -521.37025 -0.85655366 -0.14994329 -1.3221807 -1.097537 -521.37025 0 707900 -521.37025 -521.37025 1.9177912 2.9207789 0.95928356 1.8733111 -521.37025 0 708000 -521.37025 -521.37025 -0.12131681 -0.67804959 0.077299091 0.23680007 -521.37025 0 708100 -521.37025 -521.37025 -0.16739104 -0.81880757 0.016771625 0.29986281 -521.37025 0 708200 -521.37025 -521.37025 -0.27830494 -1.1874909 0.35253383 4.2253102e-05 -521.37025 0 708300 -521.37025 -521.37025 0.42858892 0.78749295 0.07862059 0.4196532 -521.37025 0 708400 -521.37025 -521.37025 0.16130002 0.095904356 0.17916326 0.20883244 -521.37025 0 708500 -521.37025 -521.37025 0.12066295 0.26144893 -0.0014237979 0.10196373 -521.37025 0 708513 -521.37025 -521.37025 -0.075505268 -0.11857354 -0.056663467 -0.051278793 -521.37025 0 Loop time of 1.20387 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.368884813 -521.37025269 -521.37025269 Force two-norm initial, final = 0.731909 0.000187099 Force max component initial, final = 0.61882 8.86003e-05 Final line search alpha, max atom move = 1 8.86003e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 85.76 Neigh | 0.02941 | 0.02941 | 0.02941 | 0.0 | 2.44 Comm | 0.034168 | 0.034168 | 0.034168 | 0.0 | 2.84 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.09 Other | | 0.1066 | | | 8.85 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: 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 = 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 : 708513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708513 -521.33369 -521.33369 240.14319 -20.677456 314.61024 426.49679 -521.33369 0 708600 -521.33406 -521.33406 -25.145549 -27.12112 -26.216597 -22.09893 -521.33406 0 708700 -521.33406 -521.33406 -0.63700584 -0.87683372 -0.16651722 -0.86766658 -521.33406 0 708800 -521.33406 -521.33406 -0.72233391 0.046669683 -1.551783 -0.66188845 -521.33406 0 708900 -521.33406 -521.33406 0.66340514 0.72061244 0.65861742 0.61098555 -521.33406 0 709000 -521.33406 -521.33406 0.092462907 -0.0099667152 0.0033366572 0.28401878 -521.33406 0 709100 -521.33406 -521.33406 0.31537517 0.26288653 0.25530214 0.42793685 -521.33406 0 709200 -521.33406 -521.33406 0.17313769 0.53461934 -0.16365921 0.14845294 -521.33406 0 709300 -521.33406 -521.33406 0.00097738597 -0.088233234 -0.016016332 0.10718172 -521.33406 0 709400 -521.33406 -521.33406 0.0094657797 0.065635127 0.018599833 -0.055837621 -521.33406 0 709500 -521.33406 -521.33406 -0.015131058 -0.021753476 -0.012239487 -0.011400211 -521.33406 0 709528 -521.33406 -521.33406 0.042959625 0.030895005 0.046229681 0.051754187 -521.33406 0 Loop time of 1.23226 on 1 procs for 1015 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 = -521.333694469 -521.334062889 -521.334062889 Force two-norm initial, final = 0.400176 5.74563e-05 Force max component initial, final = 0.318674 3.86697e-05 Final line search alpha, max atom move = 1 3.86697e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 85.41 Neigh | 0.034146 | 0.034146 | 0.034146 | 0.0 | 2.77 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 2.85 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.09 Other | | 0.1092 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 709528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709528 -521.30427 -521.30427 79.197527 -161.65462 223.73212 175.51508 -521.30427 0 709600 -521.30432 -521.30432 17.176827 12.749767 20.093963 18.68675 -521.30432 0 709700 -521.30433 -521.30433 -0.47906958 -0.86467534 -0.21661924 -0.35591416 -521.30433 0 709800 -521.30433 -521.30433 -0.15460102 -0.24807313 -0.24989275 0.034162833 -521.30433 0 709900 -521.30433 -521.30433 0.0066663024 0.028788933 0.015322581 -0.024112607 -521.30433 0 710000 -521.30433 -521.30433 0.0011502947 -0.0076264865 0.0044388829 0.0066384877 -521.30433 0 710100 -521.30433 -521.30433 9.2235163e-07 -9.2685582e-06 1.2581803e-05 -5.4619013e-07 -521.30433 0 710178 -521.30433 -521.30433 1.8510259e-07 1.7460335e-07 1.7786549e-07 2.0283893e-07 -521.30433 0 Loop time of 0.771171 on 1 procs for 650 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 = -521.304274821 -521.30432639 -521.30432639 Force two-norm initial, final = 0.245042 2.4264e-10 Force max component initial, final = 0.167189 1.51573e-10 Final line search alpha, max atom move = 1 1.51573e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67321 | 0.67321 | 0.67321 | 0.0 | 87.30 Neigh | 0.0055943 | 0.0055943 | 0.0055943 | 0.0 | 0.73 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 2.76 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.07021 | | | 9.10 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 = 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 : 710178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710178 -521.28201 -521.28201 20.757327 -171.61136 140.61935 93.263983 -521.28201 0 710200 -521.28207 -521.28207 -5.2116886 -7.7312496 -8.7384769 0.83466062 -521.28207 0 710300 -521.28207 -521.28207 -0.72827557 -0.3833302 -1.0954602 -0.70603633 -521.28207 0 710400 -521.28207 -521.28207 -0.076282902 -0.076125334 -0.084191742 -0.068531631 -521.28207 0 710500 -521.28207 -521.28207 0.010729142 0.10284232 -0.037825177 -0.032829719 -521.28207 0 710600 -521.28207 -521.28207 0.00076685691 0.00047053808 0.00077357502 0.0010564577 -521.28207 0 710700 -521.28207 -521.28207 9.9358445e-05 0.00036207056 0.0017404707 -0.0018044659 -521.28207 0 710800 -521.28207 -521.28207 0.00013231009 0.00020795505 6.4753168e-05 0.00012422204 -521.28207 0 710874 -521.28207 -521.28207 5.072563e-07 -7.7826658e-07 3.8368169e-07 1.9163538e-06 -521.28207 0 Loop time of 0.815815 on 1 procs for 696 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 = -521.282013459 -521.282068086 -521.282068086 Force two-norm initial, final = 0.182793 1.08321e-08 Force max component initial, final = 0.128245 2.49926e-09 Final line search alpha, max atom move = 1 2.49926e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71826 | 0.71826 | 0.71826 | 0.0 | 88.04 Neigh | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 0.37 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.67 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.07185 | | | 8.81 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 = 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 : 710874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710874 -521.2699 -521.2699 28.28655 -89.10355 36.322304 137.6409 -521.2699 0 710900 -521.27006 -521.27006 -4.8958454 -3.1544261 -8.5920655 -2.9410446 -521.27006 0 711000 -521.27006 -521.27006 -0.70115652 0.94193576 -0.92635306 -2.1190523 -521.27006 0 711100 -521.27006 -521.27006 0.16388833 0.38763147 0.051726416 0.052307101 -521.27006 0 711200 -521.27006 -521.27006 0.16354526 0.26159107 -0.12355353 0.35259825 -521.27006 0 711300 -521.27006 -521.27006 -0.00034078409 0.0063198679 -0.004154753 -0.0031874672 -521.27006 0 711400 -521.27006 -521.27006 -1.994068e-05 -2.203254e-05 -4.225585e-05 4.4663517e-06 -521.27006 0 711500 -521.27006 -521.27006 -1.2923861e-07 -2.847966e-07 -3.1107238e-07 2.0815314e-07 -521.27006 0 711555 -521.27006 -521.27006 -6.9023412e-09 -8.7025541e-09 -7.2228025e-09 -4.7816668e-09 -521.27006 0 Loop time of 0.756758 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269900054 -521.270060812 -521.270060812 Force two-norm initial, final = 0.138511 1.23816e-11 Force max component initial, final = 0.102859 6.50364e-12 Final line search alpha, max atom move = 1 6.50364e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65488 | 0.65488 | 0.65488 | 0.0 | 86.54 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.69 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 2.84 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.06678 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 711555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711555 -521.27075 -521.27075 39.378971 2.4055009 -93.99787 209.72928 -521.27075 0 711600 -521.27105 -521.27105 -1.6402814 -0.9913873 -1.5101376 -2.4193194 -521.27105 0 711700 -521.27105 -521.27105 -0.46140404 -0.34354772 -0.50604922 -0.53461517 -521.27105 0 711800 -521.27105 -521.27105 0.22608719 0.18164799 0.2725478 0.22406576 -521.27105 0 711900 -521.27105 -521.27105 -0.0088646235 -0.22391685 0.1629189 0.034404082 -521.27105 0 712000 -521.27105 -521.27105 -0.0012615565 0.0020064243 -0.010261935 0.0044708409 -521.27105 0 712100 -521.27105 -521.27105 -2.595983e-05 -2.9585214e-05 -2.2291171e-05 -2.6003104e-05 -521.27105 0 712200 -521.27105 -521.27105 4.7481032e-08 4.4979194e-08 4.9744386e-08 4.7719516e-08 -521.27105 0 712212 -521.27105 -521.27105 4.3606232e-08 5.5406939e-08 7.5430996e-08 -1.923964e-11 -521.27105 0 Loop time of 0.849461 on 1 procs for 657 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 = -521.270748526 -521.271049687 -521.271049687 Force two-norm initial, final = 0.189865 8.27321e-11 Force max component initial, final = 0.156729 5.63706e-11 Final line search alpha, max atom move = 1 5.63706e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74357 | 0.74357 | 0.74357 | 0.0 | 87.53 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 1.47 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 2.61 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.07032 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 712212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712212 -521.28497 -521.28497 10.468489 28.647034 -210.97928 213.73771 -521.28497 0 712300 -521.28542 -521.28542 0.04303828 0.65562701 -0.85776319 0.33125102 -521.28542 0 712400 -521.28542 -521.28542 -0.0012889393 -0.00029417082 -0.0023168612 -0.0012557858 -521.28542 0 712500 -521.28542 -521.28542 -2.0943569e-07 -5.2159636e-06 3.7463439e-06 8.4131259e-07 -521.28542 0 712592 -521.28542 -521.28542 1.1541701e-07 4.8199243e-08 1.174693e-07 1.8058248e-07 -521.28542 0 Loop time of 0.423365 on 1 procs for 380 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 = -521.284969875 -521.285418812 -521.285418812 Force two-norm initial, final = 0.245651 1.66625e-10 Force max component initial, final = 0.159722 1.34934e-10 Final line search alpha, max atom move = 1 1.34934e-10 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37125 | 0.37125 | 0.37125 | 0.0 | 87.69 Neigh | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.40 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 2.80 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03812 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 712592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712592 -521.30857 -521.30857 -70.390768 -47.789852 -280.51577 117.13332 -521.30857 0 712600 -521.3091 -521.3091 2.5019454 -3.5735049 -0.67333273 11.752674 -521.3091 0 712700 -521.30914 -521.30914 -3.6465819 -7.9032264 -3.3462306 0.30971115 -521.30914 0 712800 -521.30914 -521.30914 -3.4685796 -1.3314373 -1.9859948 -7.0883067 -521.30914 0 712900 -521.30915 -521.30915 -2.7990321 0.086259033 -5.2879368 -3.1954186 -521.30915 0 713000 -521.30915 -521.30915 0.44488416 1.4285394 -0.92007708 0.82619015 -521.30915 0 713100 -521.30915 -521.30915 1.1891645 0.29184876 1.0328231 2.2428216 -521.30915 0 713200 -521.30915 -521.30915 0.65907399 0.4154619 1.365035 0.19672508 -521.30915 0 713300 -521.30915 -521.30915 -0.42254305 -2.1615505 1.3851997 -0.49127838 -521.30915 0 713346 -521.30915 -521.30915 -0.3320019 -0.2852138 -0.2477237 -0.46306819 -521.30915 0 Loop time of 0.838417 on 1 procs for 754 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 = -521.30857032 -521.30914676 -521.30914676 Force two-norm initial, final = 0.253172 0.000482155 Force max component initial, final = 0.209617 0.000346001 Final line search alpha, max atom move = 1 0.000346001 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72635 | 0.72635 | 0.72635 | 0.0 | 86.63 Neigh | 0.013779 | 0.013779 | 0.013779 | 0.0 | 1.64 Comm | 0.023585 | 0.023585 | 0.023585 | 0.0 | 2.81 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.09 Other | | 0.07379 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 713346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713346 -521.33331 -521.33331 -167.26719 -182.79821 -295.29502 -23.708338 -521.33331 0 713400 -521.33388 -521.33388 25.956175 49.859049 9.0667184 18.942757 -521.33388 0 713500 -521.33389 -521.33389 0.24914564 -1.5898249 1.3914844 0.94577745 -521.33389 0 713600 -521.33389 -521.33389 0.081721882 0.053986862 -0.090123517 0.2813023 -521.33389 0 713700 -521.33389 -521.33389 -0.18100322 -0.13981923 -0.18861761 -0.21457282 -521.33389 0 713800 -521.33389 -521.33389 0.010418913 0.0026494292 0.018981059 0.0096262523 -521.33389 0 713900 -521.33389 -521.33389 -8.8183202e-08 4.1762871e-07 1.0590484e-06 -1.7412267e-06 -521.33389 0 713923 -521.33389 -521.33389 1.3554508e-06 -2.9203862e-06 -2.0127946e-05 2.7114685e-05 -521.33389 0 Loop time of 0.763611 on 1 procs for 577 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 = -521.333305002 -521.333891527 -521.333891527 Force two-norm initial, final = 0.279114 2.53546e-08 Force max component initial, final = 0.220647 2.02587e-08 Final line search alpha, max atom move = 1 2.02587e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64101 | 0.64101 | 0.64101 | 0.0 | 83.94 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 3.01 Comm | 0.036326 | 0.036326 | 0.036326 | 0.0 | 4.76 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.0625 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 713923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713923 -521.34916 -521.34916 -196.91646 -227.24231 -257.10939 -106.39769 -521.34916 0 714000 -521.34951 -521.34951 -3.3859976 -1.8972427 -7.8047825 -0.4559675 -521.34951 0 714100 -521.34951 -521.34951 -0.22313872 -3.4935485 2.2222973 0.60183509 -521.34951 0 714200 -521.34951 -521.34951 0.13962372 -0.31729457 0.18484158 0.55132417 -521.34951 0 714300 -521.34951 -521.34951 -0.0038607314 0.014196001 -0.0059796748 -0.01979852 -521.34951 0 714400 -521.34951 -521.34951 -0.014630478 0.00029797999 -0.025770467 -0.018418947 -521.34951 0 714500 -521.34951 -521.34951 0.0016474789 0.0033844591 -0.00074898543 0.002306963 -521.34951 0 714600 -521.34951 -521.34951 0.0010979099 0.003021033 0.00027811155 -5.4147703e-06 -521.34951 0 714700 -521.34951 -521.34951 -2.2629382e-06 -1.546361e-06 -2.2516294e-06 -2.9908241e-06 -521.34951 0 714710 -521.34951 -521.34951 -3.5918268e-07 5.9739257e-07 -1.8303563e-06 1.5541567e-07 -521.34951 0 Loop time of 0.959232 on 1 procs for 787 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 = -521.34915671 -521.349513538 -521.349513538 Force two-norm initial, final = 0.278706 2.74822e-09 Force max component initial, final = 0.192096 1.36745e-09 Final line search alpha, max atom move = 1 1.36745e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82378 | 0.82378 | 0.82378 | 0.0 | 85.88 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 2.40 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 2.80 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.08446 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 714710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714710 -521.34864 -521.34864 -88.057203 -9.7370904 -174.55331 -79.881213 -521.34864 0 714800 -521.34868 -521.34868 6.8707153 10.199505 10.042234 0.37040655 -521.34868 0 714900 -521.34868 -521.34868 0.12156396 0.16661084 0.12053888 0.077542175 -521.34868 0 715000 -521.34868 -521.34868 0.027421223 -0.11552456 0.040356528 0.1574317 -521.34868 0 715100 -521.34868 -521.34868 -0.00033189037 -0.00062568107 -0.0049356416 0.0045656516 -521.34868 0 715200 -521.34868 -521.34868 1.0019593e-06 -2.1688862e-06 3.3804287e-06 1.7943353e-06 -521.34868 0 715300 -521.34868 -521.34868 3.0798107e-08 -5.1249269e-07 2.4065317e-07 3.6423384e-07 -521.34868 0 715367 -521.34868 -521.34868 1.4835509e-08 1.2487468e-09 6.2256247e-08 -1.8998467e-08 -521.34868 0 Loop time of 0.788367 on 1 procs for 657 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 = -521.348636984 -521.348681696 -521.348681696 Force two-norm initial, final = 0.1457 4.92959e-11 Force max component initial, final = 0.130403 4.65097e-11 Final line search alpha, max atom move = 1 4.65097e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68283 | 0.68283 | 0.68283 | 0.0 | 86.61 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 1.54 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 2.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.07045 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 715367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715367 -521.33158 -521.33158 140.67011 458.20823 -76.761236 40.563338 -521.33158 0 715400 -521.33185 -521.33185 14.569729 23.870979 4.9200511 14.918158 -521.33185 0 715500 -521.33185 -521.33185 -0.19807842 0.43898725 0.065680911 -1.0989034 -521.33185 0 715600 -521.33185 -521.33185 0.020907122 0.9760447 -0.23694325 -0.67638009 -521.33185 0 715700 -521.33185 -521.33185 -0.51370088 -0.3135085 -0.61162683 -0.61596731 -521.33185 0 715800 -521.33185 -521.33185 -0.00076860411 0.022074325 -0.0013551812 -0.023024956 -521.33185 0 715900 -521.33185 -521.33185 3.8039766e-08 -4.0794594e-08 -2.6581045e-07 4.2072434e-07 -521.33185 0 716000 -521.33185 -521.33185 -2.0972018e-08 -7.6500051e-09 -3.3074779e-08 -2.219127e-08 -521.33185 0 716047 -521.33185 -521.33185 4.1715558e-08 4.2879589e-08 4.2792024e-08 3.9475062e-08 -521.33185 0 Loop time of 1.51478 on 1 procs for 680 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 = -521.331575609 -521.331853692 -521.331853692 Force two-norm initial, final = 0.354922 5.40585e-11 Force max component initial, final = 0.3423 3.20309e-11 Final line search alpha, max atom move = 1 3.20309e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 90.74 Neigh | 0.0094292 | 0.0094292 | 0.0094292 | 0.0 | 0.62 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 2.22 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.09627 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 716047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716047 -521.30597 -521.30597 293.75785 725.02762 -11.564553 167.81048 -521.30597 0 716100 -521.30723 -521.30723 19.433115 16.905354 1.974194 39.419797 -521.30723 0 716200 -521.30726 -521.30726 -1.8176271 -1.7323335 -1.8463123 -1.8742356 -521.30726 0 716300 -521.30726 -521.30726 0.4255196 0.69425771 1.2240106 -0.6417095 -521.30726 0 716400 -521.30726 -521.30726 -0.010107519 0.026461742 0.044390139 -0.10117444 -521.30726 0 716500 -521.30726 -521.30726 0.00058241903 0.0016624563 0.00031490583 -0.00023010502 -521.30726 0 716519 -521.30726 -521.30726 -2.7335437e-06 -0.00033086365 0.00017980822 0.00014285479 -521.30726 0 Loop time of 1.11099 on 1 procs for 472 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 = -521.305974387 -521.307262874 -521.307262874 Force two-norm initial, final = 0.574352 3.0171e-07 Force max component initial, final = 0.541663 2.47181e-07 Final line search alpha, max atom move = 1 2.47181e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97875 | 0.97875 | 0.97875 | 0.0 | 88.10 Neigh | 0.054153 | 0.054153 | 0.054153 | 0.0 | 4.87 Comm | 0.029165 | 0.029165 | 0.029165 | 0.0 | 2.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.04828 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 716519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716519 -521.28082 -521.28082 211.38641 402.76427 -2.0534304 233.44838 -521.28082 0 716600 -521.28302 -521.28302 -6.8267589 -19.705823 17.291754 -18.066208 -521.28302 0 716700 -521.28303 -521.28303 -0.3110805 -0.16985864 -0.29352051 -0.46986233 -521.28303 0 716800 -521.28303 -521.28303 -0.67081964 0.39296644 -0.76050335 -1.644922 -521.28303 0 716900 -521.28303 -521.28303 -0.13169242 -0.19110674 -0.12446663 -0.079503904 -521.28303 0 717000 -521.28303 -521.28303 0.0091458919 0.015081111 -0.033447796 0.04580436 -521.28303 0 717048 -521.28303 -521.28303 -0.017666032 -0.028630095 -0.016481087 -0.0078869149 -521.28303 0 Loop time of 0.602363 on 1 procs for 529 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 = -521.280816797 -521.283034576 -521.283034576 Force two-norm initial, final = 0.397553 2.60638e-05 Force max component initial, final = 0.300955 2.13951e-05 Final line search alpha, max atom move = 1 2.13951e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50122 | 0.50122 | 0.50122 | 0.0 | 83.21 Neigh | 0.025483 | 0.025483 | 0.025483 | 0.0 | 4.23 Comm | 0.028785 | 0.028785 | 0.028785 | 0.0 | 4.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.08 Other | | 0.04628 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 717048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717048 -521.25862 -521.25862 37.24887 -173.06333 -22.155748 306.96568 -521.25862 0 717100 -521.26144 -521.26144 -4.4576308 -57.414478 82.76564 -38.724054 -521.26144 0 717200 -521.2615 -521.2615 -0.9864235 -1.6896927 0.19767227 -1.46725 -521.2615 0 717300 -521.2615 -521.2615 -1.8129329 -3.0518574 -2.16517 -0.22177126 -521.2615 0 717400 -521.2615 -521.2615 -0.1488367 1.2538736 -0.84295015 -0.85743351 -521.2615 0 717500 -521.2615 -521.2615 -0.24735865 -0.24391906 -0.3268508 -0.17130608 -521.2615 0 717600 -521.2615 -521.2615 -0.00015095262 0.00032666778 -0.00036403036 -0.00041549528 -521.2615 0 717700 -521.2615 -521.2615 -1.794587e-08 1.3630771e-06 3.5128656e-06 -4.9297804e-06 -521.2615 0 717710 -521.2615 -521.2615 2.1520989e-06 2.1156142e-06 1.3203751e-06 3.0203073e-06 -521.2615 0 Loop time of 1.05781 on 1 procs for 662 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 = -521.258620711 -521.261499681 -521.261499681 Force two-norm initial, final = 0.344416 3.05567e-09 Force max component initial, final = 0.229416 2.25711e-09 Final line search alpha, max atom move = 1 2.25711e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86745 | 0.86745 | 0.86745 | 0.0 | 82.00 Neigh | 0.062666 | 0.062666 | 0.062666 | 0.0 | 5.92 Comm | 0.065164 | 0.065164 | 0.065164 | 0.0 | 6.16 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.06175 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 717710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717710 -521.23771 -521.23771 19.587021 -378.455 -43.533693 480.74976 -521.23771 0 717800 -521.24151 -521.24151 -15.509814 -39.844569 7.554504 -14.239376 -521.24151 0 717900 -521.24153 -521.24153 6.5965221 3.5342474 6.1241731 10.131146 -521.24153 0 718000 -521.24153 -521.24153 0.02658685 -0.013360045 0.075696686 0.01742391 -521.24153 0 718100 -521.24153 -521.24153 0.00014748933 0.00014928542 0.00015292374 0.00014025883 -521.24153 0 718200 -521.24153 -521.24153 -2.1090132e-08 4.8922174e-08 -1.0623463e-07 -5.9579422e-09 -521.24153 0 718204 -521.24153 -521.24153 1.9073069e-07 5.8537682e-07 -1.012404e-07 8.8055657e-08 -521.24153 0 Loop time of 0.528726 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 = -521.237710406 -521.241528421 -521.241528421 Force two-norm initial, final = 0.523577 4.49546e-10 Force max component initial, final = 0.359357 4.37712e-10 Final line search alpha, max atom move = 1 4.37712e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43488 | 0.43488 | 0.43488 | 0.0 | 82.25 Neigh | 0.033133 | 0.033133 | 0.033133 | 0.0 | 6.27 Comm | 0.016043 | 0.016043 | 0.016043 | 0.0 | 3.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.08 Other | | 0.04411 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 718204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718204 -521.21649 -521.21649 187.98383 -100.5142 -57.961318 722.42701 -521.21649 0 718300 -521.22148 -521.22148 -2.4600377 2.8848031 0.57469917 -10.839615 -521.22148 0 718400 -521.22151 -521.22151 -1.3349463 -3.9216945 -0.19995072 0.11680633 -521.22151 0 718500 -521.22151 -521.22151 -2.1519725 -1.1002897 -1.7773276 -3.5783001 -521.22151 0 718600 -521.22151 -521.22151 -0.030546032 -0.67957352 0.35060799 0.23732744 -521.22151 0 718700 -521.22151 -521.22151 0.22686479 0.23511721 0.22988028 0.21559689 -521.22151 0 718800 -521.22151 -521.22151 -0.058649562 0.018961305 -0.10917367 -0.085736326 -521.22151 0 718885 -521.22151 -521.22151 -0.10272893 -0.058917598 -0.12745925 -0.12180994 -521.22151 0 Loop time of 0.786698 on 1 procs for 681 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 = -521.216489337 -521.221507289 -521.221507289 Force two-norm initial, final = 0.618022 0.0001416 Force max component initial, final = 0.540107 9.53159e-05 Final line search alpha, max atom move = 1 9.53159e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64785 | 0.64785 | 0.64785 | 0.0 | 82.35 Neigh | 0.053516 | 0.053516 | 0.053516 | 0.0 | 6.80 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.06128 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 718885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718885 -521.19401 -521.19401 347.61373 226.63051 -74.929914 891.14059 -521.19401 0 718900 -521.19896 -521.19896 322.12718 359.76043 -11.924981 618.54611 -521.19896 0 719000 -521.19968 -521.19968 -12.220196 -15.750051 -14.473273 -6.4372619 -521.19968 0 719100 -521.19969 -521.19969 1.7192707 -0.39839633 1.1186565 4.4375519 -521.19969 0 719200 -521.19969 -521.19969 0.72121362 1.0289174 1.1016675 0.033055927 -521.19969 0 719300 -521.19969 -521.19969 0.34115648 -0.11984374 -0.056410427 1.1997236 -521.19969 0 719368 -521.19969 -521.19969 0.17375862 0.13787679 0.26548869 0.11791038 -521.19969 0 Loop time of 0.558622 on 1 procs for 483 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 = -521.194013277 -521.199688116 -521.199688116 Force two-norm initial, final = 0.754456 0.000277295 Force max component initial, final = 0.666406 0.000198599 Final line search alpha, max atom move = 1 0.000198599 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 81.75 Neigh | 0.041595 | 0.041595 | 0.041595 | 0.0 | 7.45 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.08 Other | | 0.04412 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 719368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719368 -521.16877 -521.16877 364.25833 304.6771 -107.85152 895.9494 -521.16877 0 719400 -521.17367 -521.17367 23.922085 26.061908 -43.319556 89.023905 -521.17367 0 719500 -521.17399 -521.17399 -4.2465718 5.3118965 -8.1837417 -9.86787 -521.17399 0 719600 -521.17399 -521.17399 -0.97998449 -1.554964 -0.60202809 -0.78296142 -521.17399 0 719700 -521.17399 -521.17399 -0.3828377 -0.14930426 -0.56370494 -0.4355039 -521.17399 0 719800 -521.17399 -521.17399 0.18003824 0.18945426 0.18171554 0.16894491 -521.17399 0 719900 -521.17399 -521.17399 0.07487825 0.10489991 0.010566005 0.10916884 -521.17399 0 720000 -521.17399 -521.17399 0.09669431 0.093773389 0.12760144 0.068708104 -521.17399 0 720100 -521.17399 -521.17399 0.015074325 -0.00056537782 -0.055683283 0.10147164 -521.17399 0 720200 -521.17399 -521.17399 0.003012354 -0.0023168852 -0.0037121736 0.015066121 -521.17399 0 720300 -521.17399 -521.17399 0.00039149867 -0.0011257698 0.0011426631 0.0011576027 -521.17399 0 720400 -521.17399 -521.17399 5.7621855e-05 -0.00020404768 0.0001223138 0.00025459945 -521.17399 0 720500 -521.17399 -521.17399 -2.269287e-07 -1.8159682e-07 -3.9379583e-07 -1.0539344e-07 -521.17399 0 720591 -521.17399 -521.17399 -4.742148e-09 1.3123511e-07 5.6399776e-08 -2.0186133e-07 -521.17399 0 Loop time of 1.30176 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.168768233 -521.173990674 -521.173990674 Force two-norm initial, final = 0.77123 1.8861e-10 Force max component initial, final = 0.670194 1.5099e-10 Final line search alpha, max atom move = 1 1.5099e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 85.26 Neigh | 0.037899 | 0.037899 | 0.037899 | 0.0 | 2.91 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 2.92 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.09 Other | | 0.1144 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 720591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720591 -521.16993 -521.16993 136.96694 74.686941 50.810759 285.40313 -521.16993 0 720600 -521.17001 -521.17001 -20.909057 -21.343947 -18.868291 -22.514932 -521.17001 0 720700 -521.17007 -521.17007 -1.6250371 -0.709572 -1.1263967 -3.0391425 -521.17007 0 720800 -521.17007 -521.17007 -1.832521 -0.32281713 -1.8676539 -3.3070919 -521.17007 0 720900 -521.17007 -521.17007 -0.9901478 -0.84334725 -1.9031545 -0.22394164 -521.17007 0 721000 -521.17007 -521.17007 0.06971449 -0.29535664 0.81961103 -0.31511092 -521.17007 0 721100 -521.17007 -521.17007 0.85719765 0.66687854 0.97328068 0.93143372 -521.17007 0 721200 -521.17007 -521.17007 0.34405355 0.34624893 0.37799845 0.30791327 -521.17007 0 721300 -521.17007 -521.17007 -0.0015533111 0.015060768 -0.0064956123 -0.01322509 -521.17007 0 721367 -521.17007 -521.17007 -0.0001144767 0.0039050588 0.002916218 -0.0071647069 -521.17007 0 Loop time of 0.906116 on 1 procs for 776 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 = -521.169929008 -521.170074911 -521.170074911 Force two-norm initial, final = 0.226739 6.59553e-06 Force max component initial, final = 0.213548 5.36077e-06 Final line search alpha, max atom move = 1 5.36077e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76432 | 0.76432 | 0.76432 | 0.0 | 84.35 Neigh | 0.025107 | 0.025107 | 0.025107 | 0.0 | 2.77 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 2.56 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.09264 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721367 -521.13436 -521.13436 226.70994 131.22013 -160.25919 709.16887 -521.13436 0 721400 -521.13806 -521.13806 -307.34232 -324.58017 -272.99934 -324.44744 -521.13806 0 721500 -521.13825 -521.13825 -0.28784604 -0.74490299 -0.36484894 0.24621381 -521.13825 0 721600 -521.13825 -521.13825 -1.7196773 -0.49866068 -2.0197399 -2.6406313 -521.13825 0 721700 -521.13825 -521.13825 -0.3132195 -0.16467762 -0.54251413 -0.23246674 -521.13825 0 721800 -521.13825 -521.13825 -0.0043968264 -0.032657987 -0.064977426 0.084444934 -521.13825 0 721900 -521.13825 -521.13825 -9.428469e-06 -2.2611169e-05 -3.922465e-05 3.3550412e-05 -521.13825 0 722000 -521.13825 -521.13825 -4.5358559e-08 -5.5557749e-08 8.0832475e-08 -1.613504e-07 -521.13825 0 722100 -521.13825 -521.13825 -2.2702962e-09 -2.2223292e-08 8.8242287e-09 6.5881749e-09 -521.13825 0 722111 -521.13825 -521.13825 1.4078501e-10 -2.9352473e-10 -1.7934333e-09 2.5093131e-09 -521.13825 0 Loop time of 0.778863 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.134363741 -521.138246236 -521.138246236 Force two-norm initial, final = 0.611074 3.65144e-12 Force max component initial, final = 0.53066 1.87758e-12 Final line search alpha, max atom move = 1 1.87758e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66304 | 0.66304 | 0.66304 | 0.0 | 85.13 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 3.14 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.06758 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722111 -521.09849 -521.09849 -31.195465 -260.6943 -257.683 424.7909 -521.09849 0 722200 -521.10079 -521.10079 -4.3516885 -18.539095 6.1833098 -0.6992807 -521.10079 0 722300 -521.1008 -521.1008 0.0428981 -0.074769662 -0.79903652 1.0025005 -521.1008 0 722400 -521.1008 -521.1008 -0.0015998812 -0.0012834274 0.0004135198 -0.003929736 -521.1008 0 722500 -521.1008 -521.1008 4.9076785e-05 0.0026006001 0.00018208315 -0.0026354529 -521.1008 0 722575 -521.1008 -521.1008 8.0400641e-08 1.7107899e-07 1.5905714e-07 -8.8934205e-08 -521.1008 0 Loop time of 0.518543 on 1 procs for 464 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 = -521.09848786 -521.100799434 -521.100799434 Force two-norm initial, final = 0.469403 1.94855e-10 Force max component initial, final = 0.317932 1.28067e-10 Final line search alpha, max atom move = 1 1.28067e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43944 | 0.43944 | 0.43944 | 0.0 | 84.74 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 3.41 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.0455 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 722575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722575 -521.05897 -521.05897 -327.4616 -707.85324 -376.12304 101.59149 -521.05897 0 722600 -521.06005 -521.06005 4.9106344 8.3734398 -0.88651915 7.2449826 -521.06005 0 722700 -521.06008 -521.06008 -1.3014854 0.57002388 -3.8760691 -0.59841095 -521.06008 0 722800 -521.06008 -521.06008 -0.022334776 -0.0062572922 0.045343962 -0.106091 -521.06008 0 722900 -521.06008 -521.06008 -1.1187938e-05 -1.098599e-05 -1.0264891e-05 -1.2312933e-05 -521.06008 0 723000 -521.06008 -521.06008 -1.6028805e-09 -1.2524029e-09 -3.3342151e-08 2.9785913e-08 -521.06008 0 723029 -521.06008 -521.06008 -8.478945e-09 -3.8891099e-09 1.488003e-08 -3.6427755e-08 -521.06008 0 Loop time of 0.473021 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.058969125 -521.060081697 -521.060081697 Force two-norm initial, final = 0.624197 3.55955e-11 Force max component initial, final = 0.529848 2.72629e-11 Final line search alpha, max atom move = 1 2.72629e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39214 | 0.39214 | 0.39214 | 0.0 | 82.90 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 5.63 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03943 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 723029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723029 -521.02015 -521.02015 -536.95452 -988.46206 -473.73745 -148.66406 -521.02015 0 723100 -521.02065 -521.02065 0.55269896 0.68545347 0.91862828 0.054015126 -521.02065 0 723200 -521.02065 -521.02065 0.00056410125 0.11756979 0.19087757 -0.30675505 -521.02065 0 723300 -521.02065 -521.02065 -9.6124682e-05 -0.00011951426 -9.6198591e-05 -7.26612e-05 -521.02065 0 723399 -521.02065 -521.02065 -6.3312545e-08 3.194491e-08 -1.912133e-07 -3.066925e-08 -521.02065 0 Loop time of 0.572431 on 1 procs for 370 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.020146758 -521.020649263 -521.020649263 Force two-norm initial, final = 0.834934 1.63213e-10 Force max component initial, final = 0.73989 1.43116e-10 Final line search alpha, max atom move = 1 1.43116e-10 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 88.30 Neigh | 0.0059693 | 0.0059693 | 0.0059693 | 0.0 | 1.04 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 1.90 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.06 Other | | 0.04973 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723399 -520.98692 -520.98692 -547.42218 -909.11624 -500.28542 -232.86488 -520.98692 0 723400 -520.98697 -520.98697 76.141206 -190.09949 115.31348 303.20963 -520.98697 0 723500 -520.98719 -520.98719 -0.41275196 0.67353466 -0.034540321 -1.8772502 -520.98719 0 723600 -520.98719 -520.98719 0.091422544 0.18470409 0.0072416723 0.082321867 -520.98719 0 723700 -520.98719 -520.98719 0.24320995 0.28215379 0.12280621 0.32466985 -520.98719 0 723800 -520.98719 -520.98719 -0.16640982 -0.14349515 -0.32699963 -0.028734688 -520.98719 0 723863 -520.98719 -520.98719 0.017368725 0.032705693 -0.023654899 0.043055382 -520.98719 0 Loop time of 0.475873 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 = -520.986924963 -520.987189669 -520.987189669 Force two-norm initial, final = 0.799726 4.53658e-05 Force max component initial, final = 0.680436 3.2219e-05 Final line search alpha, max atom move = 1 3.2219e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40803 | 0.40803 | 0.40803 | 0.0 | 85.74 Neigh | 0.013619 | 0.013619 | 0.013619 | 0.0 | 2.86 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 2.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.03988 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 723863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723863 -520.96239 -520.96239 -364.97179 -499.62106 -449.91657 -145.37774 -520.96239 0 723900 -520.96253 -520.96253 3.3569896 12.020924 4.5586808 -6.5086358 -520.96253 0 724000 -520.96254 -520.96254 -0.21326298 -0.17310365 -0.31593835 -0.15074695 -520.96254 0 724100 -520.96254 -520.96254 -0.039674687 -0.055389434 0.0049316 -0.068566228 -520.96254 0 724200 -520.96254 -520.96254 -0.1811688 -0.1621134 -0.19720761 -0.18418538 -520.96254 0 724300 -520.96254 -520.96254 -4.1040415e-05 1.9771557e-05 -0.00012482914 -1.8063662e-05 -520.96254 0 724400 -520.96254 -520.96254 2.7194355e-07 2.5218155e-07 2.1790775e-07 3.4574136e-07 -520.96254 0 724429 -520.96254 -520.96254 -5.890062e-08 -1.0423385e-07 -6.6542731e-08 -5.9252756e-09 -520.96254 0 Loop time of 0.902316 on 1 procs for 566 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 = -520.962388528 -520.962536073 -520.962536073 Force two-norm initial, final = 0.518202 9.80085e-11 Force max component initial, final = 0.373902 7.80058e-11 Final line search alpha, max atom move = 1 7.80058e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74327 | 0.74327 | 0.74327 | 0.0 | 82.37 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.33 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 4.30 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.09855 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 724429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724429 -520.94795 -520.94795 -135.2331 -27.910521 -377.20118 -0.58760401 -520.94795 0 724500 -520.94804 -520.94804 19.590295 22.134048 22.359116 14.277722 -520.94804 0 724600 -520.94804 -520.94804 1.150994 1.1075854 1.0750004 1.2703961 -520.94804 0 724700 -520.94804 -520.94804 -0.0059402109 0.014292861 -0.01251135 -0.019602143 -520.94804 0 724800 -520.94804 -520.94804 0.011683535 0.0060764874 0.01498532 0.013988799 -520.94804 0 724900 -520.94804 -520.94804 2.7068659e-09 -2.3483862e-08 4.7585336e-09 2.6845926e-08 -520.94804 0 724965 -520.94804 -520.94804 -1.3755616e-08 -2.5498849e-08 4.8375996e-08 -6.4143993e-08 -520.94804 0 Loop time of 0.704707 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.947949521 -520.94803851 -520.94803851 Force two-norm initial, final = 0.285982 6.40348e-11 Force max component initial, final = 0.282267 4.79973e-11 Final line search alpha, max atom move = 1 4.79973e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58919 | 0.58919 | 0.58919 | 0.0 | 83.61 Neigh | 0.027948 | 0.027948 | 0.027948 | 0.0 | 3.97 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 3.13 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.06473 | | | 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 724965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724965 -520.94459 -520.94459 -2.011651 276.35008 -324.54303 42.157997 -520.94459 0 725000 -520.94462 -520.94462 -0.71791258 -0.93469831 -0.83078197 -0.38825744 -520.94462 0 725100 -520.94462 -520.94462 -0.028180758 0.0075198724 -0.052512903 -0.039549242 -520.94462 0 725200 -520.94462 -520.94462 -0.0025723565 -0.0032048817 -0.0018708446 -0.0026413434 -520.94462 0 725284 -520.94462 -520.94462 1.7475101e-06 9.2827877e-06 -2.9421533e-06 -1.098104e-06 -520.94462 0 Loop time of 0.390722 on 1 procs for 319 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 = -520.944586045 -520.944622647 -520.944622647 Force two-norm initial, final = 0.320846 7.34653e-09 Force max component initial, final = 0.24286 6.94584e-09 Final line search alpha, max atom move = 1 6.94584e-09 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33682 | 0.33682 | 0.33682 | 0.0 | 86.20 Neigh | 0.0062492 | 0.0062492 | 0.0062492 | 0.0 | 1.60 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 2.84 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03611 | | | 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 725284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725284 -520.95285 -520.95285 30.90795 426.31741 -268.03761 -65.555949 -520.95285 0 725300 -520.95292 -520.95292 3.1033392 -3.7075847 9.2709515 3.7466509 -520.95292 0 725400 -520.95293 -520.95293 0.085140419 0.38976041 0.58013426 -0.71447341 -520.95293 0 725500 -520.95293 -520.95293 -0.039945663 -0.00081889779 -0.20599446 0.086976371 -520.95293 0 725600 -520.95293 -520.95293 -0.15368368 -0.153602 -0.11960539 -0.18784365 -520.95293 0 725700 -520.95293 -520.95293 0.00061813457 -0.00010244169 -0.0027948273 0.0047516727 -520.95293 0 725776 -520.95293 -520.95293 5.1375116e-05 9.8196964e-05 4.6213212e-05 9.7151702e-06 -520.95293 0 Loop time of 0.61362 on 1 procs for 492 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.952846985 -520.95292722 -520.95292722 Force two-norm initial, final = 0.381018 8.23816e-08 Force max component initial, final = 0.319024 7.34719e-08 Final line search alpha, max atom move = 1 7.34719e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52757 | 0.52757 | 0.52757 | 0.0 | 85.98 Neigh | 0.011426 | 0.011426 | 0.011426 | 0.0 | 1.86 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 2.84 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.05652 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725776 -520.97337 -520.97337 70.806857 588.4993 -159.46701 -216.61171 -520.97337 0 725800 -520.97363 -520.97363 58.25738 58.86074 57.976866 57.934535 -520.97363 0 725900 -520.97366 -520.97366 -6.7209358 -9.1252337 -8.9338047 -2.1037691 -520.97366 0 726000 -520.97366 -520.97366 0.041586096 0.14843899 0.085933495 -0.1096142 -520.97366 0 726100 -520.97366 -520.97366 0.29222253 0.28385832 0.33931323 0.25349604 -520.97366 0 726200 -520.97366 -520.97366 -0.00035649492 -0.0016568596 -0.0030101012 0.0035974761 -520.97366 0 726300 -520.97366 -520.97366 -5.47838e-06 -4.6100745e-05 -6.7173799e-05 9.6839404e-05 -520.97366 0 726400 -520.97366 -520.97366 8.139297e-07 1.3138111e-06 9.3453826e-07 1.9343976e-07 -520.97366 0 726442 -520.97366 -520.97366 1.2562808e-08 1.1962144e-08 1.1733912e-08 1.3992367e-08 -520.97366 0 Loop time of 0.829996 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.973365273 -520.973658002 -520.973658002 Force two-norm initial, final = 0.48797 1.82583e-11 Force max component initial, final = 0.440382 1.04716e-11 Final line search alpha, max atom move = 1 1.04716e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 86.44 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 1.35 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.0767 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 726442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726442 -521.00712 -521.00712 160.60591 814.2953 -7.922646 -324.55491 -521.00712 0 726500 -521.00769 -521.00769 0.53292238 -0.31885277 0.20841893 1.709201 -521.00769 0 726600 -521.00769 -521.00769 0.69332766 0.025291634 1.028335 1.0263564 -521.00769 0 726700 -521.00769 -521.00769 0.074878052 0.048634012 0.091266836 0.084733306 -521.00769 0 726800 -521.00769 -521.00769 -2.7180331 -2.6473747 -2.6575937 -2.8491308 -521.00769 0 726900 -521.00769 -521.00769 -0.0018931903 -0.017882388 0.0066453206 0.0055574961 -521.00769 0 727000 -521.00769 -521.00769 -1.4128662e-06 7.2632957e-06 -6.9172205e-06 -4.584674e-06 -521.00769 0 727006 -521.00769 -521.00769 -6.0637195e-06 1.4403839e-05 -1.5432515e-05 -1.7162482e-05 -521.00769 0 Loop time of 0.744012 on 1 procs for 564 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 = -521.007122536 -521.007691244 -521.007691244 Force two-norm initial, final = 0.661816 2.06754e-08 Force max component initial, final = 0.609324 1.28445e-08 Final line search alpha, max atom move = 1 1.28445e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6275 | 0.6275 | 0.6275 | 0.0 | 84.34 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 3.74 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 2.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06642 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 727006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727006 -521.05402 -521.05402 212.36684 947.4608 111.39561 -421.7559 -521.05402 0 727100 -521.05496 -521.05496 2.043347 -7.9158742 -2.8910851 16.937 -521.05496 0 727200 -521.05496 -521.05496 -0.087680473 -0.08762439 -0.067855731 -0.1075613 -521.05496 0 727300 -521.05496 -521.05496 -0.0214258 -0.048650757 0.11968463 -0.13531127 -521.05496 0 727400 -521.05496 -521.05496 -3.7300691e-08 -2.0736706e-06 -6.6699551e-07 2.628764e-06 -521.05496 0 727427 -521.05496 -521.05496 2.1607933e-08 5.2828835e-08 -7.5724639e-08 8.7719604e-08 -521.05496 0 Loop time of 0.546791 on 1 procs for 421 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 = -521.054021603 -521.054961893 -521.054961893 Force two-norm initial, final = 0.789356 1.14855e-10 Force max component initial, final = 0.708948 6.56511e-11 Final line search alpha, max atom move = 1 6.56511e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45239 | 0.45239 | 0.45239 | 0.0 | 82.74 Neigh | 0.028406 | 0.028406 | 0.028406 | 0.0 | 5.20 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 3.05 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04874 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 727427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727427 -521.11156 -521.11156 136.4883 833.77855 138.03017 -562.34384 -521.11156 0 727500 -521.11312 -521.11312 -43.022434 -33.776122 -40.842609 -54.448572 -521.11312 0 727600 -521.11315 -521.11315 -1.1830408 -1.0491364 -0.45833598 -2.0416501 -521.11315 0 727700 -521.11315 -521.11315 -0.21006481 -0.33184162 -0.19054407 -0.10780875 -521.11315 0 727800 -521.11315 -521.11315 -0.63421998 0.06210354 -0.76839486 -1.1963686 -521.11315 0 727814 -521.11315 -521.11315 -0.16744884 -0.28268221 -0.0070008015 -0.21266352 -521.11315 0 Loop time of 0.604524 on 1 procs for 387 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 = -521.111559747 -521.113146049 -521.113146049 Force two-norm initial, final = 0.776136 0.000274421 Force max component initial, final = 0.623868 0.000211453 Final line search alpha, max atom move = 1 0.000211453 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49061 | 0.49061 | 0.49061 | 0.0 | 81.16 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 8.19 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.04672 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 727814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727814 -521.17533 -521.17533 -60.553058 500.06926 80.441612 -762.17005 -521.17533 0 727900 -521.17799 -521.17799 -169.18908 -229.27052 -131.6302 -146.66651 -521.17799 0 728000 -521.17801 -521.17801 0.52011252 0.27083874 0.44917138 0.84032745 -521.17801 0 728100 -521.17801 -521.17801 0.36673421 0.080811803 1.0450478 -0.025656965 -521.17801 0 728200 -521.17801 -521.17801 0.29399781 0.29291278 0.30719959 0.28188108 -521.17801 0 728300 -521.17801 -521.17801 0.34498834 0.42170431 0.21581538 0.39744533 -521.17801 0 728400 -521.17801 -521.17801 0.094476723 0.13908824 0.063164817 0.081177108 -521.17801 0 728500 -521.17801 -521.17801 0.24577789 0.24131854 0.49834455 -0.0023294226 -521.17801 0 728600 -521.17801 -521.17801 -3.3134474e-05 0.0001026213 6.9571097e-05 -0.00027159581 -521.17801 0 728700 -521.17801 -521.17801 2.0941553e-05 1.8431652e-05 1.9176913e-05 2.5216092e-05 -521.17801 0 728772 -521.17801 -521.17801 -5.2393811e-08 -5.4438612e-08 -5.4707355e-08 -4.8035467e-08 -521.17801 0 Loop time of 1.27399 on 1 procs for 958 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.17532994 -521.178006228 -521.178006228 Force two-norm initial, final = 0.716269 7.76945e-11 Force max component initial, final = 0.570254 4.09269e-11 Final line search alpha, max atom move = 1 4.09269e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 83.26 Neigh | 0.048791 | 0.048791 | 0.048791 | 0.0 | 3.83 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 2.84 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.08 Other | | 0.1269 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 728772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728772 -521.24088 -521.24088 -311.26924 91.496463 -15.40767 -1009.8965 -521.24088 0 728800 -521.24488 -521.24488 -282.39283 -322.90298 -483.54211 -40.733394 -521.24488 0 728900 -521.24511 -521.24511 8.9659297 7.5732657 8.2823999 11.042124 -521.24511 0 729000 -521.24512 -521.24512 -0.065936051 0.0018755134 -0.15039651 -0.049287153 -521.24512 0 729100 -521.24512 -521.24512 -1.6739924e-05 -1.4297436e-05 -4.046337e-05 4.5410347e-06 -521.24512 0 729200 -521.24512 -521.24512 -8.6496149e-07 -5.3489253e-07 -1.0298266e-06 -1.0301654e-06 -521.24512 0 729218 -521.24512 -521.24512 -7.2149699e-08 -1.0309091e-07 -7.1513672e-08 -4.1844516e-08 -521.24512 0 Loop time of 0.632069 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.240883023 -521.245115605 -521.245115605 Force two-norm initial, final = 0.802852 1.31138e-10 Force max component initial, final = 0.755507 7.70998e-11 Final line search alpha, max atom move = 1 7.70998e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51038 | 0.51038 | 0.51038 | 0.0 | 80.75 Neigh | 0.046431 | 0.046431 | 0.046431 | 0.0 | 7.35 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 3.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.05526 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 729218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729218 -521.30522 -521.30522 -540.23047 -240.71767 -110.55264 -1269.4211 -521.30522 0 729300 -521.31109 -521.31109 117.58837 111.85469 137.06204 103.84839 -521.31109 0 729400 -521.31122 -521.31122 11.961181 1.584319 21.296454 13.00277 -521.31122 0 729500 -521.31123 -521.31123 -0.56414607 -1.227602 -0.014665201 -0.45017106 -521.31123 0 729600 -521.31123 -521.31123 0.62890209 1.6091837 -0.056780118 0.33430268 -521.31123 0 729700 -521.31123 -521.31123 0.084171905 0.14387075 -0.034750619 0.14339558 -521.31123 0 729800 -521.31123 -521.31123 0.14656398 0.25568566 -0.053385733 0.23739202 -521.31123 0 729896 -521.31123 -521.31123 0.15736466 0.10299801 0.26613858 0.10295739 -521.31123 0 Loop time of 0.909148 on 1 procs for 678 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 = -521.305222032 -521.311227171 -521.311227171 Force two-norm initial, final = 1.01765 0.000268577 Force max component initial, final = 0.949464 0.000198995 Final line search alpha, max atom move = 1 0.000198995 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74103 | 0.74103 | 0.74103 | 0.0 | 81.51 Neigh | 0.0604 | 0.0604 | 0.0604 | 0.0 | 6.64 Comm | 0.027501 | 0.027501 | 0.027501 | 0.0 | 3.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07929 | | | 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: 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 = 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 : 729896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729896 -521.36713 -521.36713 -686.34932 -383.81544 -188.71218 -1486.5204 -521.36713 0 729900 -521.36842 -521.36842 -1738.8119 -2541.8935 -2672.0067 -2.5354969 -521.36842 0 730000 -521.37449 -521.37449 -144.55487 -59.868269 -178.13764 -195.65871 -521.37449 0 730100 -521.37463 -521.37463 8.941844 -3.050947 22.715757 7.1607223 -521.37463 0 730200 -521.37464 -521.37464 -0.10266528 -0.10336881 -0.24480029 0.040173262 -521.37464 0 730300 -521.37464 -521.37464 -0.021270911 -0.069093614 0.089429918 -0.084149037 -521.37464 0 730400 -521.37464 -521.37464 1.8986639e-06 5.0855042e-07 4.3064202e-07 4.7567994e-06 -521.37464 0 730470 -521.37464 -521.37464 3.6882001e-08 5.2906644e-08 6.0638483e-08 -2.899123e-09 -521.37464 0 Loop time of 0.827401 on 1 procs for 574 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 = -521.367127977 -521.374637303 -521.374637303 Force two-norm initial, final = 1.20537 8.30646e-11 Force max component initial, final = 1.11154 4.5325e-11 Final line search alpha, max atom move = 1 4.5325e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65568 | 0.65568 | 0.65568 | 0.0 | 79.25 Neigh | 0.075218 | 0.075218 | 0.075218 | 0.0 | 9.09 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 3.12 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.08 Other | | 0.06986 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 126 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 : 730470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730470 -521.42641 -521.42641 -739.47869 -326.86739 -255.49574 -1636.0729 -521.42641 0 730500 -521.4339 -521.4339 83.82145 -8.1009859 154.45116 105.11418 -521.4339 0 730600 -521.43472 -521.43472 84.466892 69.240821 103.16394 80.995909 -521.43472 0 730700 -521.43479 -521.43479 -0.70702443 -1.2007673 -0.94842734 0.028121338 -521.43479 0 730800 -521.43479 -521.43479 -0.10996465 -3.73508 -0.10169877 3.5068849 -521.43479 0 730900 -521.43479 -521.43479 -0.011333552 -0.015504919 0.0035879374 -0.022083676 -521.43479 0 731000 -521.43479 -521.43479 -0.017672615 -0.040951321 0.0088165592 -0.020883084 -521.43479 0 731100 -521.43479 -521.43479 -0.0048481186 0.0087078952 -0.021107343 -0.0021449079 -521.43479 0 731200 -521.43479 -521.43479 0.00026125744 0.00071136149 -0.00082289645 0.00089530727 -521.43479 0 731287 -521.43479 -521.43479 -7.9435206e-07 -8.8814613e-07 -8.0518331e-07 -6.8972674e-07 -521.43479 0 Loop time of 1.29295 on 1 procs for 817 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 = -521.426412197 -521.434792521 -521.434792521 Force two-norm initial, final = 1.31017 1.07162e-09 Force max component initial, final = 1.22297 6.63633e-10 Final line search alpha, max atom move = 1 6.63633e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 77.52 Neigh | 0.14372 | 0.14372 | 0.14372 | 0.0 | 11.12 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 2.22 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1173 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 123 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 : 731287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731287 -521.48371 -521.48371 -796.29425 -260.80439 -322.71118 -1805.3672 -521.48371 0 731300 -521.49049 -521.49049 180.707 147.61098 -365.83741 760.34742 -521.49049 0 731400 -521.49274 -521.49274 45.612464 31.244288 30.064812 75.528292 -521.49274 0 731500 -521.49278 -521.49278 -5.475681 -6.5632093 -6.759237 -3.1045967 -521.49278 0 731600 -521.49278 -521.49278 -0.043963178 0.075553136 -0.37726625 0.16982358 -521.49278 0 731654 -521.49278 -521.49278 -0.00047836458 0.00097762516 4.8418718e-05 -0.0024611376 -521.49278 0 Loop time of 0.457959 on 1 procs for 367 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 = -521.483705373 -521.492780856 -521.492780856 Force two-norm initial, final = 1.42947 7.53498e-06 Force max component initial, final = 1.34907 1.8394e-06 Final line search alpha, max atom move = 1 1.8394e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34667 | 0.34667 | 0.34667 | 0.0 | 75.70 Neigh | 0.061141 | 0.061141 | 0.061141 | 0.0 | 13.35 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 3.27 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.03465 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731654 -521.54314 -521.54314 -1042.4022 -604.31129 -403.3027 -2119.5926 -521.54314 0 731700 -521.55315 -521.55315 247.82821 213.75737 295.90993 233.81733 -521.55315 0 731800 -521.55374 -521.55374 33.029967 4.7633971 57.658537 36.667967 -521.55374 0 731900 -521.55375 -521.55375 8.3676886 9.6769261 3.8258574 11.600282 -521.55375 0 732000 -521.55376 -521.55376 0.03932791 0.12697348 -0.063492684 0.054502934 -521.55376 0 732100 -521.55376 -521.55376 0.010123487 0.0073073778 0.010727048 0.012336037 -521.55376 0 732200 -521.55376 -521.55376 -6.1743564e-06 -6.443317e-06 -5.1488042e-06 -6.9309479e-06 -521.55376 0 732300 -521.55376 -521.55376 -2.2979704e-08 5.8772961e-08 -2.9705423e-07 1.6934216e-07 -521.55376 0 732315 -521.55376 -521.55376 -1.3219804e-08 1.2540674e-08 -3.0968038e-08 -2.1232047e-08 -521.55376 0 Loop time of 0.767826 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.543141861 -521.553757473 -521.553757473 Force two-norm initial, final = 1.71388 3.14717e-11 Force max component initial, final = 1.58332 2.31189e-11 Final line search alpha, max atom move = 1 2.31189e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62486 | 0.62486 | 0.62486 | 0.0 | 81.38 Neigh | 0.056208 | 0.056208 | 0.056208 | 0.0 | 7.32 Comm | 0.023258 | 0.023258 | 0.023258 | 0.0 | 3.03 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.06274 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 117 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 : 732315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732315 -521.61393 -521.61393 -1443.0945 -1403.9194 -480.9537 -2444.4103 -521.61393 0 732400 -521.62587 -521.62587 -4.2795834 -5.3057739 5.8159511 -13.348927 -521.62587 0 732500 -521.626 -521.626 2.817603 3.1095331 2.0240274 3.3192485 -521.626 0 732600 -521.62601 -521.62601 -0.29552811 0.28121572 0.1556017 -1.3234018 -521.62601 0 732700 -521.62601 -521.62601 -0.011059625 -0.012525756 -0.010642419 -0.0100107 -521.62601 0 732800 -521.62601 -521.62601 -0.00013986378 -0.00015893861 -0.00013501877 -0.00012563396 -521.62601 0 732898 -521.62601 -521.62601 1.988572e-08 6.3875718e-08 8.8382528e-09 -1.3056811e-08 -521.62601 0 Loop time of 0.660493 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.613931591 -521.62600776 -521.62600776 Force two-norm initial, final = 2.16966 5.3118e-11 Force max component initial, final = 1.82515 4.76781e-11 Final line search alpha, max atom move = 1 4.76781e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54028 | 0.54028 | 0.54028 | 0.0 | 81.80 Neigh | 0.046191 | 0.046191 | 0.046191 | 0.0 | 6.99 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 3.05 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05317 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 95 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 : 732898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732898 -521.69846 -521.69846 -1547.6997 -1847.7672 -486.87918 -2308.4527 -521.69846 0 732900 -521.69901 -521.69901 -179.66259 -101.69691 -391.08526 -46.205609 -521.69901 0 733000 -521.70805 -521.70805 13.195752 -37.140239 112.05174 -35.32424 -521.70805 0 733100 -521.70807 -521.70807 -1.0318572 6.563033 -1.7025185 -7.9560862 -521.70807 0 733200 -521.70808 -521.70808 -0.047179097 0.11075518 0.093317375 -0.34560985 -521.70808 0 733300 -521.70808 -521.70808 -0.0057173963 -0.026017494 -0.0044911757 0.013356481 -521.70808 0 733400 -521.70808 -521.70808 -0.00032968661 -0.002191404 5.1974294e-05 0.0011503699 -521.70808 0 733500 -521.70808 -521.70808 -2.9776805e-05 -0.00038481806 -2.9230639e-05 0.00032471828 -521.70808 0 733600 -521.70808 -521.70808 -1.1328381e-05 -1.9667268e-05 -1.4203397e-05 -1.1447886e-07 -521.70808 0 733667 -521.70808 -521.70808 -1.0079098e-08 8.0504875e-09 -8.6225413e-08 4.7937631e-08 -521.70808 0 Loop time of 0.946432 on 1 procs for 769 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 = -521.698458191 -521.708078794 -521.708078794 Force two-norm initial, final = 2.26432 7.7138e-11 Force max component initial, final = 1.7227 6.42955e-11 Final line search alpha, max atom move = 1 6.42955e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79054 | 0.79054 | 0.79054 | 0.0 | 83.53 Neigh | 0.059811 | 0.059811 | 0.059811 | 0.0 | 6.32 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 2.80 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.06861 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 124 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 : 733667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733667 -521.77436 -521.77436 -1045.3263 -1263.9395 -372.92577 -1499.1138 -521.77436 0 733700 -521.77799 -521.77799 -9.8326199 -96.222424 71.395608 -4.6710435 -521.77799 0 733800 -521.77829 -521.77829 -4.0031499 -2.7185198 -8.8960602 -0.39486964 -521.77829 0 733900 -521.7783 -521.7783 14.66398 16.899545 16.496922 10.595473 -521.7783 0 734000 -521.7783 -521.7783 0.24460886 0.36142451 -0.12171204 0.49411411 -521.7783 0 734100 -521.7783 -521.7783 -0.0011009893 0.031704436 0.0068706884 -0.041878092 -521.7783 0 734200 -521.7783 -521.7783 0.027749756 0.0096501126 0.071995594 0.0016035608 -521.7783 0 734205 -521.7783 -521.7783 -0.031593052 -0.02900297 -0.034119186 -0.031657 -521.7783 0 Loop time of 0.676073 on 1 procs for 538 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 = -521.774360867 -521.778299258 -521.778299258 Force two-norm initial, final = 1.50834 4.48245e-05 Force max component initial, final = 1.11817 2.54376e-05 Final line search alpha, max atom move = 1 2.54376e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54917 | 0.54917 | 0.54917 | 0.0 | 81.23 Neigh | 0.05305 | 0.05305 | 0.05305 | 0.0 | 7.85 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.08 Other | | 0.0541 | | | 8.00 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734205 -521.80881 -521.80881 -316.83759 -281.38379 -185.81937 -483.3096 -521.80881 0 734300 -521.80934 -521.80934 -0.44697895 -0.43182226 -0.18599028 -0.7231243 -521.80934 0 734400 -521.80935 -521.80935 -0.070895954 -0.20854972 -0.36604929 0.36191115 -521.80935 0 734500 -521.80935 -521.80935 -0.43497845 -0.055936151 -0.69028534 -0.55871387 -521.80935 0 734600 -521.80935 -521.80935 -0.038359992 -0.15485475 0.068262125 -0.028487354 -521.80935 0 734700 -521.80935 -521.80935 -0.0010862517 0.0027413449 -0.0034197874 -0.0025803126 -521.80935 0 734800 -521.80935 -521.80935 0.00027524385 0.0019333317 -0.0011278942 2.029404e-05 -521.80935 0 734834 -521.80935 -521.80935 -0.0069204552 -0.0094597705 -0.005618732 -0.0056828632 -521.80935 0 Loop time of 0.696431 on 1 procs for 629 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 = -521.808809307 -521.809347228 -521.809347228 Force two-norm initial, final = 0.449249 9.4979e-06 Force max component initial, final = 0.360391 7.05342e-06 Final line search alpha, max atom move = 1 7.05342e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58236 | 0.58236 | 0.58236 | 0.0 | 83.62 Neigh | 0.034063 | 0.034063 | 0.034063 | 0.0 | 4.89 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 2.96 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05865 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 734834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734834 -521.7894 -521.7894 220.06884 307.23436 30.309253 322.6629 -521.7894 0 734900 -521.78966 -521.78966 -0.89643114 -1.68673 -2.1221699 1.1196065 -521.78966 0 735000 -521.78967 -521.78967 -0.85688607 -9.2975909 17.558726 -10.831793 -521.78967 0 735100 -521.78968 -521.78968 -0.077921843 -0.38229654 0.27586062 -0.12732961 -521.78968 0 735200 -521.78968 -521.78968 0.001187922 0.0015281775 0.0039947532 -0.0019591648 -521.78968 0 735300 -521.78968 -521.78968 6.1110933e-07 2.2715498e-06 -4.1586206e-07 -2.2359765e-08 -521.78968 0 735382 -521.78968 -521.78968 -1.4134997e-09 -2.8207974e-10 -2.4300139e-09 -1.5284055e-09 -521.78968 0 Loop time of 0.614426 on 1 procs for 548 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 = -521.789400741 -521.789675557 -521.789675557 Force two-norm initial, final = 0.339715 6.79392e-12 Force max component initial, final = 0.240582 1.85446e-12 Final line search alpha, max atom move = 1 1.85446e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50876 | 0.50876 | 0.50876 | 0.0 | 82.80 Neigh | 0.035502 | 0.035502 | 0.035502 | 0.0 | 5.78 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 3.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.05102 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 735382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735382 -521.72532 -521.72532 582.05813 526.09842 297.4935 922.58248 -521.72532 0 735400 -521.72658 -521.72658 71.425113 127.64083 98.082182 -11.447674 -521.72658 0 735500 -521.72682 -521.72682 -1.9271854 -1.2686436 -1.3334979 -3.1794146 -521.72682 0 735600 -521.72682 -521.72682 2.7903957 5.5948632 -0.88367347 3.6599974 -521.72682 0 735700 -521.72682 -521.72682 0.90733947 1.1181814 1.86432 -0.26048301 -521.72682 0 735800 -521.72683 -521.72683 0.72977045 0.88785049 0.90952977 0.39193111 -521.72683 0 735900 -521.72683 -521.72683 -0.058754225 -0.1030796 -0.11170522 0.038522151 -521.72683 0 736000 -521.72683 -521.72683 -0.067211538 -0.015943228 0.012083604 -0.19777499 -521.72683 0 736100 -521.72683 -521.72683 -0.0042310801 -0.0070385771 -0.0046194428 -0.0010352203 -521.72683 0 736200 -521.72683 -521.72683 -1.4007033e-07 -1.5443955e-06 1.311975e-06 -1.8779048e-07 -521.72683 0 736270 -521.72683 -521.72683 2.2650887e-08 1.5150788e-07 -9.563498e-08 1.2079762e-08 -521.72683 0 Loop time of 1.26968 on 1 procs for 888 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 = -521.725319148 -521.726826103 -521.726826103 Force two-norm initial, final = 0.837004 1.36187e-10 Force max component initial, final = 0.687931 1.12988e-10 Final line search alpha, max atom move = 1 1.12988e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 84.78 Neigh | 0.054689 | 0.054689 | 0.054689 | 0.0 | 4.31 Comm | 0.027973 | 0.027973 | 0.027973 | 0.0 | 2.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.1095 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 736270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736270 -521.63663 -521.63663 895.92983 683.49255 600.72383 1403.5731 -521.63663 0 736300 -521.63984 -521.63984 51.762304 -202.51032 343.71105 14.086179 -521.63984 0 736400 -521.64005 -521.64005 1.9578537 5.5679334 -0.35620759 0.66183529 -521.64005 0 736500 -521.64005 -521.64005 0.23485511 0.2470371 0.23841133 0.21911689 -521.64005 0 736600 -521.64005 -521.64005 0.017285537 0.0042792764 0.036278983 0.01129835 -521.64005 0 736700 -521.64005 -521.64005 0.0020176126 0.0014060499 0.0030272974 0.0016194906 -521.64005 0 736800 -521.64005 -521.64005 -3.8402271e-07 -2.3964801e-07 -4.7516498e-07 -4.3725515e-07 -521.64005 0 736861 -521.64005 -521.64005 8.9094402e-09 9.0300984e-10 -2.4168335e-09 2.8242144e-08 -521.64005 0 Loop time of 0.663917 on 1 procs for 591 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 = -521.636629107 -521.640049899 -521.640049899 Force two-norm initial, final = 1.26669 3.14447e-11 Force max component initial, final = 1.04676 2.10623e-11 Final line search alpha, max atom move = 1 2.10623e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56265 | 0.56265 | 0.56265 | 0.0 | 84.75 Neigh | 0.026855 | 0.026855 | 0.026855 | 0.0 | 4.04 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 2.84 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05485 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736861 -521.54608 -521.54608 1122.8761 829.86064 830.67441 1708.0932 -521.54608 0 736900 -521.55099 -521.55099 -47.45663 -38.274131 -48.696368 -55.399393 -521.55099 0 737000 -521.55121 -521.55121 -3.8697004 -2.3830986 -8.7445016 -0.4815009 -521.55121 0 737100 -521.55122 -521.55122 0.15384268 0.068600764 -0.33947438 0.73240167 -521.55122 0 737184 -521.55122 -521.55122 0.024089227 0.017713865 0.026682753 0.027871063 -521.55122 0 Loop time of 0.406259 on 1 procs for 323 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 = -521.546076647 -521.55121749 -521.55121749 Force two-norm initial, final = 1.56619 3.30166e-05 Force max component initial, final = 1.27425 2.07925e-05 Final line search alpha, max atom move = 1 2.07925e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30329 | 0.30329 | 0.30329 | 0.0 | 74.65 Neigh | 0.058735 | 0.058735 | 0.058735 | 0.0 | 14.46 Comm | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.43 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.07 Other | | 0.02994 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 120 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 : 737184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737184 -521.47022 -521.47022 1125.3462 810.01713 873.01491 1693.0065 -521.47022 0 737200 -521.47431 -521.47431 -445.73809 -901.40882 -282.2079 -153.59755 -521.47431 0 737300 -521.47544 -521.47544 -0.66970375 5.6286419 8.9532903 -16.591043 -521.47544 0 737400 -521.47545 -521.47545 0.22193893 0.26989088 -0.084687676 0.48061359 -521.47545 0 737500 -521.47545 -521.47545 0.69411088 1.7135379 -0.11279583 0.48159062 -521.47545 0 737600 -521.47545 -521.47545 -6.7042343e-05 -0.0007210328 0.00071651747 -0.0001966117 -521.47545 0 737700 -521.47545 -521.47545 3.3657228e-06 4.3725162e-05 1.2799773e-05 -4.6427766e-05 -521.47545 0 Loop time of 0.554588 on 1 procs for 516 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 = -521.470219843 -521.475447568 -521.475447568 Force two-norm initial, final = 1.56253 4.87136e-08 Force max component initial, final = 1.26353 3.46515e-08 Final line search alpha, max atom move = 1 3.46515e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45637 | 0.45637 | 0.45637 | 0.0 | 82.29 Neigh | 0.037601 | 0.037601 | 0.037601 | 0.0 | 6.78 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 2.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.08 Other | | 0.04369 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 737700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737700 -521.41293 -521.41293 882.20962 557.49162 737.52629 1351.6109 -521.41293 0 737800 -521.41643 -521.41643 -1.5978564 -0.360738 -2.3111108 -2.1217205 -521.41643 0 737900 -521.41644 -521.41644 -0.067321401 -0.64171533 0.43545587 0.0042952609 -521.41644 0 738000 -521.41644 -521.41644 0.23284899 -0.24373263 0.39989472 0.54238489 -521.41644 0 738100 -521.41644 -521.41644 0.6683105 1.0517498 0.45040297 0.50277869 -521.41644 0 738200 -521.41644 -521.41644 0.087392244 0.23289741 -0.062667323 0.091946643 -521.41644 0 738300 -521.41644 -521.41644 0.075102538 0.18907009 0.11350218 -0.077264665 -521.41644 0 738400 -521.41644 -521.41644 0.40320796 0.50952887 0.49963774 0.20045727 -521.41644 0 738500 -521.41644 -521.41644 -0.020409445 -0.014778062 -0.025460977 -0.020989297 -521.41644 0 738600 -521.41644 -521.41644 -0.0037661759 -0.0044041361 -0.0019831186 -0.0049112731 -521.41644 0 738700 -521.41644 -521.41644 -0.00010126055 -0.0001747112 -0.00025753761 0.00012846716 -521.41644 0 738800 -521.41644 -521.41644 -1.0705335e-07 7.3873194e-07 -5.5254414e-07 -5.0734787e-07 -521.41644 0 738873 -521.41644 -521.41644 -8.6619487e-10 4.3194872e-08 -3.559571e-09 -4.2233886e-08 -521.41644 0 Loop time of 1.24928 on 1 procs for 1173 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 = -521.412930308 -521.416436874 -521.416436874 Force two-norm initial, final = 1.23633 4.73733e-11 Force max component initial, final = 1.00921 3.22651e-11 Final line search alpha, max atom move = 1 3.22651e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 85.97 Neigh | 0.035155 | 0.035155 | 0.035155 | 0.0 | 2.81 Comm | 0.035004 | 0.035004 | 0.035004 | 0.0 | 2.80 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.09 Other | | 0.1038 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738873 -521.36899 -521.36899 541.80415 210.34795 542.03034 873.03414 -521.36899 0 738900 -521.37035 -521.37035 28.952772 30.973129 28.040486 27.844703 -521.37035 0 739000 -521.37053 -521.37053 3.0840664 17.148705 6.0791171 -13.975623 -521.37053 0 739100 -521.37054 -521.37054 -0.26903411 0.35721628 0.047039037 -1.2113576 -521.37054 0 739200 -521.37054 -521.37054 -1.0414711 -1.4031982 -0.75969856 -0.96151647 -521.37054 0 739300 -521.37054 -521.37054 0.20531168 0.17305933 0.2159336 0.2269421 -521.37054 0 739353 -521.37054 -521.37054 -0.013136606 -0.0034958563 -0.039780056 0.0038660928 -521.37054 0 Loop time of 0.537039 on 1 procs for 480 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 = -521.368989033 -521.370536915 -521.370536915 Force two-norm initial, final = 0.792204 5.82965e-05 Force max component initial, final = 0.652119 2.97194e-05 Final line search alpha, max atom move = 1 2.97194e-05 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44213 | 0.44213 | 0.44213 | 0.0 | 82.33 Neigh | 0.034072 | 0.034072 | 0.034072 | 0.0 | 6.34 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 2.99 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04421 | | | 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: 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 = 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 : 739353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739353 -521.33314 -521.33314 263.10626 -53.220546 381.61572 460.9236 -521.33314 0 739400 -521.33354 -521.33354 11.220401 31.472083 40.620128 -38.431009 -521.33354 0 739500 -521.33357 -521.33357 3.7544483 2.255451 1.0261324 7.9817616 -521.33357 0 739600 -521.33357 -521.33357 0.14739717 0.39477835 0.30636241 -0.25894924 -521.33357 0 739700 -521.33357 -521.33357 0.031082733 -0.0025931508 0.073302136 0.022539216 -521.33357 0 739777 -521.33357 -521.33357 0.00072421926 0.0018582567 5.9921731e-05 0.00025447936 -521.33357 0 Loop time of 0.509916 on 1 procs for 424 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 = -521.33313727 -521.333573837 -521.333573837 Force two-norm initial, final = 0.452619 8.65303e-06 Force max component initial, final = 0.344376 2.05191e-06 Final line search alpha, max atom move = 1 2.05191e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41363 | 0.41363 | 0.41363 | 0.0 | 81.12 Neigh | 0.040471 | 0.040471 | 0.040471 | 0.0 | 7.94 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 2.98 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.08 Other | | 0.04013 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 739777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739777 -521.3038 -521.3038 101.98661 -165.78613 261.99634 209.7496 -521.3038 0 739800 -521.30386 -521.30386 53.468979 83.578491 62.170366 14.658081 -521.30386 0 739900 -521.30387 -521.30387 -2.2864715 -6.1716429 -5.3094265 4.6216549 -521.30387 0 740000 -521.30387 -521.30387 0.12962018 0.1403682 0.13042661 0.11806573 -521.30387 0 740100 -521.30387 -521.30387 -0.058457829 -0.067161758 -0.10478057 -0.0034311553 -521.30387 0 740200 -521.30387 -521.30387 -0.00086777069 0.00010583716 -0.00038296853 -0.0023261807 -521.30387 0 740300 -521.30387 -521.30387 -2.1314109e-06 -1.0267807e-05 1.6924864e-05 -1.3051289e-05 -521.30387 0 740400 -521.30387 -521.30387 2.1887745e-07 5.0216257e-07 1.396912e-07 1.4778592e-08 -521.30387 0 740413 -521.30387 -521.30387 -6.7377474e-08 -8.0189952e-08 -4.4802672e-08 -7.7139798e-08 -521.30387 0 Loop time of 0.7558 on 1 procs for 636 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 = -521.303799353 -521.303870384 -521.303870384 Force two-norm initial, final = 0.280394 9.27287e-11 Force max component initial, final = 0.195774 5.99291e-11 Final line search alpha, max atom move = 1 5.99291e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66246 | 0.66246 | 0.66246 | 0.0 | 87.65 Neigh | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.20 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 2.51 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.05696 | | | 7.54 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: 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 : 740413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740413 -521.28222 -521.28222 36.41642 -154.69182 141.13475 122.80633 -521.28222 0 740500 -521.28228 -521.28228 0.1727568 0.094985299 0.10696869 0.31631642 -521.28228 0 740600 -521.28228 -521.28228 0.55477627 0.69181942 -0.1032979 1.0758073 -521.28228 0 740700 -521.28228 -521.28228 0.24609226 0.049874374 0.1022315 0.5861709 -521.28228 0 740800 -521.28228 -521.28228 0.018179204 0.040293305 -0.0046344411 0.018878749 -521.28228 0 740900 -521.28228 -521.28228 -4.8799501e-07 5.5628646e-06 4.4875355e-05 -5.1902204e-05 -521.28228 0 741000 -521.28228 -521.28228 6.7631522e-08 5.0770277e-07 -2.3814674e-07 -6.6661458e-08 -521.28228 0 741099 -521.28228 -521.28228 -7.1648782e-09 -1.1883599e-08 -1.1885172e-09 -8.4225184e-09 -521.28228 0 Loop time of 0.716054 on 1 procs for 686 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 = -521.282222104 -521.282276944 -521.282276944 Force two-norm initial, final = 0.184314 2.06845e-11 Force max component initial, final = 0.115597 8.88096e-12 Final line search alpha, max atom move = 1 8.88096e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62686 | 0.62686 | 0.62686 | 0.0 | 87.54 Neigh | 0.0072184 | 0.0072184 | 0.0072184 | 0.0 | 1.01 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.06127 | | | 8.56 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: 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 = 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 : 741099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741099 -521.27109 -521.27109 16.836327 -83.952547 -15.264144 149.72567 -521.27109 0 741100 -521.2711 -521.2711 -66.307368 -51.632802 -65.201948 -82.087354 -521.2711 0 741200 -521.27126 -521.27126 0.40818048 0.53725866 -0.27642171 0.96370448 -521.27126 0 741300 -521.27126 -521.27126 0.049110276 0.13604033 0.32323305 -0.31194255 -521.27126 0 741400 -521.27126 -521.27126 1.1356482 1.4226354 0.97943977 1.0048695 -521.27126 0 741500 -521.27126 -521.27126 0.069126177 -0.0028141681 0.022900961 0.18729174 -521.27126 0 741600 -521.27126 -521.27126 0.017205052 -0.039654646 0.06208439 0.029185413 -521.27126 0 741631 -521.27126 -521.27126 -0.052838203 -0.010189845 -0.071968293 -0.076356473 -521.27126 0 Loop time of 0.829907 on 1 procs for 532 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 = -521.271093675 -521.271260239 -521.271260239 Force two-norm initial, final = 0.141982 8.72232e-05 Force max component initial, final = 0.111886 5.70563e-05 Final line search alpha, max atom move = 1 5.70563e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75723 | 0.75723 | 0.75723 | 0.0 | 91.24 Neigh | 0.0070922 | 0.0070922 | 0.0070922 | 0.0 | 0.85 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.07 Other | | 0.04903 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 741631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741631 -521.27324 -521.27324 -5.8335503 -22.750899 -197.6555 202.90575 -521.27324 0 741700 -521.27357 -521.27357 -0.79940875 -2.8755641 0.79375157 -0.31641367 -521.27357 0 741800 -521.27357 -521.27357 -2.1059192 -0.7038466 -2.7444264 -2.8694846 -521.27357 0 741900 -521.27357 -521.27357 -0.78706265 -1.2126086 -0.82281697 -0.32576237 -521.27357 0 742000 -521.27357 -521.27357 0.051556849 0.17492204 -0.048438452 0.028186957 -521.27357 0 742100 -521.27357 -521.27357 0.42918747 0.28885024 0.69368188 0.30503029 -521.27357 0 742200 -521.27357 -521.27357 0.37892765 0.17731059 0.38792437 0.57154798 -521.27357 0 742238 -521.27357 -521.27357 0.2455482 0.47609822 -0.029443045 0.28998944 -521.27357 0 Loop time of 0.679476 on 1 procs for 607 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 = -521.273236054 -521.273568351 -521.273568351 Force two-norm initial, final = 0.228393 0.000488347 Force max component initial, final = 0.151625 0.000355768 Final line search alpha, max atom move = 1 0.000355768 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59429 | 0.59429 | 0.59429 | 0.0 | 87.46 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 1.82 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.65 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.08 Other | | 0.05417 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 742238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742238 -521.28942 -521.28942 -61.241455 -27.747911 -350.72758 194.75113 -521.28942 0 742300 -521.28993 -521.28993 -0.10372282 -0.080438261 -0.16011362 -0.070616561 -521.28993 0 742400 -521.28993 -521.28993 0.0048191688 0.0051292939 0.0037905755 0.0055376371 -521.28993 0 742500 -521.28993 -521.28993 -4.6721965e-05 -4.9137724e-05 -1.0769178e-05 -8.0258994e-05 -521.28993 0 742600 -521.28993 -521.28993 -4.1057798e-08 -5.8857338e-08 -3.4698954e-08 -2.9617104e-08 -521.28993 0 Loop time of 0.455706 on 1 procs for 362 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 = -521.289418161 -521.289931782 -521.289931782 Force two-norm initial, final = 0.317485 7.43513e-11 Force max component initial, final = 0.262079 4.39787e-11 Final line search alpha, max atom move = 1 4.39787e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38846 | 0.38846 | 0.38846 | 0.0 | 85.24 Neigh | 0.012143 | 0.012143 | 0.012143 | 0.0 | 2.66 Comm | 0.01098 | 0.01098 | 0.01098 | 0.0 | 2.41 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.08 Other | | 0.04371 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 742600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742600 -521.31598 -521.31598 -138.73169 -109.29811 -409.95826 103.06131 -521.31598 0 742700 -521.31661 -521.31661 -2.2711391 -2.8389414 -10.405962 6.4314863 -521.31661 0 742800 -521.31662 -521.31662 -0.90824717 -1.7284191 0.12156739 -1.1178898 -521.31662 0 742900 -521.31662 -521.31662 -0.10625177 -0.15937467 0.003595953 -0.16297659 -521.31662 0 743000 -521.31662 -521.31662 -0.013765361 0.052429588 -0.058044309 -0.035681362 -521.31662 0 743100 -521.31662 -521.31662 -4.0303323e-06 7.6993422e-06 -1.3606103e-05 -6.1842359e-06 -521.31662 0 743200 -521.31662 -521.31662 -3.2102178e-07 -7.8684472e-07 -1.3097724e-07 -4.5243387e-08 -521.31662 0 743227 -521.31662 -521.31662 2.4935666e-08 3.1136501e-08 2.6243296e-08 1.7427201e-08 -521.31662 0 Loop time of 0.655434 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.315977515 -521.316615294 -521.316615294 Force two-norm initial, final = 0.344365 3.76363e-11 Force max component initial, final = 0.306322 2.32636e-11 Final line search alpha, max atom move = 1 2.32636e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55953 | 0.55953 | 0.55953 | 0.0 | 85.37 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 3.12 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 2.91 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05568 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 743227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743227 -521.34414 -521.34414 -191.06686 -207.26027 -354.45998 -11.480344 -521.34414 0 743300 -521.3447 -521.3447 7.6899384 10.561374 11.696315 0.8121266 -521.3447 0 743400 -521.34471 -521.34471 0.030654277 0.24788667 0.047042311 -0.20296615 -521.34471 0 743500 -521.34471 -521.34471 -0.12946088 -0.066154145 -0.15753718 -0.16469132 -521.34471 0 743600 -521.34471 -521.34471 -0.011978059 0.31261179 -0.012073352 -0.33647262 -521.34471 0 743700 -521.34471 -521.34471 -7.6929461e-06 0.00011570241 -8.6676947e-05 -5.21043e-05 -521.34471 0 743800 -521.34471 -521.34471 -3.9828953e-09 -2.0501389e-09 -2.7076299e-09 -7.1909172e-09 -521.34471 0 743844 -521.34471 -521.34471 6.2671831e-08 1.1856522e-07 1.2475321e-08 5.6974952e-08 -521.34471 0 Loop time of 0.64511 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.344140085 -521.344707469 -521.344707469 Force two-norm initial, final = 0.322983 1.01951e-10 Force max component initial, final = 0.264832 8.85786e-11 Final line search alpha, max atom move = 1 8.85786e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55132 | 0.55132 | 0.55132 | 0.0 | 85.46 Neigh | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.94 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 2.98 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05489 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 743844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743844 -521.3623 -521.3623 -165.97937 -209.14364 -222.73323 -66.06124 -521.3623 0 743900 -521.36256 -521.36256 1.7366309 2.5477995 1.3379768 1.3241163 -521.36256 0 744000 -521.36256 -521.36256 -0.50638763 -0.47052665 -0.85256491 -0.19607131 -521.36256 0 744100 -521.36256 -521.36256 -1.1359038 -1.1805837 -1.5676091 -0.65951856 -521.36256 0 744200 -521.36256 -521.36256 2.1659721 2.1798748 3.100701 1.2173406 -521.36256 0 744300 -521.36256 -521.36256 0.028039186 -0.011009723 0.036071557 0.059055724 -521.36256 0 744400 -521.36256 -521.36256 0.00032383263 -0.0034401443 0.00066332447 0.0037483177 -521.36256 0 744500 -521.36256 -521.36256 0.00053257463 -1.6039211e-05 0.00060837567 0.0010053874 -521.36256 0 744600 -521.36256 -521.36256 3.9251937e-09 9.3972367e-08 -2.2713292e-08 -5.9483494e-08 -521.36256 0 744655 -521.36256 -521.36256 -8.5176128e-09 -7.7472564e-09 3.8241166e-09 -2.1629699e-08 -521.36256 0 Loop time of 1.15453 on 1 procs for 811 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 = -521.362296108 -521.362561898 -521.362561898 Force two-norm initial, final = 0.243009 3.29144e-11 Force max component initial, final = 0.166397 1.6158e-11 Final line search alpha, max atom move = 1 1.6158e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96067 | 0.96067 | 0.96067 | 0.0 | 83.21 Neigh | 0.035801 | 0.035801 | 0.035801 | 0.0 | 3.10 Comm | 0.039357 | 0.039357 | 0.039357 | 0.0 | 3.41 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.07 Other | | 0.1178 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 744655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744655 -521.36159 -521.36159 -25.480721 25.310029 -77.702221 -24.049971 -521.36159 0 744700 -521.3616 -521.3616 0.90390488 1.0653409 0.75804844 0.88832531 -521.3616 0 744800 -521.3616 -521.3616 0.067722565 0.13278922 0.21380204 -0.14342357 -521.3616 0 744900 -521.3616 -521.3616 0.0048389051 0.0056669066 0.005228232 0.0036215767 -521.3616 0 745000 -521.3616 -521.3616 0.00025109561 0.00022112424 0.00067155046 -0.00013938786 -521.3616 0 745100 -521.3616 -521.3616 -2.528915e-06 -2.4936972e-06 -2.602066e-06 -2.490982e-06 -521.3616 0 745200 -521.3616 -521.3616 -1.1761996e-07 -1.2536114e-07 -6.928638e-08 -1.5821235e-07 -521.3616 0 745279 -521.3616 -521.3616 -1.2696654e-07 -1.4853231e-07 -6.9825862e-08 -1.6254144e-07 -521.3616 0 Loop time of 0.920953 on 1 procs for 624 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 = -521.361586873 -521.361603895 -521.361603895 Force two-norm initial, final = 0.066208 1.8635e-10 Force max component initial, final = 0.0580448 1.21421e-10 Final line search alpha, max atom move = 1 1.21421e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81018 | 0.81018 | 0.81018 | 0.0 | 87.97 Neigh | 0.026914 | 0.026914 | 0.026914 | 0.0 | 2.92 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 2.12 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.06357 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 745279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745279 -521.34202 -521.34202 211.55304 502.29606 30.485271 101.8778 -521.34202 0 745300 -521.34243 -521.34243 52.33548 71.290183 25.959888 59.756368 -521.34243 0 745400 -521.34245 -521.34245 2.3349679 0.29028365 2.5174434 4.1971766 -521.34245 0 745500 -521.34245 -521.34245 1.0081251 -0.062745232 1.2371326 1.8499878 -521.34245 0 745600 -521.34245 -521.34245 0.60244151 1.0007524 0.35359649 0.45297566 -521.34245 0 745700 -521.34246 -521.34246 -0.076567663 -0.058356564 -0.1209361 -0.050410324 -521.34246 0 745746 -521.34246 -521.34246 0.0075783451 -0.026228224 -0.089188185 0.13815144 -521.34246 0 Loop time of 0.559848 on 1 procs for 467 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 = -521.342020019 -521.342455291 -521.342455291 Force two-norm initial, final = 0.392625 0.000133294 Force max component initial, final = 0.37522 0.000103208 Final line search alpha, max atom move = 1 0.000103208 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48637 | 0.48637 | 0.48637 | 0.0 | 86.87 Neigh | 0.0080879 | 0.0080879 | 0.0080879 | 0.0 | 1.44 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 2.74 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.10 Other | | 0.04939 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 745746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745746 -521.31299 -521.31299 360.47241 773.37225 76.881694 231.16327 -521.31299 0 745800 -521.31459 -521.31459 52.715768 62.794984 15.564306 79.788015 -521.31459 0 745900 -521.31462 -521.31462 0.18328394 0.29218248 0.17069405 0.086975274 -521.31462 0 745925 -521.31462 -521.31462 0.7520536 0.71475382 0.86300892 0.67839806 -521.31462 0 Loop time of 0.227909 on 1 procs for 179 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 = -521.31299298 -521.314621889 -521.314621889 Force two-norm initial, final = 0.626657 0.0009961 Force max component initial, final = 0.577774 0.000644921 Final line search alpha, max atom move = 1 0.000644921 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18888 | 0.18888 | 0.18888 | 0.0 | 82.87 Neigh | 0.013159 | 0.013159 | 0.013159 | 0.0 | 5.77 Comm | 0.0066304 | 0.0066304 | 0.0066304 | 0.0 | 2.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.09 Other | | 0.01899 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 745925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745925 -521.28467 -521.28467 263.00972 430.30674 66.922484 291.79994 -521.28467 0 746000 -521.28726 -521.28726 -2.8143496 -10.409973 3.1379416 -1.1710175 -521.28726 0 746100 -521.28727 -521.28727 0.31610153 0.69447276 -0.13951762 0.39334945 -521.28727 0 746200 -521.28727 -521.28727 1.2464101 0.1287995 2.0367872 1.5736435 -521.28727 0 746300 -521.28727 -521.28727 -2.9061741 -5.6449126 -0.14586921 -2.9277404 -521.28727 0 746388 -521.28727 -521.28727 -0.02863033 0.0020518288 0.0129546 -0.10089742 -521.28727 0 Loop time of 0.557409 on 1 procs for 463 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 = -521.284667197 -521.287269618 -521.287269618 Force two-norm initial, final = 0.442672 8.16534e-05 Force max component initial, final = 0.32154 7.53974e-05 Final line search alpha, max atom move = 1 7.53974e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47056 | 0.47056 | 0.47056 | 0.0 | 84.42 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 2.80 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 2.91 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.09 Other | | 0.05446 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 746388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746388 -521.25985 -521.25985 65.459981 -174.62311 25.673786 345.32926 -521.25985 0 746400 -521.26265 -521.26265 -4.8814951 -6.8069729 -85.912074 78.074562 -521.26265 0 746500 -521.26303 -521.26303 -1.2335582 -1.4369141 -1.265255 -0.99850552 -521.26303 0 746600 -521.26304 -521.26304 0.74005749 4.1092802 0.45261827 -2.3417261 -521.26304 0 746687 -521.26304 -521.26304 -0.02285646 -0.02051595 -0.018316774 -0.029736655 -521.26304 0 Loop time of 0.38098 on 1 procs for 299 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 = -521.259854312 -521.263036006 -521.263036006 Force two-norm initial, final = 0.370364 3.04555e-05 Force max component initial, final = 0.258098 2.22234e-05 Final line search alpha, max atom move = 1 2.22234e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3051 | 0.3051 | 0.3051 | 0.0 | 80.08 Neigh | 0.030821 | 0.030821 | 0.030821 | 0.0 | 8.09 Comm | 0.012236 | 0.012236 | 0.012236 | 0.0 | 3.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.08 Other | | 0.03246 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 746687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746687 -521.23683 -521.23683 28.314874 -393.85566 -14.375047 493.17533 -521.23683 0 746700 -521.24033 -521.24033 -26.125508 -30.117617 -30.886509 -17.372397 -521.24033 0 746800 -521.24084 -521.24084 19.042151 -60.146516 77.461798 39.811171 -521.24084 0 746900 -521.24084 -521.24084 -0.069878837 0.2039171 -0.15200278 -0.26155083 -521.24084 0 747000 -521.24084 -521.24084 0.80656241 1.0254297 0.79406355 0.60019393 -521.24084 0 747100 -521.24084 -521.24084 -3.7192769e-05 -0.0031677328 0.0001768069 0.0028793475 -521.24084 0 747200 -521.24084 -521.24084 -1.7758007e-06 9.6580644e-08 -4.1499284e-06 -1.2740545e-06 -521.24084 0 747298 -521.24084 -521.24084 1.2403268e-08 1.1243007e-08 8.0542505e-09 1.7912546e-08 -521.24084 0 Loop time of 0.713165 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.236831517 -521.240844075 -521.240844075 Force two-norm initial, final = 0.537755 2.52352e-11 Force max component initial, final = 0.368665 1.33884e-11 Final line search alpha, max atom move = 1 1.33884e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60752 | 0.60752 | 0.60752 | 0.0 | 85.19 Neigh | 0.020186 | 0.020186 | 0.020186 | 0.0 | 2.83 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.94 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.06371 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 747298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747298 -521.21407 -521.21407 186.35123 -113.86535 -41.177751 714.09678 -521.21407 0 747300 -521.21419 -521.21419 -4.1249667 133.34734 106.54482 -252.26707 -521.21419 0 747400 -521.21918 -521.21918 -2.0647039 16.420846 -9.8098336 -12.805124 -521.21918 0 747500 -521.21919 -521.21919 -0.5095977 -0.3082549 -0.39930674 -0.82123145 -521.21919 0 747600 -521.21919 -521.21919 -0.0010619589 -0.0016329762 -0.001254565 -0.00029833544 -521.21919 0 747619 -521.21919 -521.21919 0.00018724416 -0.00031763942 -0.00078208148 0.0016614534 -521.21919 0 Loop time of 0.421872 on 1 procs for 321 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 = -521.214067669 -521.219186996 -521.219186996 Force two-norm initial, final = 0.614096 2.44468e-06 Force max component initial, final = 0.533914 1.24209e-06 Final line search alpha, max atom move = 1 1.24209e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33003 | 0.33003 | 0.33003 | 0.0 | 78.23 Neigh | 0.044614 | 0.044614 | 0.044614 | 0.0 | 10.58 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 3.14 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.07 Other | | 0.03354 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 747619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747619 -521.19061 -521.19061 339.34693 214.63791 -65.170532 868.57342 -521.19061 0 747700 -521.19627 -521.19627 -55.015827 -72.877794 -49.494121 -42.675567 -521.19627 0 747800 -521.1963 -521.1963 -0.48329463 -0.49045212 -0.54460348 -0.41482828 -521.1963 0 747900 -521.1963 -521.1963 0.018603504 0.57088326 0.35238975 -0.86746249 -521.1963 0 748000 -521.1963 -521.1963 -0.052773703 -0.077039061 -0.032497992 -0.048784055 -521.1963 0 748100 -521.1963 -521.1963 0.00069951143 0.00076877501 0.00036539669 0.0009643626 -521.1963 0 748200 -521.1963 -521.1963 6.1578862e-08 6.336514e-07 -1.6166308e-06 1.167716e-06 -521.1963 0 748260 -521.1963 -521.1963 2.6248776e-09 -3.0409806e-08 -7.8186934e-09 4.6103132e-08 -521.1963 0 Loop time of 0.807826 on 1 procs for 641 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 = -521.190612441 -521.196301487 -521.196301487 Force two-norm initial, final = 0.737008 4.4432e-11 Force max component initial, final = 0.649574 3.44764e-11 Final line search alpha, max atom move = 1 3.44764e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63282 | 0.63282 | 0.63282 | 0.0 | 78.34 Neigh | 0.063581 | 0.063581 | 0.063581 | 0.0 | 7.87 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 3.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.0859 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 748260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748260 -521.16465 -521.16465 360.58807 311.20368 -99.339894 869.90041 -521.16465 0 748300 -521.16959 -521.16959 -18.031517 -26.898921 -5.9709939 -21.224637 -521.16959 0 748400 -521.16985 -521.16985 -1.4909631 -2.9228134 -0.57940438 -0.97067155 -521.16985 0 748500 -521.16985 -521.16985 2.7802404 2.9455769 4.0628541 1.3322901 -521.16985 0 748600 -521.16985 -521.16985 -0.26670313 -0.17647934 0.067512048 -0.69114209 -521.16985 0 748700 -521.16985 -521.16985 0.2192657 0.25462269 0.18165506 0.22151936 -521.16985 0 748800 -521.16985 -521.16985 -0.097347909 -0.010884305 -0.32028068 0.039121254 -521.16985 0 748900 -521.16985 -521.16985 -0.018426666 -0.16959087 0.1098716 0.0044392649 -521.16985 0 749000 -521.16985 -521.16985 -0.060157731 -0.040874918 -0.059939003 -0.079659271 -521.16985 0 749100 -521.16985 -521.16985 -0.0019082443 0.07354049 0.038225315 -0.11749054 -521.16985 0 749200 -521.16985 -521.16985 -0.00083650495 0.01707899 0.0068760571 -0.026464562 -521.16985 0 749214 -521.16985 -521.16985 -0.018595045 -0.030351435 -0.022939365 -0.0024943364 -521.16985 0 Loop time of 1.10768 on 1 procs for 954 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 = -521.164647292 -521.169854659 -521.169854659 Force two-norm initial, final = 0.75496 2.87803e-05 Force max component initial, final = 0.650754 2.27117e-05 Final line search alpha, max atom move = 1 2.27117e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94992 | 0.94992 | 0.94992 | 0.0 | 85.76 Neigh | 0.027454 | 0.027454 | 0.027454 | 0.0 | 2.48 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 2.85 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.09754 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 749214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749214 -521.16812 -521.16812 78.043872 38.005154 42.638122 153.48834 -521.16812 0 749300 -521.16817 -521.16817 -0.49048154 -0.9908698 -0.63609731 0.15552249 -521.16817 0 749400 -521.16817 -521.16817 0.0093958366 -0.0073866278 0.024804616 0.010769522 -521.16817 0 749482 -521.16817 -521.16817 -0.0066150771 -0.0026677918 -0.0089214851 -0.0082559544 -521.16817 0 Loop time of 0.336761 on 1 procs for 268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.16812467 -521.168166437 -521.168166437 Force two-norm initial, final = 0.123949 1.4836e-05 Force max component initial, final = 0.114853 6.67606e-06 Final line search alpha, max atom move = 1 6.67606e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27241 | 0.27241 | 0.27241 | 0.0 | 80.89 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 7.26 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 3.12 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.09 Other | | 0.02906 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 749482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749482 -521.13203 -521.13203 228.25924 140.81361 -153.72454 697.68865 -521.13203 0 749500 -521.13552 -521.13552 91.752654 -246.41034 544.7481 -23.07979 -521.13552 0 749600 -521.1359 -521.1359 -5.8214827 -4.9799857 -5.5366121 -6.9478503 -521.1359 0 749700 -521.1359 -521.1359 -0.52465775 -0.65720075 -0.19027513 -0.72649736 -521.1359 0 749800 -521.1359 -521.1359 -0.57375721 -0.47033979 -1.1029102 -0.14802161 -521.1359 0 749900 -521.1359 -521.1359 0.031268613 -0.33260792 0.12476833 0.30164543 -521.1359 0 749961 -521.1359 -521.1359 -0.00010769306 -3.3168785e-05 -0.0027114464 0.002421536 -521.1359 0 Loop time of 0.630466 on 1 procs for 479 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 = -521.132034352 -521.135902627 -521.135902627 Force two-norm initial, final = 0.603681 2.81672e-06 Force max component initial, final = 0.522091 2.02952e-06 Final line search alpha, max atom move = 1 2.02952e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53268 | 0.53268 | 0.53268 | 0.0 | 84.49 Neigh | 0.036286 | 0.036286 | 0.036286 | 0.0 | 5.76 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 2.46 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.07 Other | | 0.04543 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749961 -521.09557 -521.09557 -30.528417 -253.6676 -254.11144 416.19378 -521.09557 0 750000 -521.09781 -521.09781 18.822051 5.8711184 20.267323 30.32771 -521.09781 0 750100 -521.09786 -521.09786 -3.9447506 2.6889702 -27.522793 12.99957 -521.09786 0 750200 -521.09786 -521.09786 0.6628955 1.5199084 0.77948078 -0.31070271 -521.09786 0 750300 -521.09786 -521.09786 0.27530116 -0.21919405 0.22520352 0.81989399 -521.09786 0 750400 -521.09786 -521.09786 0.0028782828 0.0052954815 0.0022233117 0.0011160552 -521.09786 0 750500 -521.09786 -521.09786 1.0129535e-07 5.8350883e-06 -3.0043527e-06 -2.5268495e-06 -521.09786 0 750548 -521.09786 -521.09786 1.0774279e-09 1.4557947e-08 1.1281271e-10 -1.1438476e-08 -521.09786 0 Loop time of 0.675933 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.095566709 -521.097862892 -521.097862892 Force two-norm initial, final = 0.461465 2.56312e-11 Force max component initial, final = 0.31151 1.08983e-11 Final line search alpha, max atom move = 1 1.08983e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54954 | 0.54954 | 0.54954 | 0.0 | 81.30 Neigh | 0.048036 | 0.048036 | 0.048036 | 0.0 | 7.11 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.05688 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 750548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750548 -521.05532 -521.05532 -332.42107 -713.02154 -378.53528 94.293617 -521.05532 0 750600 -521.05641 -521.05641 -4.7637899 3.3380567 -3.9453972 -13.684029 -521.05641 0 750700 -521.05642 -521.05642 -0.26549959 -0.51069396 -0.38924694 0.10344214 -521.05642 0 750800 -521.05642 -521.05642 0.1282957 0.33037841 -0.08826014 0.14276884 -521.05642 0 750900 -521.05642 -521.05642 0.062529325 0.54924546 -0.28158899 -0.080068488 -521.05642 0 751000 -521.05642 -521.05642 -0.17576602 -0.20109196 -0.087059115 -0.23914699 -521.05642 0 751100 -521.05642 -521.05642 -0.085320442 -0.064119364 -0.099035206 -0.092806756 -521.05642 0 751200 -521.05642 -521.05642 -0.0077847132 0.0091966677 0.0050035296 -0.037554337 -521.05642 0 751300 -521.05642 -521.05642 0.00043658597 0.00036784564 0.00058211649 0.00035979577 -521.05642 0 751400 -521.05642 -521.05642 -3.7203605e-07 -1.7339106e-07 9.2485445e-07 -1.8675715e-06 -521.05642 0 751500 -521.05642 -521.05642 2.3345528e-07 2.3120261e-07 1.1875123e-07 3.5041199e-07 -521.05642 0 751530 -521.05642 -521.05642 1.5209072e-08 2.5979317e-08 4.8675512e-09 1.4780346e-08 -521.05642 0 Loop time of 1.08833 on 1 procs for 982 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 = -521.055324978 -521.056421056 -521.056421056 Force two-norm initial, final = 0.627364 2.55406e-11 Force max component initial, final = 0.533738 1.94499e-11 Final line search alpha, max atom move = 1 1.94499e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92882 | 0.92882 | 0.92882 | 0.0 | 85.34 Neigh | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.00 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 2.73 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.09 Other | | 0.1069 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 751530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751530 -521.01588 -521.01588 -551.94055 -1011.652 -484.72114 -159.44854 -521.01588 0 751600 -521.01637 -521.01637 1.4634857 5.139898 -0.55772316 -0.19171773 -521.01637 0 751700 -521.01637 -521.01637 0.69715587 0.55572096 1.5206711 0.015075519 -521.01637 0 751800 -521.01637 -521.01637 0.56647994 1.2754229 0.55426023 -0.13024328 -521.01637 0 751900 -521.01637 -521.01637 -1.2563595 -4.3975672 0.064499701 0.56398892 -521.01637 0 752000 -521.01637 -521.01637 -0.88760382 -0.52567423 -1.9851603 -0.15197698 -521.01637 0 752056 -521.01637 -521.01637 -0.18205461 -0.094102183 -0.2866509 -0.16541076 -521.01637 0 Loop time of 0.558733 on 1 procs for 526 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 = -521.015880849 -521.016368105 -521.016368105 Force two-norm initial, final = 0.854664 0.000332989 Force max component initial, final = 0.757278 0.000214555 Final line search alpha, max atom move = 1 0.000214555 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48319 | 0.48319 | 0.48319 | 0.0 | 86.48 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 1.81 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 2.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.04889 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 752056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752056 -520.98242 -520.98242 -563.43404 -930.54938 -515.08912 -244.66362 -520.98242 0 752100 -520.98267 -520.98267 -8.3771701 -17.458277 -5.8778057 -1.7954276 -520.98267 0 752200 -520.98267 -520.98267 0.25350895 0.22940575 0.29092542 0.24019568 -520.98267 0 752300 -520.98267 -520.98267 0.0053961693 0.006108044 0.0046147079 0.005465756 -520.98267 0 752400 -520.98267 -520.98267 -3.1100279e-05 -0.0011695708 -0.00034188644 0.0014181564 -520.98267 0 752416 -520.98267 -520.98267 -0.0041235146 -0.0026441673 -0.0037198801 -0.0060064965 -520.98267 0 Loop time of 0.397577 on 1 procs for 360 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 = -520.982416084 -520.982673753 -520.982673753 Force two-norm initial, final = 0.82034 5.64754e-06 Force max component initial, final = 0.696501 4.49488e-06 Final line search alpha, max atom move = 1 4.49488e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33224 | 0.33224 | 0.33224 | 0.0 | 83.57 Neigh | 0.019575 | 0.019575 | 0.019575 | 0.0 | 4.92 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 2.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.09 Other | | 0.03355 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 752416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752416 -520.95799 -520.95799 -370.74133 -494.70807 -461.66796 -155.84795 -520.95799 0 752500 -520.95814 -520.95814 -6.3627184 -11.105706 -9.5686569 1.5862073 -520.95814 0 752600 -520.95814 -520.95814 -2.4123135 -1.9521739 -3.6086778 -1.6760887 -520.95814 0 752700 -520.95814 -520.95814 -0.64898182 -0.80869916 -0.37422668 -0.76401962 -520.95814 0 752800 -520.95814 -520.95814 0.020292602 0.39411006 -0.1478743 -0.18535796 -520.95814 0 752900 -520.95814 -520.95814 0.3058313 0.68691538 -0.27283829 0.50341682 -520.95814 0 753000 -520.95814 -520.95814 0.088064724 0.29703563 0.10772123 -0.14056269 -520.95814 0 753100 -520.95814 -520.95814 0.033312388 0.064161558 -0.0083063549 0.044081959 -520.95814 0 753200 -520.95814 -520.95814 0.10750832 -0.075561599 0.070655467 0.32743109 -520.95814 0 753300 -520.95814 -520.95814 0.10724755 0.15134923 0.0031430767 0.16725033 -520.95814 0 753400 -520.95814 -520.95814 0.0062529273 0.035202371 -0.021838791 0.0053952013 -520.95814 0 753452 -520.95814 -520.95814 0.030255049 0.016314914 0.034668695 0.039781537 -520.95814 0 Loop time of 1.11949 on 1 procs for 1036 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 = -520.957994629 -520.958138708 -520.958138708 Force two-norm initial, final = 0.522959 4.79621e-05 Force max component initial, final = 0.370236 2.97684e-05 Final line search alpha, max atom move = 1 2.97684e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97353 | 0.97353 | 0.97353 | 0.0 | 86.96 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 1.81 Comm | 0.030761 | 0.030761 | 0.030761 | 0.0 | 2.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.09 Other | | 0.09367 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 753452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753452 -520.9438 -520.9438 -139.29013 -9.0964183 -390.17777 -18.596203 -520.9438 0 753500 -520.94388 -520.94388 -3.0965266 -2.9602836 -0.41303977 -5.9162565 -520.94388 0 753600 -520.94388 -520.94388 -5.2152345 -2.0245029 -4.5364699 -9.0847306 -520.94388 0 753700 -520.94388 -520.94388 -3.2681636 -1.8511405 -6.2116035 -1.7417469 -520.94388 0 753800 -520.94388 -520.94388 -2.8373013 -4.7700756 -0.45742402 -3.2844044 -520.94388 0 753900 -520.94389 -520.94389 -0.82065363 -0.86031962 -0.61750069 -0.98414057 -520.94389 0 754000 -520.94389 -520.94389 -0.057947956 -0.061931925 -0.066940244 -0.044971698 -520.94389 0 754100 -520.94389 -520.94389 -0.017119617 8.4040639e-05 0.010420231 -0.061863122 -520.94389 0 754200 -520.94389 -520.94389 0.00089144635 -3.6673525e-05 0.0014058453 0.0013051673 -520.94389 0 754300 -520.94389 -520.94389 1.1911049e-07 -1.1796182e-06 1.5680373e-06 -3.1087587e-08 -520.94389 0 754348 -520.94389 -520.94389 -8.7657739e-10 1.9642296e-09 -5.1649714e-09 5.7100961e-10 -520.94389 0 Loop time of 0.980547 on 1 procs for 896 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 = -520.94380077 -520.943885165 -520.943885165 Force two-norm initial, final = 0.2952 1.27627e-11 Force max component initial, final = 0.291984 3.86548e-12 Final line search alpha, max atom move = 1 3.86548e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8551 | 0.8551 | 0.8551 | 0.0 | 87.21 Neigh | 0.014667 | 0.014667 | 0.014667 | 0.0 | 1.50 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 2.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.08 Other | | 0.08273 | | | 8.44 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 754348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754348 -520.94069 -520.94069 -21.662122 277.76435 -346.60087 3.8501492 -520.94069 0 754400 -520.94073 -520.94073 0.91733857 0.94655273 0.60991002 1.195553 -520.94073 0 754500 -520.94073 -520.94073 0.035113579 0.038923867 0.070508221 -0.004091351 -520.94073 0 754600 -520.94073 -520.94073 0.15076352 -0.03553332 0.24576953 0.24205433 -520.94073 0 754700 -520.94073 -520.94073 0.0067853335 0.060891299 -0.14001225 0.099476954 -520.94073 0 754800 -520.94073 -520.94073 -0.0081924506 -0.0090882007 -0.0086925815 -0.0067965697 -520.94073 0 754900 -520.94073 -520.94073 -7.5496198e-07 -2.6118389e-06 2.7186542e-06 -2.3717013e-06 -520.94073 0 754945 -520.94073 -520.94073 -5.0522761e-07 -4.0996028e-07 -1.1088651e-06 3.1425176e-09 -520.94073 0 Loop time of 0.599113 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.94069431 -520.94072721 -520.94072721 Force two-norm initial, final = 0.33265 1.45536e-09 Force max component initial, final = 0.259372 8.29897e-10 Final line search alpha, max atom move = 1 8.29897e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52986 | 0.52986 | 0.52986 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016408 | 0.016408 | 0.016408 | 0.0 | 2.74 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.09 Other | | 0.05219 | | | 8.71 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754945 -520.94922 -520.94922 -3.9383233 404.48956 -297.46024 -118.84428 -520.94922 0 755000 -520.94933 -520.94933 -33.921322 -46.667808 -35.926886 -19.169271 -520.94933 0 755100 -520.94933 -520.94933 1.5186166 1.6600787 0.66949309 2.226278 -520.94933 0 755200 -520.94933 -520.94933 -0.50105717 -0.76347746 -0.3609386 -0.37875545 -520.94933 0 755300 -520.94933 -520.94933 -0.070663747 -0.49525437 0.69377119 -0.41050807 -520.94933 0 755400 -520.94933 -520.94933 -0.17482808 -0.1752601 -0.15910069 -0.19012345 -520.94933 0 755500 -520.94933 -520.94933 4.1053489e-05 -4.4613907e-05 0.00011186783 5.5906541e-05 -520.94933 0 755596 -520.94933 -520.94933 -2.2707806e-08 -3.243756e-08 4.4713058e-07 -4.8281644e-07 -520.94933 0 Loop time of 0.687411 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 = -520.94922422 -520.949333552 -520.949333552 Force two-norm initial, final = 0.387379 4.96092e-10 Force max component initial, final = 0.302693 3.61318e-10 Final line search alpha, max atom move = 1 3.61318e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58993 | 0.58993 | 0.58993 | 0.0 | 85.82 Neigh | 0.01819 | 0.01819 | 0.01819 | 0.0 | 2.65 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.86 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.05889 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755596 -520.97016 -520.97016 43.973893 572.14081 -183.00226 -257.21687 -520.97016 0 755600 -520.97024 -520.97024 -205.92282 -52.943964 -306.62752 -258.19696 -520.97024 0 755700 -520.9705 -520.9705 7.883825 6.4639627 10.946733 6.2407794 -520.9705 0 755800 -520.97051 -520.97051 0.067875691 0.13663795 0.070387973 -0.0033988485 -520.97051 0 755900 -520.97051 -520.97051 0.20189165 0.26444194 0.21463262 0.1266004 -520.97051 0 755901 -520.97051 -520.97051 -0.037040396 0.10399183 -0.054494569 -0.16061845 -520.97051 0 Loop time of 0.37136 on 1 procs for 305 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 = -520.970164608 -520.970506964 -520.970506964 Force two-norm initial, final = 0.493139 0.000158342 Force max component initial, final = 0.428136 0.000120202 Final line search alpha, max atom move = 1 0.000120202 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28425 | 0.28425 | 0.28425 | 0.0 | 76.54 Neigh | 0.04607 | 0.04607 | 0.04607 | 0.0 | 12.41 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 3.27 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.08 Other | | 0.02855 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 755901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755901 -521.00466 -521.00466 162.03817 832.51214 -13.629046 -332.76858 -521.00466 0 756000 -521.00525 -521.00525 4.2714134 -2.1380496 8.3362063 6.6160834 -521.00525 0 756100 -521.00525 -521.00525 1.7543409 0.60163611 3.1089634 1.5524232 -521.00525 0 756200 -521.00525 -521.00525 1.8627565 3.1317281 -0.071611156 2.5281526 -521.00525 0 756300 -521.00525 -521.00525 -0.071207054 -0.17832912 -0.16675703 0.13146499 -521.00525 0 756400 -521.00525 -521.00525 -0.1780435 -0.1789076 -0.1948588 -0.16036411 -521.00525 0 756500 -521.00525 -521.00525 0.017067723 0.11049679 0.01038752 -0.069681138 -521.00525 0 756600 -521.00525 -521.00525 -0.0041419409 -0.006736222 0.02299872 -0.028688321 -521.00525 0 756700 -521.00525 -521.00525 -8.4793768e-05 -0.00026116683 0.00025350914 -0.00024672362 -521.00525 0 756800 -521.00525 -521.00525 -5.8981718e-08 -7.7742317e-07 1.207226e-06 -6.0674802e-07 -521.00525 0 756900 -521.00525 -521.00525 2.7456026e-08 2.8190613e-08 3.7084445e-08 1.709302e-08 -521.00525 0 756948 -521.00525 -521.00525 -1.4696277e-08 -2.4238912e-08 -3.8723186e-09 -1.5977599e-08 -521.00525 0 Loop time of 1.28587 on 1 procs for 1047 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 = -521.004662006 -521.005249422 -521.005249422 Force two-norm initial, final = 0.676779 2.45114e-11 Force max component initial, final = 0.62294 1.81323e-11 Final line search alpha, max atom move = 1 1.81323e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 86.48 Neigh | 0.015327 | 0.015327 | 0.015327 | 0.0 | 1.19 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 2.44 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.08 Other | | 0.1258 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 756948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756948 -521.05265 -521.05265 234.20262 989.54038 119.67098 -406.60349 -521.05265 0 757000 -521.05355 -521.05355 -5.5491182 -24.230154 19.897546 -12.314747 -521.05355 0 757100 -521.05357 -521.05357 0.27798161 0.89285312 0.10916059 -0.16806888 -521.05357 0 757200 -521.05357 -521.05357 0.060119799 0.11950313 -0.017857224 0.078713491 -521.05357 0 757300 -521.05357 -521.05357 0.032279164 0.3103765 -0.20091165 -0.012627357 -521.05357 0 757374 -521.05357 -521.05357 -0.0039250397 0.0054185163 -0.021818977 0.004625342 -521.05357 0 Loop time of 0.463907 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.052650603 -521.053573504 -521.053573504 Force two-norm initial, final = 0.813974 2.68447e-05 Force max component initial, final = 0.740415 1.63263e-05 Final line search alpha, max atom move = 1 1.63263e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 84.54 Neigh | 0.018521 | 0.018521 | 0.018521 | 0.0 | 3.99 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.08 Other | | 0.03906 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 757374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757374 -521.11145 -521.11145 155.86312 865.91624 146.237 -544.56387 -521.11145 0 757400 -521.11291 -521.11291 18.675076 12.242429 16.743946 27.038853 -521.11291 0 757500 -521.11301 -521.11301 -8.2991149 -10.438215 -8.6140583 -5.8450712 -521.11301 0 757600 -521.11301 -521.11301 -0.68386438 -0.54620659 -0.59828236 -0.90710418 -521.11301 0 757700 -521.11301 -521.11301 -0.94784061 -2.3242689 -0.0045196423 -0.51473332 -521.11301 0 757800 -521.11301 -521.11301 -0.004296586 -0.0035314092 -0.0033531689 -0.0060051799 -521.11301 0 757900 -521.11301 -521.11301 5.509045e-05 5.6968733e-05 5.2498949e-05 5.5803668e-05 -521.11301 0 758000 -521.11301 -521.11301 3.2988401e-08 6.3892319e-09 -4.0116549e-08 1.3269252e-07 -521.11301 0 758080 -521.11301 -521.11301 2.0903959e-08 1.5767781e-08 2.485611e-08 2.2087985e-08 -521.11301 0 Loop time of 0.782353 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.111447375 -521.11300963 -521.11300963 Force two-norm initial, final = 0.789414 2.83496e-11 Force max component initial, final = 0.647902 1.85975e-11 Final line search alpha, max atom move = 1 1.85975e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65833 | 0.65833 | 0.65833 | 0.0 | 84.15 Neigh | 0.0346 | 0.0346 | 0.0346 | 0.0 | 4.42 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 2.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06527 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 758080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758080 -521.17639 -521.17639 -54.440236 509.05946 80.740491 -753.12066 -521.17639 0 758100 -521.1786 -521.1786 -151.33914 -139.07725 -136.19956 -178.74061 -521.1786 0 758200 -521.17907 -521.17907 -0.5171289 -1.8482533 1.5654886 -1.268622 -521.17907 0 758300 -521.17907 -521.17907 -3.4217224 -2.0668367 -4.6006433 -3.5976873 -521.17907 0 758400 -521.17907 -521.17907 -0.040498967 -0.04443889 -0.033416438 -0.043641572 -521.17907 0 758500 -521.17907 -521.17907 -0.00028408929 -0.00050077896 -0.0007655248 0.00041403588 -521.17907 0 758600 -521.17907 -521.17907 -8.8927201e-07 -1.8720573e-06 4.9060918e-07 -1.2863679e-06 -521.17907 0 758700 -521.17907 -521.17907 2.5123539e-07 -5.2549215e-08 5.2546211e-07 2.8079328e-07 -521.17907 0 758789 -521.17907 -521.17907 7.440387e-10 3.7430027e-09 7.2163213e-10 -2.2325188e-09 -521.17907 0 Loop time of 0.796085 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.176391754 -521.179072806 -521.179072806 Force two-norm initial, final = 0.714854 3.93227e-12 Force max component initial, final = 0.563475 2.79965e-12 Final line search alpha, max atom move = 1 2.79965e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66607 | 0.66607 | 0.66607 | 0.0 | 83.67 Neigh | 0.039003 | 0.039003 | 0.039003 | 0.0 | 4.90 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 2.94 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.06681 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 758789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758789 -521.24296 -521.24296 -317.07284 84.43755 -23.003279 -1012.6528 -521.24296 0 758800 -521.24645 -521.24645 -1071.5524 -1319.555 -1154.399 -740.70317 -521.24645 0 758900 -521.24724 -521.24724 2.9219472 7.1659792 -4.7958207 6.395683 -521.24724 0 759000 -521.24724 -521.24724 -0.023920273 -0.021461538 -0.068760844 0.018461564 -521.24724 0 759100 -521.24724 -521.24724 -0.23883562 -0.27640981 -0.39672821 -0.043368858 -521.24724 0 759200 -521.24724 -521.24724 0.082193128 0.082582747 0.063400466 0.10059617 -521.24724 0 759300 -521.24724 -521.24724 -6.7804725e-07 -5.6081645e-06 1.3208978e-05 -9.6349551e-06 -521.24724 0 759400 -521.24724 -521.24724 -5.7958093e-08 5.4563954e-08 -1.5854501e-07 -6.9893219e-08 -521.24724 0 759439 -521.24724 -521.24724 -3.7419611e-09 3.8582828e-08 -2.7111111e-08 -2.26976e-08 -521.24724 0 Loop time of 0.835617 on 1 procs for 650 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 = -521.242955184 -521.247240858 -521.247240858 Force two-norm initial, final = 0.805321 4.37531e-11 Force max component initial, final = 0.75756 2.8855e-11 Final line search alpha, max atom move = 1 2.8855e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70424 | 0.70424 | 0.70424 | 0.0 | 84.28 Neigh | 0.035863 | 0.035863 | 0.035863 | 0.0 | 4.29 Comm | 0.036444 | 0.036444 | 0.036444 | 0.0 | 4.36 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.05828 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 759439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759439 -521.30822 -521.30822 -553.61963 -253.87422 -123.75804 -1283.2266 -521.30822 0 759500 -521.3141 -521.3141 17.580329 72.830301 -2.7479308 -17.341384 -521.3141 0 759600 -521.31433 -521.31433 15.698538 12.898596 14.639099 19.557918 -521.31433 0 759700 -521.31433 -521.31433 1.1270028 0.77155643 1.189518 1.419934 -521.31433 0 759800 -521.31433 -521.31433 0.0029057785 -0.012670015 0.010812856 0.010574494 -521.31433 0 759900 -521.31433 -521.31433 -0.00023611362 -0.00037253436 -0.00034945425 1.364775e-05 -521.31433 0 760000 -521.31433 -521.31433 1.7449792e-07 -6.2965481e-06 9.8963606e-05 -9.2143564e-05 -521.31433 0 760100 -521.31433 -521.31433 4.504468e-06 5.002712e-06 4.3101228e-06 4.2005694e-06 -521.31433 0 760127 -521.31433 -521.31433 -5.7031056e-07 -5.6925341e-07 -4.9473001e-07 -6.4694826e-07 -521.31433 0 Loop time of 0.919065 on 1 procs for 688 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 = -521.308219734 -521.314330487 -521.314330487 Force two-norm initial, final = 1.03099 8.65191e-10 Force max component initial, final = 0.959777 4.83919e-10 Final line search alpha, max atom move = 1 4.83919e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76664 | 0.76664 | 0.76664 | 0.0 | 83.42 Neigh | 0.039095 | 0.039095 | 0.039095 | 0.0 | 4.25 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 4.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.0742 | | | 8.07 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: 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 = 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 : 760127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760127 -521.37114 -521.37114 -700.07458 -388.94748 -204.02511 -1507.2511 -521.37114 0 760200 -521.37859 -521.37859 30.763768 34.94027 -18.253149 75.604182 -521.37859 0 760300 -521.37878 -521.37878 4.1340016 3.7082436 5.4189665 3.2747948 -521.37878 0 760400 -521.37878 -521.37878 1.792139 -2.962179 5.3030177 3.0355785 -521.37878 0 760500 -521.37878 -521.37878 0.030921147 -0.1427356 -0.054539532 0.29003858 -521.37878 0 760600 -521.37878 -521.37878 -2.9278205e-05 3.1359863e-06 -4.3616617e-05 -4.7353985e-05 -521.37878 0 760699 -521.37878 -521.37878 -5.2035073e-10 3.6745549e-08 -6.772227e-08 2.9415669e-08 -521.37878 0 Loop time of 0.784115 on 1 procs for 572 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 = -521.371143436 -521.378782376 -521.378782376 Force two-norm initial, final = 1.22312 6.37022e-11 Force max component initial, final = 1.12702 5.06189e-11 Final line search alpha, max atom move = 1 5.06189e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65366 | 0.65366 | 0.65366 | 0.0 | 83.36 Neigh | 0.061515 | 0.061515 | 0.061515 | 0.0 | 7.85 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 2.49 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.07 Other | | 0.04878 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760699 -521.43165 -521.43165 -754.47691 -327.73832 -273.58767 -1662.1047 -521.43165 0 760700 -521.4318 -521.4318 410.65602 689.40195 739.62637 -197.06025 -521.4318 0 760800 -521.44015 -521.44015 -51.422437 -48.58564 -64.222871 -41.458799 -521.44015 0 760900 -521.44018 -521.44018 0.11642989 -4.1508616 -1.7496854 6.2498366 -521.44018 0 761000 -521.44018 -521.44018 0.016952735 0.023280338 0.026267286 0.0013105819 -521.44018 0 761021 -521.44018 -521.44018 -0.0023264773 0.039528779 -0.042750706 -0.0037575049 -521.44018 0 Loop time of 0.447868 on 1 procs for 322 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 = -521.431648147 -521.440177196 -521.440177196 Force two-norm initial, final = 1.33176 5.18187e-05 Force max component initial, final = 1.24241 3.19431e-05 Final line search alpha, max atom move = 1 3.19431e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32636 | 0.32636 | 0.32636 | 0.0 | 72.87 Neigh | 0.077399 | 0.077399 | 0.077399 | 0.0 | 17.28 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 2.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.03076 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 87 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 : 761021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761021 -521.49036 -521.49036 -816.37921 -263.05017 -346.42311 -1839.6643 -521.49036 0 761100 -521.49949 -521.49949 -13.263644 -12.437129 -15.405455 -11.948348 -521.49949 0 761200 -521.49963 -521.49963 -1.0871358 -0.070266476 -0.39755001 -2.793591 -521.49963 0 761300 -521.49963 -521.49963 -0.033633 -0.090419927 -0.057811364 0.04733229 -521.49963 0 761400 -521.49963 -521.49963 0.094125367 0.10074892 0.11229894 0.069328235 -521.49963 0 761500 -521.49963 -521.49963 -8.9377234e-05 -8.4199138e-05 -6.3490893e-05 -0.00012044167 -521.49963 0 761568 -521.49963 -521.49963 -1.3372805e-07 -1.1340654e-07 -2.721224e-08 -2.6056537e-07 -521.49963 0 Loop time of 0.704974 on 1 procs for 547 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.490360786 -521.499629564 -521.499629564 Force two-norm initial, final = 1.45839 2.73134e-10 Force max component initial, final = 1.37468 1.94739e-10 Final line search alpha, max atom move = 1 1.94739e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55105 | 0.55105 | 0.55105 | 0.0 | 78.17 Neigh | 0.086455 | 0.086455 | 0.086455 | 0.0 | 12.26 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.61 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.07 Other | | 0.04842 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761568 -521.5515 -521.5515 -1073.5409 -617.06335 -435.21618 -2168.3432 -521.5515 0 761600 -521.56119 -521.56119 -344.78702 -122.09312 -695.28504 -216.98291 -521.56119 0 761700 -521.56236 -521.56236 -113.51453 -70.716216 -135.94894 -133.87842 -521.56236 0 761800 -521.56241 -521.56241 -17.250954 -36.807981 -15.990771 1.0458898 -521.56241 0 761900 -521.56241 -521.56241 1.2789011 1.2152449 1.4702411 1.1512174 -521.56241 0 762000 -521.56241 -521.56241 1.4559709 3.7930671 2.2043304 -1.6294848 -521.56241 0 762100 -521.56241 -521.56241 0.060313888 0.14057927 -0.33764119 0.37800358 -521.56241 0 762200 -521.56241 -521.56241 3.7975204e-05 -0.00031115815 0.0002151316 0.00020995216 -521.56241 0 762286 -521.56241 -521.56241 1.1427426e-06 6.3886694e-06 -1.7662066e-06 -1.1942349e-06 -521.56241 0 Loop time of 0.811271 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 = -521.551500841 -521.562412319 -521.562412319 Force two-norm initial, final = 1.75593 5.07267e-09 Force max component initial, final = 1.61971 4.77017e-09 Final line search alpha, max atom move = 1 4.77017e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 81.44 Neigh | 0.060242 | 0.060242 | 0.060242 | 0.0 | 7.43 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 3.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.06472 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 762286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762286 -521.62458 -521.62458 -1487.7651 -1432.6924 -522.71153 -2507.8914 -521.62458 0 762300 -521.63436 -521.63436 64.381372 230.83146 -262.38677 224.69942 -521.63436 0 762400 -521.63705 -521.63705 12.348715 17.751164 19.554207 -0.25922654 -521.63705 0 762500 -521.63708 -521.63708 4.9761265 6.6406928 5.8393676 2.4483191 -521.63708 0 762600 -521.63708 -521.63708 0.38735962 0.46440954 0.35809026 0.33957906 -521.63708 0 762700 -521.63708 -521.63708 -0.052131702 -0.029870318 -0.095341772 -0.031183015 -521.63708 0 762800 -521.63708 -521.63708 0.0017028119 0.0020496653 0.0016020918 0.0014566786 -521.63708 0 762900 -521.63708 -521.63708 1.9948559e-07 -2.5311636e-06 1.2989704e-06 1.8306499e-06 -521.63708 0 763000 -521.63708 -521.63708 5.8243371e-09 -4.5111403e-08 1.6625015e-08 4.5959399e-08 -521.63708 0 763023 -521.63708 -521.63708 9.2845414e-09 1.3907537e-08 6.9774462e-09 6.9686412e-09 -521.63708 0 Loop time of 0.843468 on 1 procs for 737 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 = -521.624583106 -521.637078575 -521.637078575 Force two-norm initial, final = 2.2269 1.84359e-11 Force max component initial, final = 1.87252 1.03808e-11 Final line search alpha, max atom move = 1 1.03808e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69016 | 0.69016 | 0.69016 | 0.0 | 81.82 Neigh | 0.058825 | 0.058825 | 0.058825 | 0.0 | 6.97 Comm | 0.025668 | 0.025668 | 0.025668 | 0.0 | 3.04 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.0679 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 125 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 : 763023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763023 -521.71209 -521.71209 -1597.1953 -1878.8077 -538.47033 -2374.3078 -521.71209 0 763100 -521.72201 -521.72201 -35.603747 -0.63967465 0.9014299 -107.073 -521.72201 0 763200 -521.72211 -521.72211 -0.074585887 -0.54913429 -1.589569 1.9149456 -521.72211 0 763300 -521.72211 -521.72211 0.17841937 0.35867535 -0.20944728 0.38603003 -521.72211 0 763400 -521.72211 -521.72211 -0.064919129 -0.08343567 -0.015834527 -0.09548719 -521.72211 0 763500 -521.72211 -521.72211 -0.00022501051 -0.00027561398 -0.00012696908 -0.00027244846 -521.72211 0 763600 -521.72211 -521.72211 -1.1793446e-06 -1.1615512e-06 -1.1795683e-06 -1.1969142e-06 -521.72211 0 763667 -521.72211 -521.72211 -2.4797045e-09 -4.5086647e-09 -1.3027157e-10 -2.8001771e-09 -521.72211 0 Loop time of 0.735498 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.712090524 -521.722114683 -521.722114683 Force two-norm initial, final = 2.32389 1.33698e-11 Force max component initial, final = 1.77181 3.36395e-12 Final line search alpha, max atom move = 1 3.36395e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59841 | 0.59841 | 0.59841 | 0.0 | 81.36 Neigh | 0.054281 | 0.054281 | 0.054281 | 0.0 | 7.38 Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 3.06 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.05957 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763667 -521.79084 -521.79084 -1090.1187 -1276.8491 -437.24277 -1556.2644 -521.79084 0 763700 -521.79476 -521.79476 -20.653615 -41.219416 -8.668029 -12.073399 -521.79476 0 763800 -521.79502 -521.79502 -10.769638 -2.7058143 -10.840724 -18.762377 -521.79502 0 763900 -521.79502 -521.79502 0.025616099 -0.069739948 0.03997122 0.10661703 -521.79502 0 764000 -521.79502 -521.79502 -0.043160608 -0.0098869007 -0.012519431 -0.10707549 -521.79502 0 764100 -521.79502 -521.79502 6.6572169e-05 0.00026273388 0.00015396598 -0.00021698336 -521.79502 0 764111 -521.79502 -521.79502 -0.010898652 -0.0058238172 -0.010112506 -0.016759632 -521.79502 0 Loop time of 0.519044 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.790839932 -521.795019379 -521.795019379 Force two-norm initial, final = 1.55711 1.53233e-05 Force max component initial, final = 1.16077 1.25004e-05 Final line search alpha, max atom move = 1 1.25004e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 80.72 Neigh | 0.041324 | 0.041324 | 0.041324 | 0.0 | 7.96 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.19 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.04171 | | | 8.04 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 = 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 : 764111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764111 -521.82674 -521.82674 -369.11119 -295.19102 -268.82216 -543.32037 -521.82674 0 764200 -521.82736 -521.82736 -8.4516991 -8.8526318 -6.2123588 -10.290107 -521.82736 0 764300 -521.82737 -521.82737 -0.81267497 -1.3272037 -1.0817292 -0.029091989 -521.82737 0 764400 -521.82737 -521.82737 -0.37038148 -0.10100143 -0.52662294 -0.48352006 -521.82737 0 764500 -521.82737 -521.82737 0.025955752 0.059171842 -0.022507571 0.041202985 -521.82737 0 764600 -521.82737 -521.82737 0.00010861659 3.2759014e-05 0.00012106135 0.00017202939 -521.82737 0 764700 -521.82737 -521.82737 4.841551e-08 3.6861812e-08 6.5922738e-08 4.246198e-08 -521.82737 0 764736 -521.82737 -521.82737 3.2530595e-08 2.678668e-08 4.0807486e-08 2.9997618e-08 -521.82737 0 Loop time of 0.675331 on 1 procs for 625 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 = -521.826743453 -521.827369516 -521.827369516 Force two-norm initial, final = 0.513119 4.90151e-11 Force max component initial, final = 0.405129 3.04253e-11 Final line search alpha, max atom move = 1 3.04253e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57117 | 0.57117 | 0.57117 | 0.0 | 84.58 Neigh | 0.026127 | 0.026127 | 0.026127 | 0.0 | 3.87 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05653 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 764736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764736 -521.80671 -521.80671 154.47659 270.23692 -57.528314 250.72116 -521.80671 0 764800 -521.8069 -521.8069 -8.239117 -3.3483414 -2.8610627 -18.507947 -521.8069 0 764900 -521.80691 -521.80691 -2.7128967 1.2283242 -4.2557353 -5.1112789 -521.80691 0 765000 -521.80691 -521.80691 0.20297694 0.04301387 0.1841737 0.38174324 -521.80691 0 765100 -521.80691 -521.80691 0.19579587 0.80670368 -0.80206636 0.5827503 -521.80691 0 765200 -521.80691 -521.80691 -0.021525885 -0.020288385 -0.020875569 -0.023413701 -521.80691 0 765300 -521.80691 -521.80691 -0.00011198178 -7.6221483e-05 -0.00018863731 -7.1086558e-05 -521.80691 0 765400 -521.80691 -521.80691 -3.9158183e-06 3.4914233e-05 -4.5142336e-05 -1.5193517e-06 -521.80691 0 765500 -521.80691 -521.80691 -1.3475579e-08 -1.1008526e-08 -8.2487568e-09 -2.1169455e-08 -521.80691 0 765600 -521.80691 -521.80691 8.3721414e-09 1.1530931e-08 -4.5908297e-09 1.8176323e-08 -521.80691 0 765662 -521.80691 -521.80691 -5.4841287e-08 -7.1462998e-08 -4.2265368e-08 -5.0795493e-08 -521.80691 0 Loop time of 0.964456 on 1 procs for 926 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 = -521.806708477 -521.806912278 -521.806912278 Force two-norm initial, final = 0.284143 7.41297e-11 Force max component initial, final = 0.201485 5.32811e-11 Final line search alpha, max atom move = 1 5.32811e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83242 | 0.83242 | 0.83242 | 0.0 | 86.31 Neigh | 0.022073 | 0.022073 | 0.022073 | 0.0 | 2.29 Comm | 0.027547 | 0.027547 | 0.027547 | 0.0 | 2.86 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.08139 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 765662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765662 -521.73979 -521.73979 524.70746 485.81374 235.35159 852.95706 -521.73979 0 765700 -521.74103 -521.74103 33.071494 13.369049 48.234033 37.611398 -521.74103 0 765800 -521.7411 -521.7411 -0.37572838 -2.7903317 -1.2484931 2.9116396 -521.7411 0 765900 -521.7411 -521.7411 0.91648435 1.0245623 1.6865783 0.038312399 -521.7411 0 766000 -521.7411 -521.7411 -1.860906 -1.5220543 -0.48179927 -3.5788645 -521.7411 0 766100 -521.7411 -521.7411 0.3053069 0.79374314 0.18136815 -0.059190589 -521.7411 0 766200 -521.7411 -521.7411 -0.00017404064 0.00048994615 -0.0010757392 6.3671137e-05 -521.7411 0 766300 -521.7411 -521.7411 1.4222255e-05 -0.00016512866 0.00013591206 7.188337e-05 -521.7411 0 766400 -521.7411 -521.7411 4.5351567e-07 3.0313375e-07 2.0081771e-07 8.5659556e-07 -521.7411 0 766450 -521.7411 -521.7411 4.8172932e-08 5.0351584e-08 2.6053863e-08 6.8113347e-08 -521.7411 0 Loop time of 0.853171 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.739792069 -521.741100516 -521.741100516 Force two-norm initial, final = 0.766814 8.89296e-11 Force max component initial, final = 0.635979 5.07851e-11 Final line search alpha, max atom move = 1 5.07851e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72372 | 0.72372 | 0.72372 | 0.0 | 84.83 Neigh | 0.032207 | 0.032207 | 0.032207 | 0.0 | 3.77 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 2.89 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.07167 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 766450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766450 -521.64674 -521.64674 875.52046 675.62855 588.91893 1362.0139 -521.64674 0 766500 -521.64986 -521.64986 -63.95019 -76.949627 -49.089199 -65.811742 -521.64986 0 766600 -521.64998 -521.64998 9.395127 14.232888 17.389175 -3.4366819 -521.64998 0 766700 -521.64998 -521.64998 -1.0909236 -0.71663155 -2.4543425 -0.10179674 -521.64998 0 766800 -521.64998 -521.64998 -0.058544594 -0.15258001 -0.024403508 0.0013497345 -521.64998 0 766900 -521.64998 -521.64998 -0.00019524244 -0.0002169443 -0.00031146728 -5.7315743e-05 -521.64998 0 766931 -521.64998 -521.64998 -1.1023696e-07 -1.0480984e-06 1.4037076e-06 -6.8632006e-07 -521.64998 0 Loop time of 0.564559 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.646744023 -521.649984707 -521.649984707 Force two-norm initial, final = 1.23489 1.71514e-09 Force max component initial, final = 1.01569 1.04713e-09 Final line search alpha, max atom move = 1 1.04713e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44038 | 0.44038 | 0.44038 | 0.0 | 78.00 Neigh | 0.062657 | 0.062657 | 0.062657 | 0.0 | 11.10 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 3.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.04318 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 118 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 : 766931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766931 -521.55174 -521.55174 1144.6853 858.28018 869.07679 1706.6988 -521.55174 0 767000 -521.55683 -521.55683 -15.685017 -23.048128 -4.8212329 -19.185691 -521.55683 0 767100 -521.55688 -521.55688 2.1908133 2.1864643 3.0476166 1.3383589 -521.55688 0 767200 -521.55689 -521.55689 0.014895121 0.024866881 0.033046495 -0.013228013 -521.55689 0 767241 -521.55689 -521.55689 -0.0075092736 -0.020423938 -0.025872723 0.02376884 -521.55689 0 Loop time of 0.394531 on 1 procs for 310 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 = -521.551738292 -521.556887276 -521.556887276 Force two-norm initial, final = 1.58546 3.50803e-05 Force max component initial, final = 1.2731 1.93081e-05 Final line search alpha, max atom move = 1 1.93081e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31939 | 0.31939 | 0.31939 | 0.0 | 80.95 Neigh | 0.033229 | 0.033229 | 0.033229 | 0.0 | 8.42 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 2.97 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.08 Other | | 0.02984 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 767241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767241 -521.47259 -521.47259 1165.6797 840.98923 938.56166 1717.4884 -521.47259 0 767300 -521.47778 -521.47778 -318.70387 -360.38815 -227.99689 -367.72655 -521.47778 0 767400 -521.47799 -521.47799 -5.3388967 -10.555955 -12.989332 7.5285971 -521.47799 0 767500 -521.47799 -521.47799 0.21988489 0.24435314 0.017529799 0.39777172 -521.47799 0 767600 -521.47799 -521.47799 0.0007675431 0.00062624786 0.00069467195 0.0009817095 -521.47799 0 767700 -521.47799 -521.47799 -2.3578432e-08 -2.0228212e-07 -9.9798444e-07 1.1295313e-06 -521.47799 0 767800 -521.47799 -521.47799 -1.0028312e-07 -1.0589916e-07 -1.2694198e-07 -6.8008224e-08 -521.47799 0 767836 -521.47799 -521.47799 -4.9533782e-08 -4.4327224e-08 -4.6916984e-08 -5.7357138e-08 -521.47799 0 Loop time of 0.719595 on 1 procs for 595 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 = -521.472588308 -521.477994994 -521.477994994 Force two-norm initial, final = 1.60751 6.92851e-11 Force max component initial, final = 1.28169 4.28056e-11 Final line search alpha, max atom move = 1 4.28056e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57331 | 0.57331 | 0.57331 | 0.0 | 79.67 Neigh | 0.068433 | 0.068433 | 0.068433 | 0.0 | 9.51 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 3.07 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.07 Other | | 0.05511 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 767836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767836 -521.41342 -521.41342 919.12081 566.22447 809.49616 1381.6418 -521.41342 0 767900 -521.41693 -521.41693 -9.5715436 -0.41524063 -17.367663 -10.931727 -521.41693 0 768000 -521.41711 -521.41711 -3.5432284 -4.5590967 -4.0407212 -2.0298673 -521.41711 0 768100 -521.41712 -521.41712 1.7809325 3.0866276 3.4827278 -1.226558 -521.41712 0 768200 -521.41712 -521.41712 -0.1629523 -0.19243808 -0.1519483 -0.14447051 -521.41712 0 768300 -521.41712 -521.41712 0.0017488433 0.0018929667 0.0014082753 0.0019452879 -521.41712 0 768400 -521.41712 -521.41712 -1.4213559e-05 -1.6697335e-05 -1.1333015e-05 -1.4610326e-05 -521.41712 0 768500 -521.41712 -521.41712 -5.7919372e-08 1.7937686e-08 1.8374436e-08 -2.1007024e-07 -521.41712 0 768518 -521.41712 -521.41712 -6.4113508e-09 6.9418582e-09 -1.3975007e-08 -1.2200904e-08 -521.41712 0 Loop time of 0.769006 on 1 procs for 682 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 = -521.413417749 -521.417118682 -521.417118682 Force two-norm initial, final = 1.2818 1.58034e-11 Force max component initial, final = 1.03156 1.04376e-11 Final line search alpha, max atom move = 1 1.04376e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63166 | 0.63166 | 0.63166 | 0.0 | 82.14 Neigh | 0.043126 | 0.043126 | 0.043126 | 0.0 | 5.61 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.96 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.07064 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768518 -521.36857 -521.36857 567.58074 198.54907 604.80337 899.38979 -521.36857 0 768600 -521.3702 -521.3702 -4.621467 0.77930473 -6.6906976 -7.9530081 -521.3702 0 768700 -521.37023 -521.37023 -3.9612076 -6.0255701 -5.5206745 -0.33737829 -521.37023 0 768800 -521.37023 -521.37023 0.13147414 0.13369976 0.13033086 0.1303918 -521.37023 0 768900 -521.37023 -521.37023 0.0058355664 0.050661268 0.021744242 -0.054898812 -521.37023 0 769000 -521.37023 -521.37023 0.065848119 0.08142473 0.047980514 0.068139112 -521.37023 0 769100 -521.37023 -521.37023 0.012475133 0.015801141 0.019581805 0.0020424519 -521.37023 0 769200 -521.37023 -521.37023 0.0013358994 0.001295068 0.0014230801 0.0012895501 -521.37023 0 769205 -521.37023 -521.37023 -0.00014180974 0.0038348202 -0.0046837085 0.00042345904 -521.37023 0 Loop time of 0.77913 on 1 procs for 687 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 = -521.368570038 -521.370234357 -521.370234357 Force two-norm initial, final = 0.831697 4.62418e-06 Force max component initial, final = 0.671773 3.49898e-06 Final line search alpha, max atom move = 1 3.49898e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64461 | 0.64461 | 0.64461 | 0.0 | 82.73 Neigh | 0.049119 | 0.049119 | 0.049119 | 0.0 | 6.30 Comm | 0.022887 | 0.022887 | 0.022887 | 0.0 | 2.94 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.06176 | | | 7.93 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: 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 = 100 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 : 769205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769205 -521.33235 -521.33235 276.76691 -72.321687 421.81282 480.80958 -521.33235 0 769300 -521.33282 -521.33282 39.760225 19.096885 71.55858 28.625211 -521.33282 0 769400 -521.33283 -521.33283 -1.1159613 -1.7058388 -2.036009 0.39396393 -521.33283 0 769500 -521.33283 -521.33283 -0.00058083116 -0.0018178214 0.0018491576 -0.0017738296 -521.33283 0 769600 -521.33283 -521.33283 -3.2308852e-07 1.9594212e-07 -9.3597837e-07 -2.2922931e-07 -521.33283 0 769700 -521.33283 -521.33283 -9.8468851e-09 -5.4740171e-09 -1.3319454e-08 -1.0747184e-08 -521.33283 0 769754 -521.33283 -521.33283 -3.6300533e-08 -3.4302427e-08 -4.1998558e-08 -3.2600615e-08 -521.33283 0 Loop time of 0.603681 on 1 procs for 549 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 = -521.332346906 -521.33282743 -521.33282743 Force two-norm initial, final = 0.484629 5.78253e-11 Force max component initial, final = 0.359222 3.13793e-11 Final line search alpha, max atom move = 1 3.13793e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4981 | 0.4981 | 0.4981 | 0.0 | 82.51 Neigh | 0.037691 | 0.037691 | 0.037691 | 0.0 | 6.24 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 3.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04921 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 769754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769754 -521.3031 -521.3031 115.074 -166.88551 282.40305 229.70445 -521.3031 0 769800 -521.30317 -521.30317 -2.6023165 0.56504489 8.5712606 -16.943255 -521.30317 0 769900 -521.30318 -521.30318 11.778843 11.029608 10.15849 14.148433 -521.30318 0 770000 -521.30318 -521.30318 -0.024471436 -0.033666267 -0.015288011 -0.024460031 -521.30318 0 770100 -521.30318 -521.30318 0.00046873843 0.00055339584 0.00075169828 0.00010112115 -521.30318 0 770113 -521.30318 -521.30318 4.340476e-06 -0.00014298743 0.00013981079 1.6198067e-05 -521.30318 0 Loop time of 0.403197 on 1 procs for 359 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 = -521.303096715 -521.303180841 -521.303180841 Force two-norm initial, final = 0.29996 6.07587e-07 Force max component initial, final = 0.211017 1.26641e-07 Final line search alpha, max atom move = 1 1.26641e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33409 | 0.33409 | 0.33409 | 0.0 | 82.86 Neigh | 0.023181 | 0.023181 | 0.023181 | 0.0 | 5.75 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 2.97 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.08 Other | | 0.03348 | | | 8.30 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: 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 = 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 : 770113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770113 -521.28196 -521.28196 43.650076 -143.9997 135.03251 139.91741 -521.28196 0 770200 -521.28201 -521.28201 0.10656454 0.11654118 0.076695835 0.12645659 -521.28201 0 770300 -521.28201 -521.28201 -0.0073526298 0.021394936 0.084393117 -0.12784594 -521.28201 0 770400 -521.28201 -521.28201 -0.00065492374 -0.0014590429 -0.000322682 -0.00018304633 -521.28201 0 770500 -521.28201 -521.28201 -0.0022126814 -0.0021444246 -0.00236123 -0.0021323897 -521.28201 0 770600 -521.28201 -521.28201 1.3866813e-08 1.7024164e-07 3.8996381e-08 -1.6763758e-07 -521.28201 0 770602 -521.28201 -521.28201 6.571087e-09 -2.7006765e-09 7.704015e-09 1.4709923e-08 -521.28201 0 Loop time of 0.519479 on 1 procs for 489 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 = -521.281957519 -521.282014115 -521.282014115 Force two-norm initial, final = 0.183797 3.2107e-11 Force max component initial, final = 0.107605 1.09918e-11 Final line search alpha, max atom move = 1 1.09918e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45061 | 0.45061 | 0.45061 | 0.0 | 86.74 Neigh | 0.0086908 | 0.0086908 | 0.0086908 | 0.0 | 1.67 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 2.81 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04501 | | | 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: 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 = 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 : 770602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770602 -521.27146 -521.27146 6.0525096 -82.452825 -54.706591 155.31694 -521.27146 0 770700 -521.27164 -521.27164 -3.6655942 -1.6080331 -5.1881074 -4.2006421 -521.27164 0 770800 -521.27164 -521.27164 0.026777118 -0.053882359 0.058673106 0.075540608 -521.27164 0 770900 -521.27164 -521.27164 -0.0012016981 -0.025486463 0.0019505166 0.019930852 -521.27164 0 770976 -521.27164 -521.27164 0.00012393881 -0.00064991006 0.0011837822 -0.0001620557 -521.27164 0 Loop time of 0.407938 on 1 procs for 374 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 = -521.271461956 -521.271635456 -521.271635456 Force two-norm initial, final = 0.150518 4.36439e-06 Force max component initial, final = 0.116063 9.97692e-07 Final line search alpha, max atom move = 1 9.97692e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35443 | 0.35443 | 0.35443 | 0.0 | 86.88 Neigh | 0.0056748 | 0.0056748 | 0.0056748 | 0.0 | 1.39 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.09 Other | | 0.03582 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 770976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770976 -521.27444 -521.27444 -33.898433 -37.072118 -262.56052 197.93734 -521.27444 0 771000 -521.27479 -521.27479 -1.4055273 -1.3898879 -1.8212191 -1.0054748 -521.27479 0 771100 -521.2748 -521.2748 0.1284103 0.17065423 0.050136239 0.16444042 -521.2748 0 771200 -521.2748 -521.2748 -0.001491175 -0.010053863 0.0034649597 0.0021153779 -521.2748 0 771300 -521.2748 -521.2748 1.6676838e-06 1.3765294e-06 2.3332562e-06 1.2932657e-06 -521.2748 0 771336 -521.2748 -521.2748 -4.3360585e-08 -2.321074e-08 -5.7963551e-08 -4.8907463e-08 -521.2748 0 Loop time of 0.606521 on 1 procs for 360 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 = -521.274440456 -521.274795995 -521.274795995 Force two-norm initial, final = 0.261865 6.11521e-11 Force max component initial, final = 0.1962 4.33156e-11 Final line search alpha, max atom move = 1 4.33156e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51161 | 0.51161 | 0.51161 | 0.0 | 84.35 Neigh | 0.0069394 | 0.0069394 | 0.0069394 | 0.0 | 1.14 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 3.79 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.05 Other | | 0.06459 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 771336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771336 -521.29184 -521.29184 -103.34996 -60.858945 -431.20471 182.01376 -521.29184 0 771400 -521.29239 -521.29239 -0.35795141 -0.6429358 -0.91194278 0.48102434 -521.29239 0 771500 -521.29239 -521.29239 -1.8702897 -1.00122 -2.5290704 -2.0805787 -521.29239 0 771600 -521.29239 -521.29239 -0.059403155 0.12660849 -0.0064188767 -0.29839907 -521.29239 0 771700 -521.29239 -521.29239 -0.0011581153 0.00083852056 0.0033311133 -0.0076439799 -521.29239 0 771800 -521.29239 -521.29239 0.0070970834 0.0068510693 0.0080620716 0.0063781092 -521.29239 0 771900 -521.29239 -521.29239 8.7760436e-06 7.8151855e-05 2.6239438e-06 -5.4447668e-05 -521.29239 0 772000 -521.29239 -521.29239 0.00013409978 0.00013374676 0.0001212497 0.00014730289 -521.29239 0 772100 -521.29239 -521.29239 -8.0594669e-08 9.6881341e-08 -1.6780508e-07 -1.7086027e-07 -521.29239 0 772138 -521.29239 -521.29239 5.9485257e-09 1.9715772e-08 1.3982257e-08 -1.5852451e-08 -521.29239 0 Loop time of 1.51261 on 1 procs for 802 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 = -521.291836016 -521.292393272 -521.292393272 Force two-norm initial, final = 0.368121 3.56704e-11 Force max component initial, final = 0.322207 1.47312e-11 Final line search alpha, max atom move = 1 1.47312e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 87.36 Neigh | 0.015879 | 0.015879 | 0.015879 | 0.0 | 1.05 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 2.48 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Other | | 0.1368 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 772138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772138 -521.32015 -521.32015 -178.98298 -145.91875 -483.18149 92.151305 -521.32015 0 772200 -521.32082 -521.32082 3.5809505 -3.405662 6.3458855 7.8026282 -521.32082 0 772300 -521.32082 -521.32082 -0.50026423 -1.74353 -1.214699 1.4574364 -521.32082 0 772400 -521.32082 -521.32082 0.0065819438 0.0069397253 0.0059595427 0.0068465635 -521.32082 0 772500 -521.32082 -521.32082 2.3831919e-06 3.0649642e-05 -2.2723507e-05 -7.7655885e-07 -521.32082 0 772600 -521.32082 -521.32082 -1.3772923e-08 -3.2958533e-09 -2.2775792e-08 -1.5247123e-08 -521.32082 0 772641 -521.32082 -521.32082 -1.3286245e-08 -2.2064554e-08 -9.0080365e-09 -8.7861434e-09 -521.32082 0 Loop time of 0.611025 on 1 procs for 503 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 = -521.320145203 -521.320823395 -521.320823395 Force two-norm initial, final = 0.399642 2.10564e-11 Force max component initial, final = 0.361021 1.64847e-11 Final line search alpha, max atom move = 1 1.64847e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50572 | 0.50572 | 0.50572 | 0.0 | 82.77 Neigh | 0.020185 | 0.020185 | 0.020185 | 0.0 | 3.30 Comm | 0.020306 | 0.020306 | 0.020306 | 0.0 | 3.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.07 Other | | 0.06422 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 772641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772641 -521.35024 -521.35024 -200.41572 -218.90232 -378.55736 -3.7874849 -521.35024 0 772700 -521.35079 -521.35079 12.36445 7.4241577 20.268049 9.4011424 -521.35079 0 772800 -521.35079 -521.35079 1.4736422 -3.9381655 11.932832 -3.5737395 -521.35079 0 772900 -521.35079 -521.35079 -0.23528498 -0.26025809 -0.20103625 -0.24456059 -521.35079 0 773000 -521.35079 -521.35079 3.9675843e-05 2.5151472e-05 -1.2550103e-06 9.5131067e-05 -521.35079 0 773100 -521.35079 -521.35079 4.7754125e-08 1.375998e-08 -4.8226438e-07 6.1176677e-07 -521.35079 0 773126 -521.35079 -521.35079 -1.5199258e-08 -2.6942062e-08 -1.5214966e-08 -3.4407458e-09 -521.35079 0 Loop time of 0.555484 on 1 procs for 485 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 = -521.350242462 -521.350794008 -521.350794008 Force two-norm initial, final = 0.341679 2.43093e-11 Force max component initial, final = 0.282822 2.01271e-11 Final line search alpha, max atom move = 1 2.01271e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45777 | 0.45777 | 0.45777 | 0.0 | 82.41 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 4.43 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.08 Other | | 0.05687 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 773126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773126 -521.36957 -521.36957 -137.45489 -191.21315 -183.45026 -37.701275 -521.36957 0 773200 -521.36979 -521.36979 -7.3741734 -5.536673 0.65596638 -17.241814 -521.36979 0 773300 -521.36979 -521.36979 2.6046491 2.3385897 0.4411421 5.0342155 -521.36979 0 773400 -521.36979 -521.36979 0.4124991 0.36153316 0.49860745 0.37735668 -521.36979 0 773500 -521.36979 -521.36979 0.51530332 -0.22331322 3.658869 -1.8896459 -521.36979 0 773600 -521.36979 -521.36979 0.00068746373 0.015846631 -0.019375586 0.0055913456 -521.36979 0 773700 -521.36979 -521.36979 -6.949786e-06 -5.935586e-06 -3.712804e-06 -1.1200968e-05 -521.36979 0 773800 -521.36979 -521.36979 -6.8453011e-08 -1.7647484e-07 8.0131407e-09 -3.6897336e-08 -521.36979 0 773827 -521.36979 -521.36979 -2.0302934e-08 -2.7299584e-08 -1.7118612e-08 -1.6490605e-08 -521.36979 0 Loop time of 1.25865 on 1 procs for 701 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 = -521.369573407 -521.369787974 -521.369787974 Force two-norm initial, final = 0.209335 3.07661e-11 Force max component initial, final = 0.142843 2.03931e-11 Final line search alpha, max atom move = 1 2.03931e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 83.70 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 0.84 Comm | 0.034909 | 0.034909 | 0.034909 | 0.0 | 2.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1588 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 773827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773827 -521.36863 -521.36863 16.361429 50.605765 -10.220142 8.6986636 -521.36863 0 773900 -521.36865 -521.36865 -0.026360319 -0.091924141 0.038380872 -0.025537688 -521.36865 0 774000 -521.36865 -521.36865 -0.091939221 -0.14467618 0.075046478 -0.20618796 -521.36865 0 774100 -521.36865 -521.36865 -0.47540129 -0.50467174 -0.38072954 -0.5408026 -521.36865 0 774200 -521.36865 -521.36865 0.059067879 -0.28187612 -0.07336406 0.53244382 -521.36865 0 774300 -521.36865 -521.36865 0.095040897 0.25295569 0.096585314 -0.064418315 -521.36865 0 774400 -521.36865 -521.36865 0.011256259 0.01628973 0.011466469 0.0060125769 -521.36865 0 774483 -521.36865 -521.36865 -0.0064697718 -0.008681497 -0.0065535468 -0.0041742716 -521.36865 0 Loop time of 0.776525 on 1 procs for 656 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 = -521.368628486 -521.368645583 -521.368645583 Force two-norm initial, final = 0.0434346 8.90157e-06 Force max component initial, final = 0.037802 6.48494e-06 Final line search alpha, max atom move = 1 6.48494e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68433 | 0.68433 | 0.68433 | 0.0 | 88.13 Neigh | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.11 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06952 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 774483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774483 -521.34763 -521.34763 250.475 526.96141 91.403961 133.05962 -521.34763 0 774500 -521.34811 -521.34811 26.152879 4.4878257 44.425285 29.545525 -521.34811 0 774600 -521.34816 -521.34816 6.0830875 21.813354 2.2149706 -5.7790624 -521.34816 0 774700 -521.34816 -521.34816 0.47673927 0.78218464 -0.75951642 1.4075496 -521.34816 0 774800 -521.34816 -521.34816 -0.47462869 0.028664595 -1.0458526 -0.40669802 -521.34816 0 774900 -521.34816 -521.34816 -0.014444734 -0.012944016 -0.011133001 -0.019257184 -521.34816 0 775000 -521.34816 -521.34816 0.00019790231 -0.001529767 0.0074440375 -0.0053205636 -521.34816 0 775100 -521.34816 -521.34816 -0.0044778573 -0.0016269492 -0.0020829001 -0.0097237226 -521.34816 0 775200 -521.34816 -521.34816 -1.6333558e-08 -1.1851943e-08 -1.1843289e-05 1.180614e-05 -521.34816 0 775300 -521.34816 -521.34816 -3.3105391e-08 -3.144866e-08 -3.5873714e-08 -3.1993798e-08 -521.34816 0 775367 -521.34816 -521.34816 7.4994356e-08 7.4182776e-08 7.448393e-08 7.6316362e-08 -521.34816 0 Loop time of 1.01837 on 1 procs for 884 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 = -521.347627163 -521.348163869 -521.348163869 Force two-norm initial, final = 0.422061 9.75418e-11 Force max component initial, final = 0.393637 5.70126e-11 Final line search alpha, max atom move = 1 5.70126e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88058 | 0.88058 | 0.88058 | 0.0 | 86.47 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 1.74 Comm | 0.028428 | 0.028428 | 0.028428 | 0.0 | 2.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.09052 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 775367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775367 -521.31674 -521.31674 396.74199 797.77171 126.64813 265.80613 -521.31674 0 775400 -521.31847 -521.31847 9.4759315 7.4886463 47.644936 -26.705788 -521.31847 0 775500 -521.31857 -521.31857 -1.6700232 -0.47683577 -1.0773638 -3.45587 -521.31857 0 775600 -521.31857 -521.31857 -0.42281617 -2.1605399 -0.54788322 1.4399746 -521.31857 0 775700 -521.31857 -521.31857 0.10013185 -0.22428923 0.54491228 -0.020227489 -521.31857 0 775800 -521.31857 -521.31857 -7.6217651e-05 0.0042465521 -0.010340722 0.0058655171 -521.31857 0 775900 -521.31857 -521.31857 -1.0901873e-06 -1.0856718e-06 -1.3060093e-06 -8.7888085e-07 -521.31857 0 775931 -521.31857 -521.31857 -5.1275824e-08 -2.2252117e-06 -9.0510468e-08 2.1618947e-06 -521.31857 0 Loop time of 1.16327 on 1 procs for 564 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 = -521.316741091 -521.318570453 -521.318570453 Force two-norm initial, final = 0.657499 2.33182e-09 Force max component initial, final = 0.596 1.66245e-09 Final line search alpha, max atom move = 1 1.66245e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0483 | 1.0483 | 1.0483 | 0.0 | 90.12 Neigh | 0.039544 | 0.039544 | 0.039544 | 0.0 | 3.40 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 1.73 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.05457 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 775931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775931 -521.28678 -521.28678 290.47115 441.22225 105.62851 324.56269 -521.28678 0 776000 -521.28956 -521.28956 49.54099 -34.401212 44.771016 138.25317 -521.28956 0 776100 -521.2896 -521.2896 -0.38976273 0.5074747 -0.7129894 -0.96377349 -521.2896 0 776200 -521.2896 -521.2896 -0.30722694 -0.14213288 -0.56299031 -0.21655764 -521.2896 0 776300 -521.2896 -521.2896 -0.12123255 0.92614715 0.70173471 -1.9915795 -521.2896 0 776400 -521.2896 -521.2896 7.6443363e-05 -4.4732525e-05 -0.00019510031 0.00046916292 -521.2896 0 776500 -521.2896 -521.2896 1.5950451e-07 -6.5832607e-07 4.6859924e-07 6.6824036e-07 -521.2896 0 776600 -521.2896 -521.2896 1.2759651e-08 1.3628301e-08 4.2931724e-09 2.0357479e-08 -521.2896 0 776604 -521.2896 -521.2896 8.5206928e-08 8.8519794e-08 1.2620804e-07 4.0892953e-08 -521.2896 0 Loop time of 1.15929 on 1 procs for 673 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 = -521.286779989 -521.289600382 -521.289600382 Force two-norm initial, final = 0.468302 1.30175e-10 Force max component initial, final = 0.3297 9.43341e-11 Final line search alpha, max atom move = 1 9.43341e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96749 | 0.96749 | 0.96749 | 0.0 | 83.46 Neigh | 0.072401 | 0.072401 | 0.072401 | 0.0 | 6.25 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 2.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.0924 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 776604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776604 -521.26066 -521.26066 80.834607 -177.77773 53.230875 367.05067 -521.26066 0 776700 -521.26398 -521.26398 10.434636 -44.227217 -30.10843 105.63955 -521.26398 0 776800 -521.264 -521.264 -1.121278 0.39788168 -0.50666884 -3.2550467 -521.264 0 776900 -521.264 -521.264 -0.87518227 -0.1919071 -1.2279051 -1.2057346 -521.264 0 777000 -521.264 -521.264 -0.59051185 0.24768642 -0.69559991 -1.3236221 -521.264 0 777100 -521.264 -521.264 -0.016337019 -0.031258065 0.015751245 -0.033504236 -521.264 0 777200 -521.264 -521.264 -0.0059903227 -0.012277392 -0.018785514 0.013091937 -521.264 0 777300 -521.264 -521.264 0.0070062043 -0.0036535873 0.0012156042 0.023456596 -521.264 0 777400 -521.264 -521.264 -3.0453617e-10 -3.4799066e-08 5.9590896e-08 -2.5705439e-08 -521.264 0 777452 -521.264 -521.264 6.2428184e-08 6.2268345e-08 6.5315162e-08 5.9701044e-08 -521.264 0 Loop time of 1.07479 on 1 procs for 848 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 = -521.260655656 -521.264001341 -521.264001341 Force two-norm initial, final = 0.387102 8.74417e-11 Force max component initial, final = 0.274339 4.88264e-11 Final line search alpha, max atom move = 1 4.88264e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89927 | 0.89927 | 0.89927 | 0.0 | 83.67 Neigh | 0.045601 | 0.045601 | 0.045601 | 0.0 | 4.24 Comm | 0.031527 | 0.031527 | 0.031527 | 0.0 | 2.93 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09722 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 777452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777452 -521.23657 -521.23657 34.548783 -401.94296 3.7778935 501.81141 -521.23657 0 777500 -521.24059 -521.24059 -96.302627 -108.06014 -110.95066 -69.897078 -521.24059 0 777600 -521.24069 -521.24069 -0.9871419 -0.43203097 -5.96732 3.4379252 -521.24069 0 777700 -521.24069 -521.24069 -0.059833624 0.7124444 -0.41515464 -0.47679064 -521.24069 0 777703 -521.24069 -521.24069 -0.021363981 -0.013906405 -0.11141637 0.061230831 -521.24069 0 Loop time of 0.366695 on 1 procs for 251 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 = -521.236574038 -521.240691812 -521.240691812 Force two-norm initial, final = 0.546635 0.000110808 Force max component initial, final = 0.375133 8.33044e-05 Final line search alpha, max atom move = 1 8.33044e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.265 | 0.265 | 0.265 | 0.0 | 72.27 Neigh | 0.059937 | 0.059937 | 0.059937 | 0.0 | 16.35 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.50 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.07 Other | | 0.0286 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 106 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 : 777703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777703 -521.21304 -521.21304 187.58435 -119.94281 -29.429188 712.12507 -521.21304 0 777800 -521.2182 -521.2182 3.1577719 29.675163 10.407471 -30.609318 -521.2182 0 777900 -521.21821 -521.21821 1.1506684 1.9227953 2.478923 -0.94971307 -521.21821 0 778000 -521.21821 -521.21821 0.83605538 -0.0027983401 1.0986858 1.4122787 -521.21821 0 778100 -521.21821 -521.21821 -0.11969181 1.6810815 -1.6828249 -0.35733202 -521.21821 0 778200 -521.21821 -521.21821 -0.00051578192 -0.0048493563 0.0046241698 -0.0013221593 -521.21821 0 778300 -521.21821 -521.21821 9.4867287e-09 -2.0495532e-07 7.7931695e-07 -5.4590145e-07 -521.21821 0 778335 -521.21821 -521.21821 -6.4210041e-08 -6.5393906e-08 -7.6245074e-08 -5.0991142e-08 -521.21821 0 Loop time of 0.98494 on 1 procs for 632 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.21303984 -521.218214559 -521.218214559 Force two-norm initial, final = 0.613569 8.96669e-11 Force max component initial, final = 0.532459 5.70232e-11 Final line search alpha, max atom move = 1 5.70232e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80445 | 0.80445 | 0.80445 | 0.0 | 81.68 Neigh | 0.048371 | 0.048371 | 0.048371 | 0.0 | 4.91 Comm | 0.037696 | 0.037696 | 0.037696 | 0.0 | 3.83 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.09357 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 778335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778335 -521.1891 -521.1891 336.50702 208.1129 -57.193964 858.60214 -521.1891 0 778400 -521.19469 -521.19469 72.241986 134.24734 108.63327 -26.154654 -521.19469 0 778500 -521.19479 -521.19479 29.655687 20.278078 53.412443 15.276541 -521.19479 0 778600 -521.19479 -521.19479 -0.12618383 -0.14067962 -0.16054436 -0.077327498 -521.19479 0 778683 -521.19479 -521.19479 -1.0788147e-05 2.1284226e-05 -8.4656354e-06 -4.5183031e-05 -521.19479 0 Loop time of 0.482549 on 1 procs for 348 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 = -521.189095757 -521.194790102 -521.194790102 Force two-norm initial, final = 0.728937 2.89602e-07 Force max component initial, final = 0.642142 5.75043e-08 Final line search alpha, max atom move = 1 5.75043e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37334 | 0.37334 | 0.37334 | 0.0 | 77.37 Neigh | 0.0519 | 0.0519 | 0.0519 | 0.0 | 10.76 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 3.29 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.04095 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 778683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778683 -521.16276 -521.16276 359.6795 313.8314 -92.01443 857.22154 -521.16276 0 778700 -521.1673 -521.1673 306.07992 631.62712 -7.2661476 293.87877 -521.1673 0 778800 -521.16794 -521.16794 55.932097 38.172431 25.02097 104.60289 -521.16794 0 778900 -521.16796 -521.16796 3.2594608 4.1259021 2.3848263 3.2676541 -521.16796 0 778945 -521.16796 -521.16796 0.09548985 0.14787495 0.044248514 0.09434609 -521.16796 0 Loop time of 0.397673 on 1 procs for 262 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 = -521.162762503 -521.167957267 -521.167957267 Force two-norm initial, final = 0.746705 0.000144715 Force max component initial, final = 0.641295 0.000110658 Final line search alpha, max atom move = 1 0.000110658 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28789 | 0.28789 | 0.28789 | 0.0 | 72.39 Neigh | 0.063921 | 0.063921 | 0.063921 | 0.0 | 16.07 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.45 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.07 Other | | 0.03178 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 106 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 : 778945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778945 -521.16797 -521.16797 -0.34089612 -0.057624223 -0.21681844 -0.74824571 -521.16797 0 779000 -521.16797 -521.16797 0.13385222 0.072597952 0.1501182 0.17884051 -521.16797 0 779100 -521.16797 -521.16797 0.051184046 0.05080728 0.060812177 0.04193268 -521.16797 0 779200 -521.16797 -521.16797 0.018546044 0.020374504 0.019277625 0.015986004 -521.16797 0 779295 -521.16797 -521.16797 -0.0014039289 -0.0024400254 0.0050888449 -0.0068606063 -521.16797 0 Loop time of 0.435245 on 1 procs for 350 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 = -521.167965792 -521.167965796 -521.167965796 Force two-norm initial, final = 0.000596433 9.5676e-06 Force max component initial, final = 0.000559924 5.1339e-06 Final line search alpha, max atom move = 1 5.1339e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38061 | 0.38061 | 0.38061 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 2.82 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.04189 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779295 -521.1318 -521.1318 226.77248 138.57166 -154.33734 696.08313 -521.1318 0 779300 -521.13429 -521.13429 -839.66347 -1381.6766 -1826.3562 689.04237 -521.13429 0 779400 -521.13566 -521.13566 0.98287062 1.7120503 -1.1363778 2.3729394 -521.13566 0 779500 -521.13566 -521.13566 2.3283782 1.3934367 5.608845 -0.017147147 -521.13566 0 779600 -521.13566 -521.13566 1.5847349 -0.33432286 1.1818613 3.9066663 -521.13566 0 779700 -521.13566 -521.13566 -0.062842981 -0.24248059 -0.20237156 0.25632321 -521.13566 0 779800 -521.13566 -521.13566 -0.54467661 -0.35683908 -0.045009903 -1.2321808 -521.13566 0 779900 -521.13566 -521.13566 -0.083094909 -0.080597824 -0.097482408 -0.071204495 -521.13566 0 780000 -521.13566 -521.13566 -0.12524896 -0.48706693 -0.17879898 0.29011902 -521.13566 0 780100 -521.13566 -521.13566 -0.0010498097 1.6583378e-05 -0.0019969903 -0.0011690222 -521.13566 0 780200 -521.13566 -521.13566 6.4435551e-05 0.00028431739 -0.00048312785 0.00039211712 -521.13566 0 780300 -521.13566 -521.13566 2.0122207e-05 1.3810392e-05 3.2482897e-05 1.407333e-05 -521.13566 0 780400 -521.13566 -521.13566 -1.1062874e-08 -7.2271006e-08 2.1351022e-07 -1.7442784e-07 -521.13566 0 780496 -521.13566 -521.13566 -1.0676509e-08 -2.5011581e-08 2.3902474e-09 -9.4081944e-09 -521.13566 0 Loop time of 1.60404 on 1 procs for 1201 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 = -521.131804208 -521.135661152 -521.135661152 Force two-norm initial, final = 0.602303 2.36429e-11 Force max component initial, final = 0.52089 1.87209e-11 Final line search alpha, max atom move = 1 1.87209e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.39 | 1.39 | 1.39 | 0.0 | 86.66 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 1.49 Comm | 0.04378 | 0.04378 | 0.04378 | 0.0 | 2.73 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.09 Other | | 0.1446 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 780496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780496 -521.0953 -521.0953 -32.67336 -256.99881 -254.9721 413.95083 -521.0953 0 780500 -521.09676 -521.09676 -76.769142 1010.5362 76.603566 -1317.4472 -521.09676 0 780600 -521.09759 -521.09759 -0.31663666 0.6615276 -2.4643609 0.85292332 -521.09759 0 780700 -521.09759 -521.09759 -0.040815566 -0.16467281 0.095694594 -0.053468481 -521.09759 0 780800 -521.09759 -521.09759 8.499674e-06 3.1219263e-05 7.269641e-05 -7.8416651e-05 -521.09759 0 780900 -521.09759 -521.09759 -1.9079581e-08 -2.3037668e-08 -7.0618527e-08 3.6417454e-08 -521.09759 0 780971 -521.09759 -521.09759 5.7980007e-08 8.7975678e-08 -2.021681e-08 1.0618115e-07 -521.09759 0 Loop time of 0.635273 on 1 procs for 475 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 = -521.095302517 -521.097588295 -521.097588295 Force two-norm initial, final = 0.461455 1.06823e-10 Force max component initial, final = 0.309832 7.94665e-11 Final line search alpha, max atom move = 1 7.94665e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53985 | 0.53985 | 0.53985 | 0.0 | 84.98 Neigh | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.42 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 2.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.05507 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 780971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780971 -521.05505 -521.05505 -334.44053 -716.02047 -379.42371 92.122584 -521.05505 0 781000 -521.05611 -521.05611 24.596827 -25.12001 35.872222 63.038268 -521.05611 0 781100 -521.05614 -521.05614 -4.4487402 -6.4835133 -5.5744522 -1.2882551 -521.05614 0 781200 -521.05614 -521.05614 -5.6736787 -9.5452258 -5.2140302 -2.2617802 -521.05614 0 781300 -521.05614 -521.05614 -1.6228413 -0.0096380208 -1.4726374 -3.3862485 -521.05614 0 781400 -521.05614 -521.05614 -0.14309433 1.1494295 -1.4663175 -0.11239506 -521.05614 0 781500 -521.05614 -521.05614 -0.053850811 -0.31572012 -0.076207818 0.2303755 -521.05614 0 781600 -521.05614 -521.05614 0.52189878 0.41452184 0.57581464 0.57535988 -521.05614 0 781700 -521.05614 -521.05614 -0.0010360021 0.23295884 0.0142022 -0.25026905 -521.05614 0 781800 -521.05614 -521.05614 0.041925663 -0.031095317 0.06337117 0.093501136 -521.05614 0 781900 -521.05614 -521.05614 -0.034323687 0.035533372 -0.11518343 -0.023321006 -521.05614 0 781906 -521.05614 -521.05614 -0.2430634 -0.34706047 -0.26064172 -0.12148802 -521.05614 0 Loop time of 1.65161 on 1 procs for 935 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 = -521.05505158 -521.056141292 -521.056141292 Force two-norm initial, final = 0.629302 0.000352901 Force max component initial, final = 0.535983 0.000259833 Final line search alpha, max atom move = 1 0.000259833 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 83.94 Neigh | 0.080518 | 0.080518 | 0.080518 | 0.0 | 4.88 Comm | 0.066468 | 0.066468 | 0.066468 | 0.0 | 4.02 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.06 Other | | 0.1171 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 781906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781906 -521.01564 -521.01564 -553.0638 -1012.8552 -485.48513 -160.85112 -521.01564 0 782000 -521.01612 -521.01612 0.55695162 1.2381223 0.55887777 -0.12614524 -521.01612 0 782100 -521.01612 -521.01612 1.2192543 1.0046175 1.7957264 0.85741894 -521.01612 0 782200 -521.01612 -521.01612 0.0047102072 0.1431444 -0.2514761 0.12246232 -521.01612 0 782300 -521.01612 -521.01612 0.0074201495 -0.0036691881 0.013438996 0.012490641 -521.01612 0 782400 -521.01612 -521.01612 1.2743672e-05 -1.7216465e-07 3.442172e-05 3.9814616e-06 -521.01612 0 782500 -521.01612 -521.01612 -1.725621e-08 6.9427125e-08 -1.4095328e-08 -1.0710043e-07 -521.01612 0 782509 -521.01612 -521.01612 -9.4448773e-09 2.8469657e-09 -1.8268306e-08 -1.2913292e-08 -521.01612 0 Loop time of 1.10253 on 1 procs for 603 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 = -521.015636609 -521.016121394 -521.016121394 Force two-norm initial, final = 0.855817 2.32123e-11 Force max component initial, final = 0.758178 1.36736e-11 Final line search alpha, max atom move = 1 1.36736e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9446 | 0.9446 | 0.9446 | 0.0 | 85.68 Neigh | 0.0098901 | 0.0098901 | 0.0098901 | 0.0 | 0.90 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.1129 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 782509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782509 -520.98223 -520.98223 -562.42855 -928.26474 -514.60505 -244.41585 -520.98223 0 782600 -520.98249 -520.98249 0.43709526 0.46156304 0.60695302 0.24276971 -520.98249 0 782700 -520.98249 -520.98249 -0.068334217 0.085168183 -0.056921919 -0.23324892 -520.98249 0 782797 -520.98249 -520.98249 0.085280776 0.062377454 0.0017217283 0.19174315 -520.98249 0 Loop time of 0.395084 on 1 procs for 288 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 = -520.982230535 -520.982487124 -520.982487124 Force two-norm initial, final = 0.818663 0.000210646 Force max component initial, final = 0.69479 0.000143488 Final line search alpha, max atom move = 1 0.000143488 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 81.96 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 3.61 Comm | 0.0094173 | 0.0094173 | 0.0094173 | 0.0 | 2.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.08 Other | | 0.04721 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 782797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782797 -520.95788 -520.95788 -368.8089 -490.89712 -461.05054 -154.47905 -520.95788 0 782800 -520.9579 -520.9579 71.568461 93.613751 88.235455 32.856176 -520.9579 0 782900 -520.95802 -520.95802 -0.20888017 -0.33029824 -0.30512658 0.0087843109 -520.95802 0 783000 -520.95802 -520.95802 -0.74293904 -0.63660919 -0.63897336 -0.95323458 -520.95802 0 783100 -520.95802 -520.95802 -1.3997366 -1.1696898 -1.0780136 -1.9515062 -520.95802 0 783200 -520.95802 -520.95802 -0.21319411 -0.34556299 -0.73158285 0.43756352 -520.95802 0 783300 -520.95802 -520.95802 0.41233824 0.27391315 0.45219613 0.51090544 -520.95802 0 783400 -520.95802 -520.95802 0.0097966196 0.049277486 -0.021333463 0.0014458358 -520.95802 0 783500 -520.95802 -520.95802 0.0046414502 -0.043201467 0.017134463 0.039991355 -520.95802 0 783600 -520.95802 -520.95802 -2.6804086e-05 -2.8425725e-05 -2.5582988e-05 -2.6403545e-05 -520.95802 0 783654 -520.95802 -520.95802 3.4884489e-07 4.3335943e-07 2.5553681e-07 3.5763843e-07 -520.95802 0 Loop time of 0.919936 on 1 procs for 857 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 = -520.957878858 -520.958022177 -520.958022177 Force two-norm initial, final = 0.520392 4.67458e-10 Force max component initial, final = 0.367383 3.24321e-10 Final line search alpha, max atom move = 1 3.24321e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79218 | 0.79218 | 0.79218 | 0.0 | 86.11 Neigh | 0.021098 | 0.021098 | 0.021098 | 0.0 | 2.29 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07936 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 783654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783654 -520.94376 -520.94376 -137.94855 -6.3120728 -389.72205 -17.811514 -520.94376 0 783700 -520.94384 -520.94384 -0.65488182 -0.49082426 -0.48095113 -0.99287008 -520.94384 0 783800 -520.94384 -520.94384 -0.97149207 -0.68742704 -1.4634418 -0.76360733 -520.94384 0 783900 -520.94384 -520.94384 -1.5481683 -2.3491891 -0.42131581 -1.8740001 -520.94384 0 784000 -520.94384 -520.94384 -0.84764449 -1.4554279 -0.84909186 -0.23841366 -520.94384 0 784100 -520.94384 -520.94384 -0.088308073 -0.12006407 -0.16095695 0.016096806 -520.94384 0 784200 -520.94384 -520.94384 -0.0063712738 0.056976904 -0.11144082 0.035350093 -520.94384 0 784300 -520.94384 -520.94384 0.026605235 0.11027562 0.020959538 -0.051419453 -520.94384 0 784400 -520.94384 -520.94384 0.033255792 0.068236598 0.0027253434 0.028805435 -520.94384 0 784500 -520.94384 -520.94384 9.2097072e-05 0.00014360134 -7.0035271e-06 0.0001396934 -520.94384 0 784600 -520.94384 -520.94384 -2.5704126e-08 1.1718648e-08 -1.2970909e-08 -7.5860116e-08 -520.94384 0 784700 -520.94384 -520.94384 6.198015e-08 4.4913104e-08 9.2299943e-08 4.8727403e-08 -520.94384 0 784703 -520.94384 -520.94384 2.1346798e-09 -4.8727338e-09 1.5371532e-08 -4.0947587e-09 -520.94384 0 Loop time of 1.14613 on 1 procs for 1049 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 = -520.943760251 -520.943844246 -520.943844246 Force two-norm initial, final = 0.294771 1.56646e-11 Force max component initial, final = 0.291643 1.15041e-11 Final line search alpha, max atom move = 1 1.15041e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99176 | 0.99176 | 0.99176 | 0.0 | 86.53 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 1.72 Comm | 0.032215 | 0.032215 | 0.032215 | 0.0 | 2.81 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.09 Other | | 0.1012 | | | 8.83 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 784703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784703 -520.94073 -520.94073 -21.1988 279.02538 -346.22598 3.6042008 -520.94073 0 784800 -520.94077 -520.94077 0.87146153 1.2737993 0.84952453 0.4910608 -520.94077 0 784900 -520.94077 -520.94077 0.21527287 0.38893263 0.093558135 0.16332784 -520.94077 0 785000 -520.94077 -520.94077 0.49436218 0.75507636 0.22494102 0.50306915 -520.94077 0 785100 -520.94077 -520.94077 0.047724001 -0.026243603 0.16518947 0.0042261392 -520.94077 0 785200 -520.94077 -520.94077 0.019894873 0.051110003 -0.062383773 0.07095839 -520.94077 0 785300 -520.94077 -520.94077 0.012418474 0.0094866001 0.030693539 -0.0029247165 -520.94077 0 785400 -520.94077 -520.94077 0.0020329804 -0.0020155787 -0.0088772537 0.016991774 -520.94077 0 785500 -520.94077 -520.94077 -2.2786329e-06 -2.4940514e-05 -1.069901e-05 2.8803625e-05 -520.94077 0 785600 -520.94077 -520.94077 -1.6196992e-07 -3.2850466e-07 -1.0913483e-07 -4.8270281e-08 -520.94077 0 785616 -520.94077 -520.94077 7.1384215e-09 1.9540158e-08 -1.8057075e-08 1.9932181e-08 -520.94077 0 Loop time of 1.00556 on 1 procs for 913 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 = -520.940734403 -520.940767171 -520.940767171 Force two-norm initial, final = 0.333014 2.82825e-11 Force max component initial, final = 0.259092 1.49157e-11 Final line search alpha, max atom move = 1 1.49157e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88643 | 0.88643 | 0.88643 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 3.13 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.08664 | | | 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785616 -520.94935 -520.94935 -3.6601609 405.447 -296.75752 -119.66996 -520.94935 0 785700 -520.94946 -520.94946 -1.0801041 -0.48677273 0.53295939 -3.2864989 -520.94946 0 785800 -520.94946 -520.94946 0.026818514 -0.094041607 0.1025278 0.071969349 -520.94946 0 785803 -520.94946 -520.94946 -0.0075426367 -0.0084382832 -0.12650302 0.11231339 -520.94946 0 Loop time of 0.209281 on 1 procs for 187 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.949348373 -520.949458806 -520.949458806 Force two-norm initial, final = 0.387799 0.000128839 Force max component initial, final = 0.303409 9.46734e-05 Final line search alpha, max atom move = 1 9.46734e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16693 | 0.16693 | 0.16693 | 0.0 | 79.77 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 9.15 Comm | 0.0065866 | 0.0065866 | 0.0065866 | 0.0 | 3.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.08 Other | | 0.0164 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 785803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785803 -520.97038 -520.97038 44.760474 573.86479 -181.91069 -257.67268 -520.97038 0 785900 -520.97072 -520.97072 -5.1815829 -6.3895238 -2.4870115 -6.6682135 -520.97072 0 786000 -520.97072 -520.97072 -4.2660471 -3.1914599 -6.2214902 -3.3851911 -520.97072 0 786100 -520.97072 -520.97072 -2.7038547 -2.9201391 -1.8499201 -3.3415049 -520.97072 0 786200 -520.97072 -520.97072 0.52421699 0.76664319 0.98848306 -0.18247529 -520.97072 0 786300 -520.97072 -520.97072 -0.016998259 -0.041129249 0.0062822552 -0.016147782 -520.97072 0 786400 -520.97072 -520.97072 -0.00032373297 -0.00032437265 -0.00033356141 -0.00031326484 -520.97072 0 786500 -520.97072 -520.97072 -5.0865351e-07 -5.3535276e-07 -4.5248432e-07 -5.3812345e-07 -520.97072 0 786585 -520.97072 -520.97072 1.0500202e-09 -5.0947241e-09 9.6988282e-09 -1.4540437e-09 -520.97072 0 Loop time of 0.823177 on 1 procs for 782 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 = -520.970379601 -520.970723761 -520.970723761 Force two-norm initial, final = 0.494191 1.23697e-11 Force max component initial, final = 0.429426 7.25796e-12 Final line search alpha, max atom move = 1 7.25796e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70038 | 0.70038 | 0.70038 | 0.0 | 85.08 Neigh | 0.029451 | 0.029451 | 0.029451 | 0.0 | 3.58 Comm | 0.023578 | 0.023578 | 0.023578 | 0.0 | 2.86 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.06889 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 786585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786585 -521.00497 -521.00497 162.93935 834.12071 -12.329039 -332.97363 -521.00497 0 786600 -521.00547 -521.00547 75.736338 199.02342 40.424898 -12.239298 -521.00547 0 786700 -521.00556 -521.00556 -0.79104982 -0.010321577 -0.51368566 -1.8491422 -521.00556 0 786800 -521.00556 -521.00556 1.1056404 0.73651641 1.4307223 1.1496826 -521.00556 0 786900 -521.00556 -521.00556 -0.039020078 -0.041804749 -0.036977817 -0.038277668 -521.00556 0 787000 -521.00556 -521.00556 -0.00021352892 -0.0076798016 0.0038278513 0.0032113636 -521.00556 0 787100 -521.00556 -521.00556 0.00011479543 0.00015585244 1.3115484e-05 0.00017541838 -521.00556 0 787199 -521.00556 -521.00556 9.0743767e-09 -5.3673656e-08 8.9174049e-08 -8.2772635e-09 -521.00556 0 Loop time of 0.657107 on 1 procs for 614 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 = -521.004973108 -521.00556208 -521.00556208 Force two-norm initial, final = 0.677951 8.93348e-11 Force max component initial, final = 0.624144 6.67284e-11 Final line search alpha, max atom move = 1 6.67284e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.551 | 0.551 | 0.551 | 0.0 | 83.85 Neigh | 0.032199 | 0.032199 | 0.032199 | 0.0 | 4.90 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.05396 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 787199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787199 -521.05305 -521.05305 234.10202 989.49951 120.22797 -407.42143 -521.05305 0 787200 -521.05316 -521.05316 -532.05494 -325.34796 -564.741 -706.07587 -521.05316 0 787300 -521.05397 -521.05397 -3.1181037 -11.710318 3.815006 -1.4589996 -521.05397 0 787400 -521.05397 -521.05397 0.039513957 0.055416323 0.029904549 0.033220997 -521.05397 0 787422 -521.05397 -521.05397 0.048385504 -0.034922464 0.20675333 -0.026674351 -521.05397 0 Loop time of 0.284071 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.053046063 -521.053972315 -521.053972315 Force two-norm initial, final = 0.814258 0.000183948 Force max component initial, final = 0.740385 0.000154706 Final line search alpha, max atom move = 1 0.000154706 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21417 | 0.21417 | 0.21417 | 0.0 | 75.39 Neigh | 0.038868 | 0.038868 | 0.038868 | 0.0 | 13.68 Comm | 0.0093434 | 0.0093434 | 0.0093434 | 0.0 | 3.29 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.08 Other | | 0.0214 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 787422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787422 -521.1119 -521.1119 154.68854 863.80142 146.2196 -545.95541 -521.1119 0 787500 -521.11346 -521.11346 14.020827 8.5840844 13.526454 19.951942 -521.11346 0 787600 -521.11347 -521.11347 -0.81641879 0.7110578 -1.7420004 -1.4183138 -521.11347 0 787700 -521.11347 -521.11347 -0.57967971 -0.21827173 -0.77328594 -0.74748146 -521.11347 0 787800 -521.11347 -521.11347 -0.23594314 0.56035229 -0.32174721 -0.9464345 -521.11347 0 787900 -521.11347 -521.11347 -0.30376347 -0.33244319 -0.30531185 -0.27353535 -521.11347 0 787978 -521.11347 -521.11347 -0.03875713 0.014350047 -0.11774022 -0.012881213 -521.11347 0 Loop time of 0.604148 on 1 procs for 556 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 = -521.111898261 -521.113466508 -521.113466508 Force two-norm initial, final = 0.788715 0.000122381 Force max component initial, final = 0.646319 8.8094e-05 Final line search alpha, max atom move = 1 8.8094e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50617 | 0.50617 | 0.50617 | 0.0 | 83.78 Neigh | 0.028958 | 0.028958 | 0.028958 | 0.0 | 4.79 Comm | 0.017861 | 0.017861 | 0.017861 | 0.0 | 2.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.08 Other | | 0.05055 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 787978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787978 -521.17686 -521.17686 -56.307205 506.01945 79.951258 -754.89232 -521.17686 0 788000 -521.17906 -521.17906 -39.29352 0.91997406 -98.142647 -20.657887 -521.17906 0 788100 -521.17955 -521.17955 12.641724 15.522217 11.684378 10.718576 -521.17955 0 788200 -521.17955 -521.17955 -0.86517051 -1.1609368 -0.82517441 -0.60940029 -521.17955 0 788300 -521.17955 -521.17955 -0.1144028 -0.16267443 -0.14178481 -0.038749154 -521.17955 0 788301 -521.17955 -521.17955 0.13215094 0.029454383 0.054049868 0.31294856 -521.17955 0 Loop time of 0.385184 on 1 procs for 323 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 = -521.176862247 -521.179553282 -521.179553282 Force two-norm initial, final = 0.714758 0.000265876 Force max component initial, final = 0.5648 0.000234183 Final line search alpha, max atom move = 1 0.000234183 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30797 | 0.30797 | 0.30797 | 0.0 | 79.95 Neigh | 0.033978 | 0.033978 | 0.033978 | 0.0 | 8.82 Comm | 0.011851 | 0.011851 | 0.011851 | 0.0 | 3.08 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.08 Other | | 0.03095 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 788301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788301 -521.24342 -521.24342 -318.7954 81.599589 -23.676195 -1014.3096 -521.24342 0 788400 -521.24771 -521.24771 -0.028856713 -1.1318133 -0.73435893 1.7796021 -521.24771 0 788500 -521.24772 -521.24772 0.16114631 -1.246245 1.098895 0.630789 -521.24772 0 788600 -521.24772 -521.24772 0.059597409 0.090140309 0.038398458 0.050253458 -521.24772 0 788700 -521.24772 -521.24772 0.00038340342 0.00015375129 0.00059325499 0.00040320397 -521.24772 0 788800 -521.24772 -521.24772 -1.2634142e-06 8.2829689e-06 -3.8393442e-06 -8.2338674e-06 -521.24772 0 788877 -521.24772 -521.24772 9.3597925e-10 -1.3222632e-08 -5.46138e-08 7.064437e-08 -521.24772 0 Loop time of 0.623517 on 1 procs for 576 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 = -521.243420134 -521.247717246 -521.247717246 Force two-norm initial, final = 0.806443 7.72178e-11 Force max component initial, final = 0.758799 5.28545e-11 Final line search alpha, max atom move = 1 5.28545e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52865 | 0.52865 | 0.52865 | 0.0 | 84.78 Neigh | 0.023151 | 0.023151 | 0.023151 | 0.0 | 3.71 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05207 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 788877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788877 -521.30866 -521.30866 -554.96641 -255.57995 -124.337 -1284.9823 -521.30866 0 788900 -521.31386 -521.31386 -189.78734 -471.66054 -45.93719 -51.764294 -521.31386 0 789000 -521.31477 -521.31477 -27.209149 -54.088933 21.94419 -49.482703 -521.31477 0 789100 -521.31479 -521.31479 -4.7966841 -10.188221 -0.58064943 -3.6211818 -521.31479 0 789200 -521.31479 -521.31479 0.28820745 0.24669804 0.44371127 0.17421305 -521.31479 0 789300 -521.31479 -521.31479 0.0015438207 -0.0029040565 -0.0029383211 0.01047384 -521.31479 0 789400 -521.31479 -521.31479 1.5766635e-05 3.0050943e-06 2.2494872e-06 4.2045324e-05 -521.31479 0 789500 -521.31479 -521.31479 4.6595947e-08 9.2093228e-08 1.1714878e-07 -6.9454165e-08 -521.31479 0 789515 -521.31479 -521.31479 -5.8668589e-08 -7.2683117e-08 -5.938589e-08 -4.3936761e-08 -521.31479 0 Loop time of 0.724507 on 1 procs for 638 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 = -521.308663471 -521.314786323 -521.314786323 Force two-norm initial, final = 1.03257 7.85563e-11 Force max component initial, final = 0.961089 5.43454e-11 Final line search alpha, max atom move = 1 5.43454e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60599 | 0.60599 | 0.60599 | 0.0 | 83.64 Neigh | 0.03634 | 0.03634 | 0.03634 | 0.0 | 5.02 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 2.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06016 | | | 8.30 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: 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 = 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 : 789515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789515 -521.37156 -521.37156 -700.67785 -389.08682 -204.46165 -1508.4851 -521.37156 0 789600 -521.3791 -521.3791 -8.5678501 -13.274172 -3.5162752 -8.9131024 -521.3791 0 789700 -521.37921 -521.37921 0.91996119 1.0362624 0.61429964 1.1093216 -521.37921 0 789800 -521.37921 -521.37921 -5.4587945 -11.325842 -2.5952212 -2.4553198 -521.37921 0 789900 -521.37921 -521.37921 -0.22239125 -0.57272546 -0.1217182 0.02726993 -521.37921 0 790000 -521.37921 -521.37921 1.19464 0.84564576 2.0255841 0.71269 -521.37921 0 790100 -521.37921 -521.37921 0.17010413 0.083873235 0.44619444 -0.019755294 -521.37921 0 790200 -521.37921 -521.37921 0.22890684 -0.051382649 0.64636092 0.091742248 -521.37921 0 790300 -521.37921 -521.37921 0.0064259088 0.0078134452 -0.030438754 0.041903035 -521.37921 0 790400 -521.37921 -521.37921 0.028761562 0.024459732 0.050793835 0.01103112 -521.37921 0 790444 -521.37921 -521.37921 -0.0038350313 -0.0014721383 0.0036337492 -0.013666705 -521.37921 0 Loop time of 1.39587 on 1 procs for 929 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 = -521.371564176 -521.379211163 -521.379211163 Force two-norm initial, final = 1.22407 1.79238e-05 Force max component initial, final = 1.12794 1.02199e-05 Final line search alpha, max atom move = 1 1.02199e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 80.13 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 8.39 Comm | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.42 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.07 Other | | 0.1255 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790444 -521.43205 -521.43205 -754.63986 -326.93344 -273.98342 -1663.0027 -521.43205 0 790500 -521.44021 -521.44021 -156.21501 -37.344248 -109.9445 -321.35627 -521.44021 0 790600 -521.44058 -521.44058 -5.539718 2.2353046 6.900545 -25.755004 -521.44058 0 790700 -521.44058 -521.44058 -0.3010834 -1.9093925 0.89731702 0.1088253 -521.44058 0 790800 -521.44058 -521.44058 -0.016665213 0.025954748 -0.018025517 -0.057924872 -521.44058 0 790900 -521.44058 -521.44058 -3.5438267e-07 8.9422489e-07 -2.2517703e-06 2.9439744e-07 -521.44058 0 790911 -521.44058 -521.44058 6.3211669e-07 5.1619893e-07 4.0860868e-07 9.7154248e-07 -521.44058 0 Loop time of 0.907593 on 1 procs for 467 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.432045424 -521.440578226 -521.440578226 Force two-norm initial, final = 1.33232 8.7976e-10 Force max component initial, final = 1.24308 7.26311e-10 Final line search alpha, max atom move = 1 7.26311e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72486 | 0.72486 | 0.72486 | 0.0 | 79.87 Neigh | 0.065991 | 0.065991 | 0.065991 | 0.0 | 7.27 Comm | 0.048595 | 0.048595 | 0.048595 | 0.0 | 5.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.06753 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790911 -521.49075 -521.49075 -817.19151 -263.54517 -346.81817 -1841.2112 -521.49075 0 791000 -521.49995 -521.49995 -31.414891 -38.279495 -36.140814 -19.824363 -521.49995 0 791100 -521.50002 -521.50002 -0.33012385 -0.0011287916 0.30447198 -1.2937148 -521.50002 0 791200 -521.50002 -521.50002 0.2890021 0.16752501 0.36908537 0.33039593 -521.50002 0 791300 -521.50002 -521.50002 -0.050534188 -0.043551847 -0.061878642 -0.046172076 -521.50002 0 791400 -521.50002 -521.50002 -0.00061247481 -0.00058169228 -0.00078478925 -0.00047094291 -521.50002 0 791500 -521.50002 -521.50002 -5.0715727e-06 -1.7227323e-06 -6.1787311e-06 -7.3132547e-06 -521.50002 0 791588 -521.50002 -521.50002 -2.4827679e-09 -1.6857132e-09 -1.6086186e-09 -4.1539719e-09 -521.50002 0 Loop time of 1.23118 on 1 procs for 677 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 = -521.490746107 -521.500020911 -521.500020911 Force two-norm initial, final = 1.45958 1.13596e-11 Force max component initial, final = 1.37583 3.10455e-12 Final line search alpha, max atom move = 1 3.10455e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9437 | 0.9437 | 0.9437 | 0.0 | 76.65 Neigh | 0.1589 | 0.1589 | 0.1589 | 0.0 | 12.91 Comm | 0.03958 | 0.03958 | 0.03958 | 0.0 | 3.21 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.07 Other | | 0.08801 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 124 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 : 791588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791588 -521.55192 -521.55192 -1076.1302 -621.75209 -435.73371 -2170.9047 -521.55192 0 791600 -521.55982 -521.55982 -549.11585 -348.65733 -987.7201 -310.97011 -521.55982 0 791700 -521.56273 -521.56273 -106.44245 -85.665752 -166.25836 -67.403245 -521.56273 0 791800 -521.56284 -521.56284 2.5829218 -5.6320842 10.805134 2.5757155 -521.56284 0 791900 -521.56284 -521.56284 5.3596612 3.1895827 12.773816 0.11558445 -521.56284 0 792000 -521.56285 -521.56285 -1.0253105 -0.39631493 -0.92295496 -1.7566617 -521.56285 0 792100 -521.56285 -521.56285 -0.31699355 -0.1483754 -0.83852044 0.035915198 -521.56285 0 792200 -521.56285 -521.56285 -0.1194908 -0.12573613 -0.119995 -0.11274126 -521.56285 0 792300 -521.56285 -521.56285 -0.55895314 -0.44161029 -0.53872628 -0.69652286 -521.56285 0 792400 -521.56285 -521.56285 0.0034861594 0.027100298 -0.017901337 0.0012595165 -521.56285 0 792500 -521.56285 -521.56285 -0.010659313 -0.0092636679 -0.013819745 -0.0088945262 -521.56285 0 792600 -521.56285 -521.56285 -0.0022621814 -0.002705751 -0.0014958253 -0.002584968 -521.56285 0 792700 -521.56285 -521.56285 -3.6643843e-07 -4.4641728e-06 1.9112879e-06 1.4535696e-06 -521.56285 0 792786 -521.56285 -521.56285 -4.8632519e-08 -4.8833146e-08 -4.3608155e-08 -5.3456257e-08 -521.56285 0 Loop time of 1.57613 on 1 procs for 1198 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 = -521.551924604 -521.562849801 -521.562849801 Force two-norm initial, final = 1.75871 6.63719e-11 Force max component initial, final = 1.62162 3.99368e-11 Final line search alpha, max atom move = 1 3.99368e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 82.25 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 6.87 Comm | 0.053141 | 0.053141 | 0.053141 | 0.0 | 3.37 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.08 Other | | 0.1169 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 136 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 : 792786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792786 -521.62511 -521.62511 -1490.0881 -1438.3847 -522.95473 -2508.925 -521.62511 0 792800 -521.63491 -521.63491 138.7618 307.58651 -179.25112 287.95002 -521.63491 0 792900 -521.63759 -521.63759 -9.9508733 -9.2974582 -9.8489334 -10.706228 -521.63759 0 793000 -521.6376 -521.6376 2.1514144 3.2252953 1.5633009 1.6656469 -521.6376 0 793100 -521.6376 -521.6376 1.1744846 1.6788806 1.5611958 0.28337731 -521.6376 0 793200 -521.63761 -521.63761 15.058974 10.681528 18.683163 15.812232 -521.63761 0 793300 -521.63761 -521.63761 0.09534397 -0.053708298 0.18539775 0.15434246 -521.63761 0 793319 -521.63761 -521.63761 -0.14926704 -0.12797071 -0.18417106 -0.13565936 -521.63761 0 Loop time of 0.742278 on 1 procs for 533 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 = -521.625111506 -521.637605916 -521.637605916 Force two-norm initial, final = 2.22961 0.000288039 Force max component initial, final = 1.87328 0.000137396 Final line search alpha, max atom move = 1 0.000137396 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57874 | 0.57874 | 0.57874 | 0.0 | 77.97 Neigh | 0.077829 | 0.077829 | 0.077829 | 0.0 | 10.49 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 2.67 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.07 Other | | 0.06526 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 120 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 : 793319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793319 -521.71265 -521.71265 -1595.5792 -1878.2531 -538.06682 -2370.4176 -521.71265 0 793400 -521.72257 -521.72257 3.8754639 21.405077 -22.510618 12.731932 -521.72257 0 793500 -521.72263 -521.72263 -0.64495172 -2.4842143 -1.695034 2.2443931 -521.72263 0 793600 -521.72264 -521.72264 -2.3364174 -10.894884 -6.9273565 10.812988 -521.72264 0 793700 -521.72264 -521.72264 -0.067318166 0.37636677 -2.0141139 1.4357926 -521.72264 0 793800 -521.72264 -521.72264 0.34600948 0.4809584 0.29232699 0.26474304 -521.72264 0 793900 -521.72264 -521.72264 -0.012845621 -0.022115871 0.001080904 -0.017501895 -521.72264 0 794000 -521.72264 -521.72264 0.0014521052 0.060577791 -0.087555618 0.031334143 -521.72264 0 794044 -521.72264 -521.72264 0.061512646 0.055492382 0.062832508 0.066213047 -521.72264 0 Loop time of 1.27452 on 1 procs for 725 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 = -521.712652891 -521.722641752 -521.722641752 Force two-norm initial, final = 2.32129 8.03745e-05 Force max component initial, final = 1.7689 4.94102e-05 Final line search alpha, max atom move = 1 4.94102e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 81.03 Neigh | 0.068595 | 0.068595 | 0.068595 | 0.0 | 5.38 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 3.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.1301 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 146 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 : 794044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794044 -521.79119 -521.79119 -1084.645 -1269.6354 -435.77295 -1548.5266 -521.79119 0 794100 -521.79523 -521.79523 15.739305 -4.2422969 26.145224 25.314989 -521.79523 0 794200 -521.79533 -521.79533 0.7593967 0.95817182 4.1990982 -2.8790799 -521.79533 0 794300 -521.79533 -521.79533 -1.1141944 1.2117687 -0.67838221 -3.8759696 -521.79533 0 794400 -521.79533 -521.79533 -6.6061314e-05 -0.00030322192 0.00020583799 -0.00010080001 -521.79533 0 794445 -521.79533 -521.79533 -0.0010779229 -0.00065349677 -0.0013882085 -0.0011920635 -521.79533 0 Loop time of 0.746454 on 1 procs for 401 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 = -521.791193093 -521.795332487 -521.795332487 Force two-norm initial, final = 1.54911 1.4546e-06 Force max component initial, final = 1.155 1.03496e-06 Final line search alpha, max atom move = 1 1.03496e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56617 | 0.56617 | 0.56617 | 0.0 | 75.85 Neigh | 0.053482 | 0.053482 | 0.053482 | 0.0 | 7.16 Comm | 0.04963 | 0.04963 | 0.04963 | 0.0 | 6.65 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.07664 | | | 10.27 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 = 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 : 794445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794445 -521.8267 -521.8267 -364.17469 -289.17924 -267.01482 -536.33003 -521.8267 0 794500 -521.82729 -521.82729 18.337902 24.82394 21.148905 9.0408607 -521.82729 0 794600 -521.82731 -521.82731 -21.956843 -17.618748 -22.53849 -25.713291 -521.82731 0 794700 -521.82731 -521.82731 0.11801443 0.1157859 0.11928357 0.11897382 -521.82731 0 794800 -521.82731 -521.82731 0.00077235992 -0.022995754 0.015155759 0.010157075 -521.82731 0 794900 -521.82731 -521.82731 1.5965453e-05 -0.00011839137 -0.00051147526 0.00067776299 -521.82731 0 794948 -521.82731 -521.82731 1.1465295e-06 1.214339e-06 1.1072748e-06 1.1179746e-06 -521.82731 0 Loop time of 1.15709 on 1 procs for 503 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 = -521.826700568 -521.827314026 -521.827314026 Force two-norm initial, final = 0.506349 1.83093e-09 Force max component initial, final = 0.399916 9.05397e-10 Final line search alpha, max atom move = 1 9.05397e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 87.71 Neigh | 0.0466 | 0.0466 | 0.0466 | 0.0 | 4.03 Comm | 0.031473 | 0.031473 | 0.031473 | 0.0 | 2.72 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.05 Other | | 0.06345 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794948 -521.80628 -521.80628 157.8343 272.79961 -55.254019 255.95731 -521.80628 0 795000 -521.80648 -521.80648 -5.5165651 -9.0349643 3.2556769 -10.770408 -521.80648 0 795100 -521.80649 -521.80649 -1.2469838 -1.7737328 -0.38579377 -1.5814246 -521.80649 0 795200 -521.80649 -521.80649 0.11137097 0.017417817 0.16230801 0.15438707 -521.80649 0 795300 -521.80649 -521.80649 0.046882092 0.1556896 0.16370968 -0.178753 -521.80649 0 795400 -521.80649 -521.80649 -0.0030709795 0.0027551877 -0.0057685621 -0.0061995641 -521.80649 0 795415 -521.80649 -521.80649 0.019600291 -0.01047849 0.030931689 0.038347673 -521.80649 0 Loop time of 0.580049 on 1 procs for 467 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 = -521.806280529 -521.806488552 -521.806488552 Force two-norm initial, final = 0.287954 3.78168e-05 Force max component initial, final = 0.203396 2.85912e-05 Final line search alpha, max atom move = 1 2.85912e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50003 | 0.50003 | 0.50003 | 0.0 | 86.20 Neigh | 0.016197 | 0.016197 | 0.016197 | 0.0 | 2.79 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 2.69 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04759 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 795415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795415 -521.73911 -521.73911 527.57118 487.23299 238.14589 857.33465 -521.73911 0 795500 -521.74041 -521.74041 -3.6721804 -2.5994306 -3.9613116 -4.4557988 -521.74041 0 795600 -521.74043 -521.74043 -1.2706307 -0.42433205 -1.4345164 -1.9530435 -521.74043 0 795700 -521.74043 -521.74043 -1.2237383 -0.14220458 -1.0856474 -2.443363 -521.74043 0 795800 -521.74043 -521.74043 0.010706481 -0.0047178494 0.031207643 0.0056296507 -521.74043 0 795900 -521.74043 -521.74043 -0.00016300946 8.3576569e-05 -0.0003819474 -0.00019065754 -521.74043 0 795925 -521.74043 -521.74043 -3.9787673e-06 -1.8429418e-05 -8.5766433e-06 1.5069759e-05 -521.74043 0 Loop time of 0.93751 on 1 procs for 510 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 = -521.739108731 -521.740429674 -521.740429674 Force two-norm initial, final = 0.770622 7.41662e-08 Force max component initial, final = 0.639244 1.92014e-08 Final line search alpha, max atom move = 1 1.92014e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75802 | 0.75802 | 0.75802 | 0.0 | 80.85 Neigh | 0.041904 | 0.041904 | 0.041904 | 0.0 | 4.47 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 1.99 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.1183 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 795925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795925 -521.64599 -521.64599 878.06782 677.19894 591.49101 1365.5135 -521.64599 0 796000 -521.64923 -521.64923 -30.420647 -45.38342 -17.942375 -27.936145 -521.64923 0 796100 -521.64924 -521.64924 -0.4902266 -0.44626256 -0.26393376 -0.76048347 -521.64924 0 796200 -521.64924 -521.64924 -2.1570821 0.6542357 -1.9467424 -5.1787395 -521.64924 0 796300 -521.64924 -521.64924 0.038544655 0.097173062 -0.066493413 0.084954317 -521.64924 0 796400 -521.64924 -521.64924 0.00056991201 0.071659814 -0.057311183 -0.012638895 -521.64924 0 796500 -521.64924 -521.64924 -8.3279564e-06 -1.0360537e-05 -6.116772e-06 -8.5065601e-06 -521.64924 0 796600 -521.64924 -521.64924 2.0065255e-08 2.7243658e-08 1.1478284e-08 2.1473823e-08 -521.64924 0 796613 -521.64924 -521.64924 -3.2484143e-08 -1.4336047e-07 3.6858752e-08 9.0492863e-09 -521.64924 0 Loop time of 0.984879 on 1 procs for 688 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 = -521.645985462 -521.649242652 -521.649242652 Force two-norm initial, final = 1.23827 1.11798e-10 Force max component initial, final = 1.0183 1.06935e-10 Final line search alpha, max atom move = 1 1.06935e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82539 | 0.82539 | 0.82539 | 0.0 | 83.81 Neigh | 0.043181 | 0.043181 | 0.043181 | 0.0 | 4.38 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 3.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.07 Other | | 0.07669 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 796613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796613 -521.55107 -521.55107 1145.7767 858.93733 870.23557 1708.1571 -521.55107 0 796700 -521.5562 -521.5562 -58.22346 -1.2169834 1.3212672 -174.77466 -521.5562 0 796800 -521.55622 -521.55622 -1.3136211 0.63047793 1.1745448 -5.745886 -521.55622 0 796900 -521.55623 -521.55623 0.061905259 0.077677275 0.043461002 0.064577501 -521.55623 0 797000 -521.55623 -521.55623 0.011416794 0.011312731 0.0091288082 0.013808843 -521.55623 0 797100 -521.55623 -521.55623 -1.4736475e-07 -1.0922862e-07 -1.3780969e-07 -1.9505595e-07 -521.55623 0 797145 -521.55623 -521.55623 4.0216386e-09 -1.1379626e-08 3.5023569e-08 -1.1579028e-08 -521.55623 0 Loop time of 0.669955 on 1 procs for 532 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 = -521.551068484 -521.556227079 -521.556227079 Force two-norm initial, final = 1.5869 3.1541e-11 Force max component initial, final = 1.27419 2.61373e-11 Final line search alpha, max atom move = 1 2.61373e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 77.25 Neigh | 0.065632 | 0.065632 | 0.065632 | 0.0 | 9.80 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.06577 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 134 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 : 797145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797145 -521.47208 -521.47208 1164.5322 839.68417 937.89986 1716.0125 -521.47208 0 797200 -521.47733 -521.47733 37.693643 32.669873 23.648928 56.762129 -521.47733 0 797300 -521.47748 -521.47748 -1.6286918 -2.4440184 -4.0814797 1.6394228 -521.47748 0 797400 -521.47748 -521.47748 -0.047811862 -0.032409332 -0.04691409 -0.064112164 -521.47748 0 797500 -521.47748 -521.47748 -0.00069169108 -0.0007953587 -0.00073980186 -0.00053991267 -521.47748 0 797600 -521.47748 -521.47748 2.7615057e-08 5.4108096e-08 -2.7506015e-07 3.0379722e-07 -521.47748 0 797688 -521.47748 -521.47748 -4.5329214e-09 1.8361719e-08 1.5667958e-08 -4.7628441e-08 -521.47748 0 Loop time of 0.844397 on 1 procs for 543 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 = -521.472082674 -521.47748207 -521.47748207 Force two-norm initial, final = 1.606 4.1208e-11 Force max component initial, final = 1.2806 3.55452e-11 Final line search alpha, max atom move = 1 3.55452e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 84.35 Neigh | 0.052901 | 0.052901 | 0.052901 | 0.0 | 6.26 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 2.35 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.06 Other | | 0.05878 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 110 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 : 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 -521.41305 -521.41305 916.52777 563.60335 807.73913 1378.2408 -521.41305 0 797700 -521.4157 -521.4157 -567.99841 -1220.3983 -26.622154 -456.97477 -521.4157 0 797800 -521.41673 -521.41673 -18.058717 -22.299108 -2.4830813 -29.393963 -521.41673 0 797900 -521.41673 -521.41673 -2.4306342 -4.6655217 -0.85501299 -1.7713679 -521.41673 0 798000 -521.41673 -521.41673 -0.71390927 -0.67760695 -0.243529 -1.2205919 -521.41673 0 798100 -521.41674 -521.41674 -0.43553144 -0.81964755 -0.33088179 -0.15606497 -521.41674 0 798200 -521.41674 -521.41674 0.0047797665 0.0050290949 -0.0069066317 0.016216836 -521.41674 0 798300 -521.41674 -521.41674 -2.1636941e-05 -1.7189435e-05 -2.6814164e-05 -2.0907224e-05 -521.41674 0 798366 -521.41674 -521.41674 2.2577078e-08 4.5650965e-08 -9.4997638e-09 3.1580034e-08 -521.41674 0 Loop time of 0.858931 on 1 procs for 678 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 = -521.413051331 -521.416735481 -521.416735481 Force two-norm initial, final = 1.27843 4.35586e-11 Force max component initial, final = 1.02902 3.40985e-11 Final line search alpha, max atom move = 1 3.40985e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68445 | 0.68445 | 0.68445 | 0.0 | 79.69 Neigh | 0.065654 | 0.065654 | 0.065654 | 0.0 | 7.64 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 2.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.08423 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 798366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798366 -521.36829 -521.36829 564.975 196.1398 602.97314 895.81207 -521.36829 0 798400 -521.3697 -521.3697 58.274712 43.065071 -9.0077819 140.76685 -521.3697 0 798500 -521.36993 -521.36993 -8.7292534 -12.864085 -4.5411984 -8.7824771 -521.36993 0 798600 -521.36994 -521.36994 -9.2141586 -10.142169 -8.5689297 -8.9313774 -521.36994 0 798700 -521.36994 -521.36994 -0.067179842 -0.030663018 -0.095312211 -0.075564298 -521.36994 0 798800 -521.36994 -521.36994 -0.0021416279 -0.0027306584 -0.0040155473 0.00032132189 -521.36994 0 798900 -521.36994 -521.36994 -0.00011025319 -0.00010668138 -0.00011111325 -0.00011296492 -521.36994 0 799000 -521.36994 -521.36994 -7.8436595e-06 2.5735576e-05 1.4687029e-05 -6.3953584e-05 -521.36994 0 799100 -521.36994 -521.36994 -2.4434902e-07 -2.4331742e-07 1.0384157e-06 -1.5281454e-06 -521.36994 0 799200 -521.36994 -521.36994 3.5514088e-07 2.9439368e-07 3.8360515e-07 3.874238e-07 -521.36994 0 799220 -521.36994 -521.36994 -1.0434661e-08 1.6551381e-08 -3.211919e-08 -1.5736175e-08 -521.36994 0 Loop time of 1.00333 on 1 procs for 854 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 = -521.36828671 -521.369938299 -521.369938299 Force two-norm initial, final = 0.828408 3.11498e-11 Force max component initial, final = 0.669102 2.39948e-11 Final line search alpha, max atom move = 1 2.39948e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84703 | 0.84703 | 0.84703 | 0.0 | 84.42 Neigh | 0.045484 | 0.045484 | 0.045484 | 0.0 | 4.53 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.08 Other | | 0.08147 | | | 8.12 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: 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 = 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 : 799220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799220 -521.33212 -521.33212 275.06498 -73.521582 420.46526 478.25126 -521.33212 0 799300 -521.33258 -521.33258 -18.888101 -15.715339 -28.428741 -12.520222 -521.33258 0 799400 -521.33259 -521.33259 -2.6912578 -1.2963426 -4.7986933 -1.9787374 -521.33259 0 799500 -521.33259 -521.33259 -2.31577 -3.1435838 0.49849378 -4.3022201 -521.33259 0 799600 -521.33259 -521.33259 -7.1243557 -6.348545 -5.8776911 -9.146831 -521.33259 0 799700 -521.33259 -521.33259 -0.02686419 -0.12777217 -0.018348704 0.0655283 -521.33259 0 799800 -521.33259 -521.33259 -4.2923122e-05 -3.8826038e-05 -5.3115052e-05 -3.6828275e-05 -521.33259 0 799900 -521.33259 -521.33259 -1.1819126e-07 1.0105668e-07 -4.8700377e-07 3.1373308e-08 -521.33259 0 799976 -521.33259 -521.33259 -4.1850841e-08 -5.8160545e-08 -4.2194226e-08 -2.5197753e-08 -521.33259 0 Loop time of 0.873692 on 1 procs for 756 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 = -521.332116909 -521.332592058 -521.332592058 Force two-norm initial, final = 0.482613 6.22909e-11 Force max component initial, final = 0.357311 4.34632e-11 Final line search alpha, max atom move = 1 4.34632e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74204 | 0.74204 | 0.74204 | 0.0 | 84.93 Neigh | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.05 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 2.74 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.0802 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 799976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799976 -521.30292 -521.30292 114.24366 -167.02516 281.3373 228.41883 -521.30292 0 800000 -521.30298 -521.30298 -6.8006216 4.7835821 -5.1568802 -20.028567 -521.30298 0 800100 -521.303 -521.303 -2.4371723 -0.88704427 0.25205419 -6.6765269 -521.303 0 800200 -521.303 -521.303 -1.8443978 -3.0735323 -2.4616835 0.002022282 -521.303 0 800300 -521.303 -521.303 -0.42675249 -0.57922933 -0.045828165 -0.65519998 -521.303 0 800400 -521.303 -521.303 -0.14455353 -0.16018137 -0.13098645 -0.14249276 -521.303 0 800419 -521.303 -521.303 0.06652781 0.09828221 0.031696074 0.069605147 -521.303 0 Loop time of 0.51279 on 1 procs for 443 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 = -521.302918195 -521.303001144 -521.303001144 Force two-norm initial, final = 0.298885 0.000131535 Force max component initial, final = 0.210221 7.34493e-05 Final line search alpha, max atom move = 1 7.34493e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43553 | 0.43553 | 0.43553 | 0.0 | 84.93 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 3.61 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.10 Other | | 0.04348 | | | 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: 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 = 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 : 800419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800419 -521.28184 -521.28184 43.3265 -143.60772 133.90568 139.68154 -521.28184 0 800500 -521.2819 -521.2819 1.4443344 1.1473569 0.35657266 2.8290736 -521.2819 0 800600 -521.2819 -521.2819 2.0584274 2.5308255 0.44391346 3.2005431 -521.2819 0 800700 -521.2819 -521.2819 1.2655945 1.5408294 1.5918601 0.66409404 -521.2819 0 800800 -521.2819 -521.2819 3.4836997 5.0243877 3.5140866 1.9126248 -521.2819 0 800900 -521.2819 -521.2819 0.20111685 0.32644027 0.54526191 -0.26835162 -521.2819 0 801000 -521.2819 -521.2819 0.028422577 0.039034732 0.042387624 0.0038453736 -521.2819 0 801100 -521.2819 -521.2819 0.030147281 0.056033481 0.054352182 -0.019943821 -521.2819 0 801200 -521.2819 -521.2819 -5.6134277e-05 0.00027671635 -0.00069587876 0.00025075958 -521.2819 0 801300 -521.2819 -521.2819 -3.7049993e-08 2.870017e-07 1.5929485e-06 -1.9911001e-06 -521.2819 0 801372 -521.2819 -521.2819 -2.0199044e-07 -2.8511479e-07 -1.6517173e-07 -1.556848e-07 -521.2819 0 Loop time of 0.990221 on 1 procs for 953 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 = -521.28184263 -521.281899734 -521.281899734 Force two-norm initial, final = 0.183095 2.79309e-10 Force max component initial, final = 0.107312 2.13072e-10 Final line search alpha, max atom move = 1 2.13072e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86832 | 0.86832 | 0.86832 | 0.0 | 87.69 Neigh | 0.0061238 | 0.0061238 | 0.0061238 | 0.0 | 0.62 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 2.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.087 | | | 8.79 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: 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 = 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 : 801372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801372 -521.27143 -521.27143 5.8881455 -82.001191 -55.944885 155.61051 -521.27143 0 801400 -521.2716 -521.2716 6.6407499 2.6076367 9.6518854 7.6627276 -521.2716 0 801500 -521.27161 -521.27161 0.71794199 2.1618909 0.34010852 -0.34817341 -521.27161 0 801600 -521.27161 -521.27161 0.35758535 -0.027045764 0.29602068 0.80378114 -521.27161 0 801700 -521.27161 -521.27161 0.76246234 1.2667347 0.25104131 0.76961101 -521.27161 0 801800 -521.27161 -521.27161 0.26894778 0.22233941 0.73040932 -0.1459054 -521.27161 0 801900 -521.27161 -521.27161 0.080573282 0.093106418 0.0759887 0.072624728 -521.27161 0 802000 -521.27161 -521.27161 0.50500148 0.37114679 0.40550519 0.73835246 -521.27161 0 802100 -521.27161 -521.27161 -0.0050018334 -0.061836837 0.03459466 0.012236678 -521.27161 0 802169 -521.27161 -521.27161 -0.0081147486 -0.0061652651 -0.0085369057 -0.0096420749 -521.27161 0 Loop time of 1.3456 on 1 procs for 797 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 = -521.27143083 -521.271605422 -521.271605422 Force two-norm initial, final = 0.150879 1.2492e-05 Force max component initial, final = 0.116283 7.20475e-06 Final line search alpha, max atom move = 1 7.20475e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 89.76 Neigh | 0.0056243 | 0.0056243 | 0.0056243 | 0.0 | 0.42 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 2.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.09444 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 802169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802169 -521.27451 -521.27451 -34.125099 -36.877377 -263.63166 198.13374 -521.27451 0 802200 -521.27486 -521.27486 -0.39611409 1.4399731 -1.8736102 -0.75470511 -521.27486 0 802300 -521.27487 -521.27487 1.3542992 0.86234447 1.45111 1.7494432 -521.27487 0 802400 -521.27487 -521.27487 0.58293037 0.62036841 0.40947733 0.71894538 -521.27487 0 802500 -521.27487 -521.27487 0.34330942 -0.089200326 0.25548767 0.86364093 -521.27487 0 802600 -521.27487 -521.27487 -1.2744178 -0.50944935 -1.8607037 -1.4531003 -521.27487 0 802700 -521.27487 -521.27487 -0.14794024 -0.2529908 -0.13052232 -0.060307602 -521.27487 0 802800 -521.27487 -521.27487 -0.2301195 -0.46227576 -0.2086332 -0.019449549 -521.27487 0 802900 -521.27487 -521.27487 -0.3298763 -0.30955514 -0.29665723 -0.38341654 -521.27487 0 803000 -521.27487 -521.27487 3.3402274e-06 1.9240903e-05 -1.9769866e-05 1.0549646e-05 -521.27487 0 803100 -521.27487 -521.27487 -4.6505589e-07 -5.272004e-07 -4.4384642e-07 -4.2412087e-07 -521.27487 0 803147 -521.27487 -521.27487 1.3547846e-08 -2.6906043e-08 3.3353489e-08 3.4196092e-08 -521.27487 0 Loop time of 1.22421 on 1 procs for 978 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.274508565 -521.274865412 -521.274865412 Force two-norm initial, final = 0.262583 4.27744e-11 Force max component initial, final = 0.197 2.55506e-11 Final line search alpha, max atom move = 1 2.55506e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 87.42 Neigh | 0.0082018 | 0.0082018 | 0.0082018 | 0.0 | 0.67 Comm | 0.04356 | 0.04356 | 0.04356 | 0.0 | 3.56 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.08 Other | | 0.101 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 803147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803147 -521.29199 -521.29199 -103.70429 -61.131695 -431.63854 181.65737 -521.29199 0 803200 -521.29255 -521.29255 6.9739717 1.1250995 9.1530125 10.643803 -521.29255 0 803300 -521.29255 -521.29255 0.18567796 0.55578448 0.77182278 -0.7705734 -521.29255 0 803400 -521.29255 -521.29255 -0.78906707 -0.38927872 -0.21206303 -1.7658594 -521.29255 0 803500 -521.29255 -521.29255 0.53529293 -0.76674656 0.54595086 1.8266745 -521.29255 0 803600 -521.29255 -521.29255 0.018267614 0.019343192 0.018810267 0.016649383 -521.29255 0 803700 -521.29255 -521.29255 0.0002555886 0.0011806481 0.00033901795 -0.00075290022 -521.29255 0 803800 -521.29255 -521.29255 7.8063531e-05 0.00037133994 -3.366283e-05 -0.00010348652 -521.29255 0 803900 -521.29255 -521.29255 4.4663376e-09 1.8301056e-09 -8.5821635e-09 2.0151071e-08 -521.29255 0 803937 -521.29255 -521.29255 5.8891498e-08 7.2870055e-08 2.8477289e-08 7.5327152e-08 -521.29255 0 Loop time of 0.913948 on 1 procs for 790 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 = -521.291994609 -521.292552968 -521.292552968 Force two-norm initial, final = 0.368357 1.23899e-10 Force max component initial, final = 0.322531 5.62789e-11 Final line search alpha, max atom move = 1 5.62789e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79184 | 0.79184 | 0.79184 | 0.0 | 86.64 Neigh | 0.013814 | 0.013814 | 0.013814 | 0.0 | 1.51 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 2.82 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.08155 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 803937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803937 -521.32035 -521.32035 -179.17149 -146.38431 -482.57625 91.446089 -521.32035 0 804000 -521.32102 -521.32102 -4.4609732 -3.8537262 -9.1886873 -0.34050606 -521.32102 0 804100 -521.32102 -521.32102 -2.7865421 -6.0407767 1.4216873 -3.7405368 -521.32102 0 804200 -521.32102 -521.32102 -3.0019628 0.042351856 -6.4991152 -2.5491251 -521.32102 0 804300 -521.32102 -521.32102 1.4090903 1.2876237 1.4813241 1.4583232 -521.32102 0 804400 -521.32102 -521.32102 -0.38911643 -0.3061347 -0.52098348 -0.34023109 -521.32102 0 804500 -521.32102 -521.32102 -0.17021555 -0.22935334 -0.23785272 -0.043440601 -521.32102 0 804600 -521.32102 -521.32102 -0.45799826 -0.26776162 -0.77072275 -0.33551042 -521.32102 0 804682 -521.32102 -521.32102 0.28861424 0.28079892 0.26370266 0.32134114 -521.32102 0 Loop time of 1.02234 on 1 procs for 745 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 = -521.320345701 -521.321023781 -521.321023781 Force two-norm initial, final = 0.39923 0.000380379 Force max component initial, final = 0.360568 0.000240066 Final line search alpha, max atom move = 1 0.000240066 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88216 | 0.88216 | 0.88216 | 0.0 | 86.29 Neigh | 0.015168 | 0.015168 | 0.015168 | 0.0 | 1.48 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 2.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.09828 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 804682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804682 -521.3504 -521.3504 -199.92291 -218.81171 -376.94397 -4.0130556 -521.3504 0 804700 -521.35093 -521.35093 2.361393 -21.327394 13.175322 15.236251 -521.35093 0 804800 -521.35095 -521.35095 8.0206861 8.7438263 9.4370857 5.8811463 -521.35095 0 804900 -521.35095 -521.35095 -0.11074201 -0.12694138 -0.081688257 -0.12359639 -521.35095 0 805000 -521.35095 -521.35095 0.00091805112 0.00093342051 0.0011714378 0.00064929499 -521.35095 0 805100 -521.35095 -521.35095 -3.7220523e-07 -6.9703566e-07 -9.0177002e-07 4.8218998e-07 -521.35095 0 805107 -521.35095 -521.35095 4.6934719e-07 8.772256e-07 4.2705632e-07 1.0375965e-07 -521.35095 0 Loop time of 0.544394 on 1 procs for 425 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 = -521.350400831 -521.350950445 -521.350950445 Force two-norm initial, final = 0.340598 7.36515e-10 Force max component initial, final = 0.281616 6.55334e-10 Final line search alpha, max atom move = 1 6.55334e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 83.39 Neigh | 0.025273 | 0.025273 | 0.025273 | 0.0 | 4.64 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 2.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04841 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 805107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805107 -521.36961 -521.36961 -136.88907 -190.53168 -182.29003 -37.845501 -521.36961 0 805200 -521.36982 -521.36982 -1.0156665 -0.97598264 -1.1681154 -0.90290158 -521.36982 0 805300 -521.36982 -521.36982 0.05040209 0.029540255 0.34542537 -0.22375935 -521.36982 0 805400 -521.36982 -521.36982 -0.0078828565 -0.010158287 0.012839184 -0.026329467 -521.36982 0 805500 -521.36982 -521.36982 0.0020306613 0.0019738161 0.0023968179 0.0017213499 -521.36982 0 805600 -521.36982 -521.36982 6.3784156e-08 -2.7812303e-06 8.2636441e-06 -5.2910613e-06 -521.36982 0 805700 -521.36982 -521.36982 -2.036993e-10 1.2185092e-08 -2.0611243e-08 7.8150526e-09 -521.36982 0 805710 -521.36982 -521.36982 -1.3746878e-08 -4.9102451e-09 -2.6276822e-08 -1.0053567e-08 -521.36982 0 Loop time of 0.683397 on 1 procs for 603 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 = -521.36960527 -521.369817634 -521.369817634 Force two-norm initial, final = 0.208338 2.26349e-11 Force max component initial, final = 0.142334 1.9629e-11 Final line search alpha, max atom move = 1 1.9629e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58169 | 0.58169 | 0.58169 | 0.0 | 85.12 Neigh | 0.020668 | 0.020668 | 0.020668 | 0.0 | 3.02 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 2.89 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.09 Other | | 0.0605 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 805710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805710 -521.3685 -521.3685 17.596299 53.249808 -9.6216079 9.160696 -521.3685 0 805800 -521.36852 -521.36852 -0.061260178 0.041563885 0.064919901 -0.29026432 -521.36852 0 805900 -521.36852 -521.36852 0.0021085233 -0.00045474968 -0.014707367 0.021487687 -521.36852 0 805916 -521.36852 -521.36852 -3.9923159e-06 0.00010596167 -0.00015616304 3.8224424e-05 -521.36852 0 Loop time of 0.313856 on 1 procs for 206 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.368503075 -521.368520567 -521.368520567 Force two-norm initial, final = 0.0452164 6.24581e-07 Force max component initial, final = 0.0397771 1.25705e-07 Final line search alpha, max atom move = 1 1.25705e-07 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26643 | 0.26643 | 0.26643 | 0.0 | 84.89 Neigh | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.44 Comm | 0.0069678 | 0.0069678 | 0.0069678 | 0.0 | 2.22 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.07 Other | | 0.03881 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 805916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805916 -521.34739 -521.34739 251.92677 530.27794 91.552117 133.95024 -521.34739 0 806000 -521.34794 -521.34794 -0.78317269 -1.0453546 -0.3155536 -0.98860988 -521.34794 0 806100 -521.34794 -521.34794 -0.94970707 -1.1517281 -0.86566423 -0.83172886 -521.34794 0 806200 -521.34794 -521.34794 -0.37254421 -0.36896613 -0.31088683 -0.43777967 -521.34794 0 806300 -521.34794 -521.34794 -0.44432506 -0.24944444 -0.59627132 -0.48725941 -521.34794 0 806400 -521.34794 -521.34794 -0.00024284833 -0.090446956 -0.097375631 0.18709404 -521.34794 0 806500 -521.34794 -521.34794 -0.1365678 -0.11365896 -0.064264805 -0.23177965 -521.34794 0 806600 -521.34794 -521.34794 0.0036541959 -0.0043444717 0.012147461 0.0031595982 -521.34794 0 806700 -521.34794 -521.34794 -1.4192412e-05 0.00028404538 0.00064846899 -0.0009750916 -521.34794 0 806800 -521.34794 -521.34794 -5.869721e-08 7.6274225e-10 -2.0329355e-08 -1.5652502e-07 -521.34794 0 806815 -521.34794 -521.34794 -1.6664525e-07 -1.881755e-08 -1.0547159e-07 -3.7564662e-07 -521.34794 0 Loop time of 1.08775 on 1 procs for 899 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 = -521.347394165 -521.347937616 -521.347937616 Force two-norm initial, final = 0.42467 3.08227e-10 Force max component initial, final = 0.396115 2.80629e-10 Final line search alpha, max atom move = 1 2.80629e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94384 | 0.94384 | 0.94384 | 0.0 | 86.77 Neigh | 0.021318 | 0.021318 | 0.021318 | 0.0 | 1.96 Comm | 0.029302 | 0.029302 | 0.029302 | 0.0 | 2.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.08 Other | | 0.09221 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 806815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806815 -521.31649 -521.31649 396.72073 797.41807 126.40939 266.33472 -521.31649 0 806900 -521.31833 -521.31833 8.1906953 8.6731027 9.0142985 6.8846848 -521.31833 0 807000 -521.31833 -521.31833 1.7478301 2.2745408 1.6147763 1.3541733 -521.31833 0 807100 -521.31833 -521.31833 -0.00062834959 -0.0011638337 -0.00032662574 -0.00039458934 -521.31833 0 807200 -521.31833 -521.31833 -4.5280638e-07 -7.5374743e-05 9.0372847e-05 -1.6356524e-05 -521.31833 0 807253 -521.31833 -521.31833 -1.3131556e-07 -2.4468601e-07 -1.8608294e-07 3.6822288e-08 -521.31833 0 Loop time of 0.687181 on 1 procs for 438 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.316493425 -521.318331168 -521.318331168 Force two-norm initial, final = 0.657457 2.47064e-10 Force max component initial, final = 0.595736 1.82804e-10 Final line search alpha, max atom move = 1 1.82804e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54296 | 0.54296 | 0.54296 | 0.0 | 79.01 Neigh | 0.028281 | 0.028281 | 0.028281 | 0.0 | 4.12 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 2.57 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.09763 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 807253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807253 -521.28657 -521.28657 288.81945 436.77405 105.09837 324.58594 -521.28657 0 807300 -521.28933 -521.28933 -26.260158 -43.282607 -39.816164 4.3182979 -521.28933 0 807400 -521.28939 -521.28939 1.2461169 -1.3430139 3.2223588 1.8590058 -521.28939 0 807500 -521.28939 -521.28939 0.94649975 0.82155385 1.6853165 0.33262889 -521.28939 0 807600 -521.28939 -521.28939 0.46239267 -0.11827624 1.2044621 0.30099213 -521.28939 0 807700 -521.28939 -521.28939 0.040625161 0.083671483 0.01716304 0.02104096 -521.28939 0 807800 -521.28939 -521.28939 0.0020740413 0.0065603624 -0.0011966302 0.00085839169 -521.28939 0 807900 -521.28939 -521.28939 0.051655624 0.042115245 0.063259544 0.049592083 -521.28939 0 808000 -521.28939 -521.28939 0.00047104586 -0.0012580904 -0.00021675836 0.0028879864 -521.28939 0 808038 -521.28939 -521.28939 2.0070126e-05 -0.00056805847 -0.00022903725 0.0008573061 -521.28939 0 Loop time of 1.03063 on 1 procs for 785 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 = -521.286568132 -521.289391889 -521.289391889 Force two-norm initial, final = 0.465986 7.88461e-07 Force max component initial, final = 0.326376 6.40645e-07 Final line search alpha, max atom move = 1 6.40645e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85443 | 0.85443 | 0.85443 | 0.0 | 82.90 Neigh | 0.057744 | 0.057744 | 0.057744 | 0.0 | 5.60 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 2.89 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.09 Other | | 0.08762 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 808038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808038 -521.26047 -521.26047 79.603833 -181.35533 52.678126 367.48871 -521.26047 0 808100 -521.26379 -521.26379 17.712984 36.672495 4.0898037 12.376654 -521.26379 0 808200 -521.26382 -521.26382 8.2057198 11.327281 9.7776648 3.5122131 -521.26382 0 808300 -521.26382 -521.26382 0.24248828 0.22417656 0.48674652 0.016541747 -521.26382 0 808400 -521.26382 -521.26382 0.073568463 0.083090533 0.070196408 0.067418448 -521.26382 0 808500 -521.26382 -521.26382 0.0031144485 0.0030247798 0.0026646577 0.0036539081 -521.26382 0 808600 -521.26382 -521.26382 -5.319633e-06 7.4626342e-07 -8.7667481e-06 -7.9384143e-06 -521.26382 0 808662 -521.26382 -521.26382 -1.8268167e-07 -5.5994954e-08 -5.2494718e-08 -4.3955533e-07 -521.26382 0 Loop time of 1.0618 on 1 procs for 624 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 = -521.26047342 -521.26382223 -521.26382223 Force two-norm initial, final = 0.388292 3.34566e-10 Force max component initial, final = 0.274666 3.28505e-10 Final line search alpha, max atom move = 1 3.28505e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91824 | 0.91824 | 0.91824 | 0.0 | 86.48 Neigh | 0.046548 | 0.046548 | 0.046548 | 0.0 | 4.38 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.10 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.07402 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 808662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808662 -521.23641 -521.23641 35.063256 -401.32312 3.3818514 503.13104 -521.23641 0 808700 -521.2404 -521.2404 110.74879 109.56044 120.31178 102.37416 -521.2404 0 808800 -521.24053 -521.24053 11.63629 14.23933 12.972064 7.6974744 -521.24053 0 808900 -521.24053 -521.24053 5.813888 8.3401702 7.4283227 1.6731712 -521.24053 0 809000 -521.24053 -521.24053 0.78750538 0.27515482 -0.24212917 2.3294905 -521.24053 0 809100 -521.24053 -521.24053 0.064959852 0.068683991 0.093541634 0.03265393 -521.24053 0 809200 -521.24053 -521.24053 -4.4322402e-07 -3.719597e-05 -3.6938403e-05 7.2804701e-05 -521.24053 0 809300 -521.24053 -521.24053 -1.6801755e-09 -1.6684226e-09 -6.909113e-10 -2.6811927e-09 -521.24053 0 809333 -521.24053 -521.24053 -1.5941564e-10 -1.5523461e-09 -5.2771613e-10 1.6018153e-09 -521.24053 0 Loop time of 1.25282 on 1 procs for 671 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 = -521.236405072 -521.240529473 -521.240529473 Force two-norm initial, final = 0.547154 2.81572e-12 Force max component initial, final = 0.37612 1.19728e-12 Final line search alpha, max atom move = 1 1.19728e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 82.76 Neigh | 0.078779 | 0.078779 | 0.078779 | 0.0 | 6.29 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 1.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.1126 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 809333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809333 -521.21288 -521.21288 188.92278 -117.14519 -29.589314 713.50284 -521.21288 0 809400 -521.21801 -521.21801 -17.65316 26.879065 -30.620617 -49.217929 -521.21801 0 809500 -521.21805 -521.21805 10.334149 13.266249 11.783673 5.9525256 -521.21805 0 809600 -521.21806 -521.21806 2.2079513 2.4690755 0.31230088 3.8424775 -521.21806 0 809700 -521.21806 -521.21806 0.082857597 0.11528524 0.069940443 0.063347104 -521.21806 0 Loop time of 0.68355 on 1 procs for 367 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.212876559 -521.218057234 -521.218057234 Force two-norm initial, final = 0.61425 0.000270949 Force max component initial, final = 0.53349 8.6231e-05 Final line search alpha, max atom move = 1 8.6231e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 78.44 Neigh | 0.054873 | 0.054873 | 0.054873 | 0.0 | 8.03 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 2.34 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.06 Other | | 0.07605 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 809700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809700 -521.18894 -521.18894 337.15701 209.81089 -57.331993 858.99213 -521.18894 0 809800 -521.19459 -521.19459 16.211665 16.88424 15.936545 15.814209 -521.19459 0 809900 -521.19462 -521.19462 0.60856622 0.60996977 0.7155953 0.50013359 -521.19462 0 810000 -521.19462 -521.19462 0.16413714 -0.030905624 0.36195594 0.16136109 -521.19462 0 810100 -521.19462 -521.19462 -0.038610075 0.17298032 -0.30293094 0.0141204 -521.19462 0 810200 -521.19462 -521.19462 -0.054023172 -0.062131985 -0.046683947 -0.053253582 -521.19462 0 810300 -521.19462 -521.19462 -0.0031249527 -0.018191989 0.018075179 -0.0092580484 -521.19462 0 810400 -521.19462 -521.19462 0.0048496555 0.0028084923 0.0071465959 0.0045938784 -521.19462 0 810500 -521.19462 -521.19462 2.5107121e-08 1.3683143e-07 8.6795697e-08 -1.4830577e-07 -521.19462 0 810600 -521.19462 -521.19462 -1.5460255e-08 -3.8245332e-09 -1.9815728e-08 -2.2740504e-08 -521.19462 0 Loop time of 1.51014 on 1 procs for 900 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 = -521.188935382 -521.1946203 -521.1946203 Force two-norm initial, final = 0.729451 3.86203e-11 Force max component initial, final = 0.642435 1.70063e-11 Final line search alpha, max atom move = 1 1.70063e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 79.69 Neigh | 0.16349 | 0.16349 | 0.16349 | 0.0 | 10.83 Comm | 0.030608 | 0.030608 | 0.030608 | 0.0 | 2.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1116 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 810600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810600 -521.16257 -521.16257 359.29106 313.56962 -92.380445 856.68401 -521.16257 0 810700 -521.16773 -521.16773 -11.49125 -36.788563 -12.156411 14.471226 -521.16773 0 810800 -521.16775 -521.16775 1.9696021 5.7092523 0.66188292 -0.46232878 -521.16775 0 810900 -521.16776 -521.16776 2.2582386 5.9207573 -0.15859417 1.0125528 -521.16776 0 811000 -521.16776 -521.16776 -2.4461512 -1.9309351 -3.7333854 -1.6741331 -521.16776 0 811100 -521.16776 -521.16776 -0.079141435 -0.091266432 -0.067382209 -0.078775663 -521.16776 0 811200 -521.16776 -521.16776 -1.7678802e-07 -6.0799093e-07 -4.1470467e-06 4.2246736e-06 -521.16776 0 811268 -521.16776 -521.16776 2.3780124e-08 -1.32012e-08 3.4716037e-08 4.9825536e-08 -521.16776 0 Loop time of 0.866166 on 1 procs for 668 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 = -521.162568589 -521.167756285 -521.167756285 Force two-norm initial, final = 0.74626 4.78585e-11 Force max component initial, final = 0.640894 3.72733e-11 Final line search alpha, max atom move = 1 3.72733e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6765 | 0.6765 | 0.6765 | 0.0 | 78.10 Neigh | 0.081019 | 0.081019 | 0.081019 | 0.0 | 9.35 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 3.85 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.07455 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 811268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811268 -521.16943 -521.16943 -78.68675 -38.480416 -42.297912 -155.28192 -521.16943 0 811300 -521.16946 -521.16946 -23.610078 -6.641511 -30.95936 -33.229364 -521.16946 0 811400 -521.16947 -521.16947 0.15592686 0.16031877 0.15643349 0.15102833 -521.16947 0 811500 -521.16947 -521.16947 0.030993158 0.070025636 -0.0068907127 0.02984455 -521.16947 0 811600 -521.16947 -521.16947 0.0060203678 0.0062124363 0.0046044052 0.0072442618 -521.16947 0 811700 -521.16947 -521.16947 1.100097e-07 7.7756103e-08 1.2218613e-07 1.3008686e-07 -521.16947 0 811751 -521.16947 -521.16947 3.548575e-08 9.4002257e-08 -5.0425171e-08 6.2880164e-08 -521.16947 0 Loop time of 0.839378 on 1 procs for 483 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 = -521.169426908 -521.169469556 -521.169469556 Force two-norm initial, final = 0.125228 9.42446e-11 Force max component initial, final = 0.1162 7.034e-11 Final line search alpha, max atom move = 1 7.034e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.754 | 0.754 | 0.754 | 0.0 | 89.83 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.81 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 1.89 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.04529 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 49 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 : 811751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811751 -521.13367 -521.13367 222.11821 124.28416 -162.1139 704.18438 -521.13367 0 811800 -521.13742 -521.13742 -125.23452 -99.334508 -176.23445 -100.13459 -521.13742 0 811900 -521.13752 -521.13752 -4.2252143 -9.9386319 3.3215969 -6.058608 -521.13752 0 812000 -521.13752 -521.13752 -0.031387643 -0.086899562 0.018587667 -0.025851035 -521.13752 0 812100 -521.13752 -521.13752 -0.0061569244 -0.036123176 0.053164172 -0.03551177 -521.13752 0 812197 -521.13752 -521.13752 5.6181115e-05 5.2382538e-05 6.0623642e-05 5.5537164e-05 -521.13752 0 Loop time of 0.70883 on 1 procs for 446 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 = -521.133669981 -521.137518053 -521.137518053 Force two-norm initial, final = 0.606885 8.74657e-08 Force max component initial, final = 0.526933 4.5375e-08 Final line search alpha, max atom move = 1 4.5375e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52727 | 0.52727 | 0.52727 | 0.0 | 74.39 Neigh | 0.097698 | 0.097698 | 0.097698 | 0.0 | 13.78 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 2.35 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.06662 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 812197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812197 -521.09769 -521.09769 -37.699254 -270.75958 -260.20769 417.86951 -521.09769 0 812200 -521.09841 -521.09841 -1887.1657 -1062.961 -1650.2657 -2948.2704 -521.09841 0 812300 -521.09997 -521.09997 3.249219 1.4591486 2.9579197 5.3305886 -521.09997 0 812400 -521.09997 -521.09997 -0.67674323 -0.11259785 -1.0012072 -0.91642467 -521.09997 0 812500 -521.09997 -521.09997 -0.17145015 -0.2746895 -0.06209492 -0.17756603 -521.09997 0 812600 -521.09997 -521.09997 -0.023304579 -0.068104963 0.015639157 -0.017447933 -521.09997 0 812700 -521.09997 -521.09997 1.5307849e-05 0.00093480418 0.00058225289 -0.0014711335 -521.09997 0 812800 -521.09997 -521.09997 3.3546074e-08 4.8080639e-08 -1.0240209e-07 1.5495967e-07 -521.09997 0 812878 -521.09997 -521.09997 -1.3402108e-08 -5.4015344e-09 -2.1780828e-08 -1.3023961e-08 -521.09997 0 Loop time of 0.817742 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 = -521.097693688 -521.099973446 -521.099973446 Force two-norm initial, final = 0.469361 2.01666e-11 Force max component initial, final = 0.312753 1.63039e-11 Final line search alpha, max atom move = 1 1.63039e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68654 | 0.68654 | 0.68654 | 0.0 | 83.96 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 4.03 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 2.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.07293 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 63 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 : 812878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812878 -521.05815 -521.05815 -333.41555 -716.61265 -378.63892 95.004907 -521.05815 0 812900 -521.0592 -521.0592 0.29951855 46.41071 1.1620882 -46.674242 -521.0592 0 813000 -521.05924 -521.05924 -0.86483572 -1.3164733 -0.99562461 -0.28240926 -521.05924 0 813100 -521.05924 -521.05924 -0.92348289 -0.61945189 -1.6149866 -0.53601021 -521.05924 0 813200 -521.05924 -521.05924 -1.246056 0.57306898 -3.0601101 -1.2511268 -521.05924 0 813300 -521.05924 -521.05924 0.16632416 -0.06254606 0.12719776 0.43432079 -521.05924 0 813400 -521.05924 -521.05924 0.02352178 -0.0011312288 -0.0043984974 0.076095068 -521.05924 0 813500 -521.05924 -521.05924 0.073191482 0.36721208 -0.17231382 0.024676196 -521.05924 0 813600 -521.05924 -521.05924 -0.10474174 0.45835042 -0.23152134 -0.54105431 -521.05924 0 813700 -521.05924 -521.05924 -0.0015436202 -0.0016118884 -0.0016139056 -0.0014050667 -521.05924 0 813800 -521.05924 -521.05924 2.0310499e-06 2.1950888e-06 2.0985067e-06 1.7995543e-06 -521.05924 0 813876 -521.05924 -521.05924 9.645891e-09 2.4512541e-08 1.1516843e-08 -7.0917111e-09 -521.05924 0 Loop time of 1.59474 on 1 procs for 998 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 = -521.058147793 -521.059241038 -521.059241038 Force two-norm initial, final = 0.62976 2.5337e-11 Force max component initial, final = 0.536405 1.8351e-11 Final line search alpha, max atom move = 1 1.8351e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 86.89 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 2.10 Comm | 0.033267 | 0.033267 | 0.033267 | 0.0 | 2.09 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.07 Other | | 0.141 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 813876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813876 -521.01941 -521.01941 -539.34928 -990.65009 -475.04829 -152.34946 -521.01941 0 813900 -521.0199 -521.0199 1.1622983 -0.23474364 -3.4595164 7.1811549 -521.0199 0 814000 -521.0199 -521.0199 3.2431076 4.2231007 3.5455038 1.9607184 -521.0199 0 814100 -521.0199 -521.0199 0.77237963 1.103346 1.0311203 0.18267257 -521.0199 0 814200 -521.0199 -521.0199 0.11914832 -0.13394216 0.28635337 0.20503374 -521.0199 0 814300 -521.0199 -521.0199 0.00011622204 0.00012414623 0.0004878502 -0.00026333031 -521.0199 0 814400 -521.0199 -521.0199 0.00010581597 0.00014035123 8.4708287e-05 9.238838e-05 -521.0199 0 814500 -521.0199 -521.0199 7.6847328e-09 -7.4066801e-09 2.877044e-08 1.6904386e-09 -521.0199 0 814526 -521.0199 -521.0199 -6.1782627e-09 -5.1026353e-09 -3.8150784e-09 -9.6170744e-09 -521.0199 0 Loop time of 0.764514 on 1 procs for 650 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 = -521.019408901 -521.019903655 -521.019903655 Force two-norm initial, final = 0.837068 2.26928e-11 Force max component initial, final = 0.741526 7.19717e-12 Final line search alpha, max atom move = 1 7.19717e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66026 | 0.66026 | 0.66026 | 0.0 | 86.36 Neigh | 0.011075 | 0.011075 | 0.011075 | 0.0 | 1.45 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 2.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.07017 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 814526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814526 -520.98636 -520.98636 -544.88319 -902.63362 -499.64876 -232.36719 -520.98636 0 814600 -520.98662 -520.98662 -3.3040016 -2.715385 -3.8840144 -3.3126053 -520.98662 0 814700 -520.98662 -520.98662 0.11002724 0.15068435 0.089774243 0.089623114 -520.98662 0 814800 -520.98662 -520.98662 -0.0039868592 -0.0043065597 -0.0025579645 -0.0050960533 -520.98662 0 814816 -520.98662 -520.98662 -0.002398699 -0.0019122816 0.012678482 -0.017962298 -520.98662 0 Loop time of 0.353915 on 1 procs for 290 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 = -520.986357244 -520.986618666 -520.986618666 Force two-norm initial, final = 0.79525 1.69384e-05 Force max component initial, final = 0.675582 1.34414e-05 Final line search alpha, max atom move = 1 1.34414e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29767 | 0.29767 | 0.29767 | 0.0 | 84.11 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 4.13 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 2.91 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.09 Other | | 0.03098 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 814816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814816 -520.96203 -520.96203 -359.67067 -488.86079 -448.08152 -142.06971 -520.96203 0 814900 -520.96217 -520.96217 1.8028307 13.669318 7.2513394 -15.512166 -520.96217 0 815000 -520.96217 -520.96217 -0.64707707 -1.5375857 -0.35254826 -0.051097223 -520.96217 0 815100 -520.96217 -520.96217 -0.88546425 -0.82576713 -0.15490219 -1.6757234 -520.96217 0 815200 -520.96217 -520.96217 0.016912466 0.52606049 -0.16566131 -0.30966179 -520.96217 0 815300 -520.96217 -520.96217 0.00029840477 0.00031625614 0.000297668 0.00028129017 -520.96217 0 815400 -520.96217 -520.96217 -2.5492034e-07 -1.3374541e-06 1.3045869e-06 -7.318938e-07 -520.96217 0 815473 -520.96217 -520.96217 5.6521109e-08 5.3149072e-08 9.5523034e-08 2.0891219e-08 -520.96217 0 Loop time of 0.79717 on 1 procs for 657 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 = -520.962028821 -520.962174631 -520.962174631 Force two-norm initial, final = 0.510959 9.69372e-11 Force max component initial, final = 0.365849 7.14856e-11 Final line search alpha, max atom move = 1 7.14856e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68087 | 0.68087 | 0.68087 | 0.0 | 85.41 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.03 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 2.81 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.08 Other | | 0.06897 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 815473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815473 -520.94782 -520.94782 -130.8589 -19.255341 -375.5803 2.2589383 -520.94782 0 815500 -520.9479 -520.9479 2.4661236 2.6558765 2.6290989 2.1133953 -520.9479 0 815600 -520.94791 -520.94791 2.2248738 5.2820749 4.1840845 -2.7915381 -520.94791 0 815700 -520.94791 -520.94791 0.3523208 0.12500388 0.4880262 0.44393233 -520.94791 0 815800 -520.94791 -520.94791 0.76223285 1.1947807 0.23331457 0.85860333 -520.94791 0 815900 -520.94791 -520.94791 -0.019606749 0.018501387 -0.095488724 0.018167091 -520.94791 0 816000 -520.94791 -520.94791 -0.17755168 -0.029968332 -0.33893471 -0.16375199 -520.94791 0 816100 -520.94791 -520.94791 -0.0065650826 0.0062732793 -0.032614642 0.0066461153 -520.94791 0 816200 -520.94791 -520.94791 0.00034198207 -0.012339942 0.0048965649 0.0084693234 -520.94791 0 816281 -520.94791 -520.94791 -9.4433512e-07 -3.8591156e-05 1.5300295e-05 2.0457855e-05 -520.94791 0 Loop time of 1.13451 on 1 procs for 808 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 = -520.947819936 -520.9479079 -520.9479079 Force two-norm initial, final = 0.284318 4.40566e-08 Force max component initial, final = 0.281053 2.88774e-08 Final line search alpha, max atom move = 1 2.88774e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99153 | 0.99153 | 0.99153 | 0.0 | 87.40 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 2.78 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 2.35 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.08376 | | | 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 816281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816281 -520.9447 -520.9447 -0.18902707 280.78714 -323.18921 41.834992 -520.9447 0 816300 -520.94474 -520.94474 -2.4550192 0.71125576 -2.9763731 -5.0999401 -520.94474 0 816400 -520.94474 -520.94474 -0.025171027 0.37884323 -0.74204679 0.28769047 -520.94474 0 816500 -520.94474 -520.94474 -0.00083553358 -0.00068393465 -0.0013444322 -0.00047823391 -520.94474 0 816600 -520.94474 -520.94474 4.9968223e-05 0.00010238237 3.3380085e-05 1.4142218e-05 -520.94474 0 816700 -520.94474 -520.94474 -3.0122243e-07 -1.6335672e-07 -4.7376052e-07 -2.6655006e-07 -520.94474 0 816739 -520.94474 -520.94474 -1.3881556e-08 -3.5486695e-09 -1.2316723e-08 -2.5779275e-08 -520.94474 0 Loop time of 0.527125 on 1 procs for 458 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 = -520.944703649 -520.944739598 -520.944739598 Force two-norm initial, final = 0.322187 4.11289e-11 Force max component initial, final = 0.241847 1.92908e-11 Final line search alpha, max atom move = 1 1.92908e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45882 | 0.45882 | 0.45882 | 0.0 | 87.04 Neigh | 0.0055196 | 0.0055196 | 0.0055196 | 0.0 | 1.05 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 2.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.11 Other | | 0.04739 | | | 8.99 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 816739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816739 -520.95322 -520.95322 31.846188 429.50933 -265.87035 -68.100413 -520.95322 0 816800 -520.9533 -520.9533 0.50226443 2.7120444 7.2536757 -8.4589269 -520.9533 0 816900 -520.9533 -520.9533 -0.82074038 -0.97925201 -0.7728603 -0.71010883 -520.9533 0 817000 -520.9533 -520.9533 -0.23996543 0.082885201 -0.27312995 -0.52965154 -520.9533 0 817100 -520.9533 -520.9533 -0.52492176 0.024589298 -0.95824868 -0.64110589 -520.9533 0 817200 -520.9533 -520.9533 -0.45366509 -0.35841981 -0.27010313 -0.73247232 -520.9533 0 817300 -520.9533 -520.9533 -0.16475437 -0.28566326 -0.11820173 -0.090398112 -520.9533 0 817400 -520.9533 -520.9533 -0.14437724 -0.165748 0.051096383 -0.3184801 -520.9533 0 817500 -520.9533 -520.9533 -0.00090384464 0.0036253165 0.0065033303 -0.012840181 -520.9533 0 817600 -520.9533 -520.9533 5.2542324e-07 -1.5510057e-05 1.7888974e-05 -8.0264709e-07 -520.9533 0 817700 -520.9533 -520.9533 -3.7857175e-09 7.4429584e-08 -6.6455583e-08 -1.9331153e-08 -520.9533 0 817746 -520.9533 -520.9533 2.7730121e-08 9.7230452e-09 5.3797368e-08 1.9669951e-08 -520.9533 0 Loop time of 1.15028 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.953220989 -520.953303954 -520.953303954 Force two-norm initial, final = 0.382474 5.24922e-11 Force max component initial, final = 0.321413 4.02616e-11 Final line search alpha, max atom move = 1 4.02616e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 87.32 Neigh | 0.0081594 | 0.0081594 | 0.0081594 | 0.0 | 0.71 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 2.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.09 Other | | 0.1042 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817746 -520.97401 -520.97401 72.786692 593.29402 -156.03853 -218.89542 -520.97401 0 817800 -520.9743 -520.9743 -6.9076096 2.6658193 -20.847817 -2.5408311 -520.9743 0 817900 -520.97431 -520.97431 -0.04345458 -0.062826366 -0.32036806 0.25283068 -520.97431 0 818000 -520.97431 -520.97431 0.0017123886 0.0016399712 0.0056547578 -0.0021575634 -520.97431 0 818100 -520.97431 -520.97431 -2.0185632e-06 -3.8116762e-06 7.4004254e-06 -9.644439e-06 -520.97431 0 818200 -520.97431 -520.97431 1.2693854e-08 3.4290476e-08 2.1860313e-08 -1.8069228e-08 -520.97431 0 818219 -520.97431 -520.97431 1.7270336e-09 1.4810393e-10 2.748871e-09 2.2841259e-09 -520.97431 0 Loop time of 0.568612 on 1 procs for 473 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.974013934 -520.97431166 -520.97431166 Force two-norm initial, final = 0.491235 3.68593e-12 Force max component initial, final = 0.44397 2.05712e-12 Final line search alpha, max atom move = 1 2.05712e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47728 | 0.47728 | 0.47728 | 0.0 | 83.94 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 4.26 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 2.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.0497 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 818219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818219 -521.00806 -521.00806 162.58116 818.71763 -4.5459826 -326.42818 -521.00806 0 818300 -521.00863 -521.00863 1.7087044 2.9955246 26.585397 -24.454809 -521.00863 0 818400 -521.00863 -521.00863 2.2755386 1.2721882 3.3044843 2.2499434 -521.00863 0 818500 -521.00863 -521.00863 1.024061 1.5559792 0.93909958 0.57710419 -521.00863 0 818600 -521.00863 -521.00863 0.081721422 0.013114023 0.19798414 0.034066098 -521.00863 0 818700 -521.00863 -521.00863 0.0050432131 0.005382808 0.0052213908 0.0045254404 -521.00863 0 818800 -521.00863 -521.00863 0.0010707255 0.00097046123 0.0010056166 0.0012360988 -521.00863 0 818802 -521.00863 -521.00863 -0.00019689049 -0.00029734862 -0.00022370273 -6.9620114e-05 -521.00863 0 Loop time of 0.704832 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.008057168 -521.008632222 -521.008632222 Force two-norm initial, final = 0.665435 4.87331e-07 Force max component initial, final = 0.612633 2.22443e-07 Final line search alpha, max atom move = 1 2.22443e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59661 | 0.59661 | 0.59661 | 0.0 | 84.65 Neigh | 0.024473 | 0.024473 | 0.024473 | 0.0 | 3.47 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.93 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.06231 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 818802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818802 -521.05521 -521.05521 211.88299 947.20795 112.94326 -424.50223 -521.05521 0 818900 -521.05615 -521.05615 -5.1401035 -10.248708 -6.917688 1.7460857 -521.05615 0 819000 -521.05616 -521.05616 0.030215995 0.0010813201 0.086535165 0.0030315001 -521.05616 0 819100 -521.05616 -521.05616 0.037961902 0.08570289 -0.14753545 0.17571827 -521.05616 0 819200 -521.05616 -521.05616 0.0027660577 -0.0046622536 0.084106081 -0.071145654 -521.05616 0 819267 -521.05616 -521.05616 -0.0001308976 -0.00011147368 7.2194939e-05 -0.00035341407 -521.05616 0 Loop time of 0.766444 on 1 procs for 465 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 = -521.055209425 -521.056160541 -521.056160541 Force two-norm initial, final = 0.790252 2.15652e-06 Force max component initial, final = 0.708759 5.05717e-07 Final line search alpha, max atom move = 1 5.05717e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64507 | 0.64507 | 0.64507 | 0.0 | 84.16 Neigh | 0.048938 | 0.048938 | 0.048938 | 0.0 | 6.39 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.07 Other | | 0.05408 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 819267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819267 -521.11292 -521.11292 132.96784 827.88269 137.39535 -566.37453 -521.11292 0 819300 -521.11444 -521.11444 22.868751 49.227826 2.7641619 16.614265 -521.11444 0 819400 -521.11452 -521.11452 0.25077376 -0.61526148 0.22836097 1.1392218 -521.11452 0 819500 -521.11452 -521.11452 -0.01230961 -0.091384138 0.075492632 -0.021037323 -521.11452 0 819600 -521.11452 -521.11452 -0.00014053106 -0.00048859806 0.0021066751 -0.0020396702 -521.11452 0 819700 -521.11452 -521.11452 9.4761753e-08 1.0346568e-07 5.3268613e-08 1.2755097e-07 -521.11452 0 819722 -521.11452 -521.11452 -4.8285515e-08 -1.375868e-07 -9.5472382e-09 2.2774936e-09 -521.11452 0 Loop time of 0.593138 on 1 procs for 455 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.112916056 -521.114521506 -521.114521506 Force two-norm initial, final = 0.774393 1.20697e-10 Force max component initial, final = 0.619456 1.02918e-10 Final line search alpha, max atom move = 1 1.02918e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 84.43 Neigh | 0.033423 | 0.033423 | 0.033423 | 0.0 | 5.63 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 2.66 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.08 Other | | 0.0426 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 819722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819722 -521.17675 -521.17675 -65.699591 491.43856 78.568229 -767.10557 -521.17675 0 819800 -521.17943 -521.17943 -3.3756896 -6.6065268 1.0830617 -4.6036038 -521.17943 0 819900 -521.17946 -521.17946 1.7786516 1.993684 1.9166957 1.4255753 -521.17946 0 820000 -521.17946 -521.17946 -0.0015997049 -0.012648396 -0.00040812803 0.0082574093 -521.17946 0 820100 -521.17946 -521.17946 0.00086621974 -0.0012939334 0.001041974 0.0028506186 -521.17946 0 820200 -521.17946 -521.17946 -8.2634844e-08 -1.4747254e-07 -9.8984193e-10 -9.944215e-08 -521.17946 0 820233 -521.17946 -521.17946 7.308024e-09 1.024725e-08 -9.84019e-09 2.1517012e-08 -521.17946 0 Loop time of 0.64088 on 1 procs for 511 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 = -521.176750607 -521.179457159 -521.179457159 Force two-norm initial, final = 0.716098 2.37036e-11 Force max component initial, final = 0.573946 1.61016e-11 Final line search alpha, max atom move = 1 1.61016e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50619 | 0.50619 | 0.50619 | 0.0 | 78.98 Neigh | 0.071762 | 0.071762 | 0.071762 | 0.0 | 11.20 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 2.57 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.08 Other | | 0.04581 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 820233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820233 -521.24229 -521.24229 -316.72879 82.946806 -17.498748 -1015.6344 -521.24229 0 820300 -521.24651 -521.24651 18.660826 28.531287 -23.830046 51.281238 -521.24651 0 820400 -521.24656 -521.24656 -11.468792 -9.2463852 -15.171047 -9.9889435 -521.24656 0 820500 -521.24656 -521.24656 -1.2063077 -1.2290295 -1.7174292 -0.67246463 -521.24656 0 820560 -521.24656 -521.24656 -0.29526075 -0.12349224 -0.4894737 -0.27281632 -521.24656 0 Loop time of 0.401596 on 1 procs for 327 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 = -521.242287237 -521.246557105 -521.246557105 Force two-norm initial, final = 0.806743 0.000510973 Force max component initial, final = 0.759797 0.000366092 Final line search alpha, max atom move = 1 0.000366092 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31424 | 0.31424 | 0.31424 | 0.0 | 78.25 Neigh | 0.042571 | 0.042571 | 0.042571 | 0.0 | 10.60 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 3.15 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03168 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 820560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820560 -521.30657 -521.30657 -544.58488 -246.07946 -112.74906 -1274.9261 -521.30657 0 820600 -521.31214 -521.31214 -115.50148 -95.231584 -190.43342 -60.839441 -521.31214 0 820700 -521.31258 -521.31258 -94.026736 -38.65602 -130.05296 -113.37123 -521.31258 0 820800 -521.31261 -521.31261 -0.57896389 -0.73767349 -0.22837315 -0.77084504 -521.31261 0 820900 -521.31261 -521.31261 0.16568049 0.16484765 0.16493611 0.16725772 -521.31261 0 821000 -521.31261 -521.31261 -0.0002447515 -0.00017787744 -0.00065681257 0.00010043551 -521.31261 0 821100 -521.31261 -521.31261 -2.5068643e-06 -2.7596228e-06 -1.8652656e-06 -2.8957046e-06 -521.31261 0 821187 -521.31261 -521.31261 1.067564e-07 1.3210647e-07 1.0593139e-07 8.2231337e-08 -521.31261 0 Loop time of 0.751235 on 1 procs for 627 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 = -521.306568427 -521.312606936 -521.312606936 Force two-norm initial, final = 1.02255 1.41579e-10 Force max component initial, final = 0.953577 9.87773e-11 Final line search alpha, max atom move = 1 9.87773e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62799 | 0.62799 | 0.62799 | 0.0 | 83.59 Neigh | 0.045724 | 0.045724 | 0.045724 | 0.0 | 6.09 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.05584 | | | 7.43 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: 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 = 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 : 821187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821187 -521.3684 -521.3684 -688.35841 -384.50314 -190.29583 -1490.2763 -521.3684 0 821200 -521.3742 -521.3742 130.24012 327.07898 -285.56332 349.20471 -521.3742 0 821300 -521.37581 -521.37581 28.803446 100.15843 -56.80858 43.060488 -521.37581 0 821400 -521.37593 -521.37593 1.8159017 5.1188837 -8.4160912 8.7449128 -521.37593 0 821500 -521.37593 -521.37593 -0.99585551 -0.78652301 -1.3660208 -0.83502273 -521.37593 0 821600 -521.37593 -521.37593 0.69649394 0.65283754 0.67941103 0.75723324 -521.37593 0 821700 -521.37593 -521.37593 -0.084174547 -0.0098174495 -0.074093749 -0.16861244 -521.37593 0 821800 -521.37593 -521.37593 0.01085377 0.01629841 0.059472159 -0.043209258 -521.37593 0 821900 -521.37593 -521.37593 -0.0015680641 -0.0009416201 -0.008421566 0.0046589937 -521.37593 0 822000 -521.37593 -521.37593 -0.038594998 -0.031629207 -0.040771903 -0.043383883 -521.37593 0 822100 -521.37593 -521.37593 -0.0028880795 -0.0057769142 0.0033052257 -0.0061925501 -521.37593 0 822200 -521.37593 -521.37593 -0.0017866163 -0.00091216992 -0.002480633 -0.0019670459 -521.37593 0 822300 -521.37593 -521.37593 1.1988153e-06 -4.0953997e-05 -1.1258542e-05 5.5808985e-05 -521.37593 0 822400 -521.37593 -521.37593 5.097314e-08 2.3549271e-09 6.0619803e-08 8.9944691e-08 -521.37593 0 822403 -521.37593 -521.37593 -3.9153404e-09 -1.0094346e-09 -4.7334954e-09 -6.0030913e-09 -521.37593 0 Loop time of 1.53817 on 1 procs for 1216 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.368397911 -521.375931537 -521.375931537 Force two-norm initial, final = 1.20834 1.03194e-11 Force max component initial, final = 1.11434 4.48915e-12 Final line search alpha, max atom move = 1 4.48915e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 80.37 Neigh | 0.099081 | 0.099081 | 0.099081 | 0.0 | 6.44 Comm | 0.084457 | 0.084457 | 0.084457 | 0.0 | 5.49 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.08 Other | | 0.1168 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 142 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 : 822403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822403 -521.42761 -521.42761 -739.88214 -324.36377 -256.634 -1638.6487 -521.42761 0 822500 -521.43583 -521.43583 13.255839 121.41439 -44.541009 -37.105868 -521.43583 0 822600 -521.43599 -521.43599 13.239489 11.165263 6.6888434 21.86436 -521.43599 0 822700 -521.436 -521.436 -2.9378923 2.1198506 -6.9634305 -3.9700971 -521.436 0 822800 -521.436 -521.436 0.55668169 0.52841428 1.0406085 0.10102225 -521.436 0 822900 -521.436 -521.436 0.051936212 0.054335249 0.063982689 0.037490698 -521.436 0 823000 -521.436 -521.436 0.001582897 0.0020089954 0.00018083043 0.0025588652 -521.436 0 823042 -521.436 -521.436 0.0040964788 0.0048751708 0.007490119 -7.5853398e-05 -521.436 0 Loop time of 0.773976 on 1 procs for 639 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 = -521.427606516 -521.435998221 -521.435998221 Force two-norm initial, final = 1.31175 6.92311e-06 Force max component initial, final = 1.22489 5.59665e-06 Final line search alpha, max atom move = 1 5.59665e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6326 | 0.6326 | 0.6326 | 0.0 | 81.73 Neigh | 0.058473 | 0.058473 | 0.058473 | 0.0 | 7.55 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.05978 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 118 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 : 823042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823042 -521.48486 -521.48486 -798.68216 -262.20827 -323.91993 -1809.9183 -521.48486 0 823100 -521.49371 -521.49371 -12.030187 -8.1903973 -34.288279 6.3881167 -521.49371 0 823200 -521.49395 -521.49395 15.837287 19.682443 11.389499 16.43992 -521.49395 0 823300 -521.49395 -521.49395 0.21754095 0.25309975 0.14207391 0.25744918 -521.49395 0 823400 -521.49395 -521.49395 -0.0024691959 -0.0069871508 0.0020596896 -0.0024801266 -521.49395 0 823500 -521.49395 -521.49395 0.00023680832 0.00023993277 0.00026753382 0.00020295837 -521.49395 0 823600 -521.49395 -521.49395 -7.1379718e-07 -6.4592428e-07 -7.6155726e-07 -7.3391001e-07 -521.49395 0 823625 -521.49395 -521.49395 -4.3224421e-09 -5.6211782e-09 -1.9412566e-09 -5.4048917e-09 -521.49395 0 Loop time of 0.709061 on 1 procs for 583 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 = -521.484859367 -521.493953483 -521.493953483 Force two-norm initial, final = 1.43297 2.39913e-11 Force max component initial, final = 1.35246 6.23458e-12 Final line search alpha, max atom move = 1 6.23458e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58087 | 0.58087 | 0.58087 | 0.0 | 81.92 Neigh | 0.054195 | 0.054195 | 0.054195 | 0.0 | 7.64 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 2.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.05291 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 823625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823625 -521.54441 -521.54441 -1050.0805 -618.41475 -404.70751 -2127.1193 -521.54441 0 823700 -521.55476 -521.55476 -49.318622 -53.54394 50.661823 -145.07375 -521.55476 0 823800 -521.55505 -521.55505 -10.515855 -31.230295 1.5238067 -1.8410764 -521.55505 0 823900 -521.55506 -521.55506 1.8905709 -0.21277136 4.9968753 0.88760879 -521.55506 0 824000 -521.55506 -521.55506 3.7991268 4.4963865 3.0863162 3.8146776 -521.55506 0 824100 -521.55506 -521.55506 -0.071267423 0.4999711 -0.05353692 -0.66023645 -521.55506 0 824200 -521.55506 -521.55506 -0.00163761 -0.00060610079 -0.0023807791 -0.0019259502 -521.55506 0 824300 -521.55506 -521.55506 -3.2499027e-07 -5.3502106e-07 1.2985659e-07 -5.6980633e-07 -521.55506 0 824400 -521.55506 -521.55506 -5.6261722e-09 -3.7018809e-09 -1.0016157e-08 -3.1604784e-09 -521.55506 0 824439 -521.55506 -521.55506 5.9916431e-09 4.7005718e-09 1.8276595e-09 1.1446698e-08 -521.55506 0 Loop time of 1.55241 on 1 procs for 814 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 = -521.544408888 -521.555063918 -521.555063918 Force two-norm initial, final = 1.72211 1.02036e-11 Force max component initial, final = 1.58893 8.55181e-12 Final line search alpha, max atom move = 1 8.55181e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 83.80 Neigh | 0.057116 | 0.057116 | 0.057116 | 0.0 | 3.68 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 2.79 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1499 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 114 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 : 824439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824439 -521.61551 -521.61551 -1449.9432 -1421.0328 -481.49876 -2447.2981 -521.61551 0 824500 -521.62703 -521.62703 -38.411126 -63.592725 1.4189064 -53.059558 -521.62703 0 824600 -521.62757 -521.62757 25.091946 28.992192 27.403827 18.879818 -521.62757 0 824700 -521.62758 -521.62758 -0.37079961 -0.14898565 -0.67073306 -0.29268012 -521.62758 0 824800 -521.62758 -521.62758 0.0037372283 0.012537791 0.033220928 -0.034547035 -521.62758 0 824900 -521.62758 -521.62758 0.0010502873 0.012070224 0.0049826433 -0.013902006 -521.62758 0 825000 -521.62758 -521.62758 6.490865e-06 2.5649992e-06 -4.1689881e-07 1.7324495e-05 -521.62758 0 825100 -521.62758 -521.62758 5.366527e-07 5.1955693e-07 5.7432213e-07 5.1607904e-07 -521.62758 0 825200 -521.62758 -521.62758 -2.6584933e-08 -3.1431111e-08 -3.6100583e-08 -1.2223106e-08 -521.62758 0 825210 -521.62758 -521.62758 -2.8568395e-09 -1.3782273e-09 -7.3548354e-09 1.625442e-10 -521.62758 0 Loop time of 0.959733 on 1 procs for 771 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 = -521.615505666 -521.627576197 -521.627576197 Force two-norm initial, final = 2.1777 7.33275e-12 Force max component initial, final = 1.82729 5.48699e-12 Final line search alpha, max atom move = 1 5.48699e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79559 | 0.79559 | 0.79559 | 0.0 | 82.90 Neigh | 0.053016 | 0.053016 | 0.053016 | 0.0 | 5.52 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 2.99 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.08147 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 825210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825210 -521.70013 -521.70013 -1542.2216 -1845.6639 -484.83452 -2296.1663 -521.70013 0 825300 -521.70956 -521.70956 -7.3022612 -10.590528 -12.522703 1.2064471 -521.70956 0 825400 -521.70964 -521.70964 -0.15434689 -0.31117908 -0.067393351 -0.084468252 -521.70964 0 825500 -521.70964 -521.70964 0.11280332 -0.23801392 0.1495814 0.42684248 -521.70964 0 825600 -521.70964 -521.70964 -0.50581802 -0.62228285 -0.41731698 -0.47785425 -521.70964 0 825700 -521.70964 -521.70964 -0.0942495 -0.11759408 -0.070726298 -0.094428125 -521.70964 0 825744 -521.70964 -521.70964 0.0014666174 0.0055218512 -0.039382326 0.038260327 -521.70964 0 Loop time of 0.66862 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.700134562 -521.709639325 -521.709639325 Force two-norm initial, final = 2.25584 4.62686e-05 Force max component initial, final = 1.71351 2.93659e-05 Final line search alpha, max atom move = 1 2.93659e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 81.10 Neigh | 0.049687 | 0.049687 | 0.049687 | 0.0 | 7.43 Comm | 0.02047 | 0.02047 | 0.02047 | 0.0 | 3.06 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05552 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 88 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 : 825744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825744 -521.7754 -521.7754 -1028.7624 -1242.2657 -368.33309 -1475.6886 -521.7754 0 825800 -521.77909 -521.77909 -149.16789 -125.18285 -164.71144 -157.60937 -521.77909 0 825900 -521.77922 -521.77922 4.0993693 4.1058771 3.2455232 4.9467075 -521.77922 0 826000 -521.77922 -521.77922 0.42142325 0.22688229 0.40440737 0.6329801 -521.77922 0 826100 -521.77922 -521.77922 0.42876864 0.46944779 0.41371989 0.40313825 -521.77922 0 826200 -521.77922 -521.77922 0.0050199239 0.0072142027 0.0043604033 0.0034851657 -521.77922 0 826300 -521.77922 -521.77922 0.00012981181 0.00034542272 0.00012147273 -7.7460008e-05 -521.77922 0 826400 -521.77922 -521.77922 0.00017596128 0.00016188088 0.00023682424 0.00012917872 -521.77922 0 826500 -521.77922 -521.77922 6.9150841e-10 1.9658277e-08 2.3657855e-08 -4.1241607e-08 -521.77922 0 826600 -521.77922 -521.77922 1.8702844e-09 -1.0218537e-09 5.6139992e-09 1.0187077e-09 -521.77922 0 826615 -521.77922 -521.77922 -8.1527666e-09 -4.3675967e-09 -1.0972285e-08 -9.1184179e-09 -521.77922 0 Loop time of 1.05607 on 1 procs for 871 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 = -521.77540062 -521.779220765 -521.779220765 Force two-norm initial, final = 1.4841 1.20281e-11 Force max component initial, final = 1.10069 8.1804e-12 Final line search alpha, max atom move = 1 8.1804e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87623 | 0.87623 | 0.87623 | 0.0 | 82.97 Neigh | 0.060598 | 0.060598 | 0.060598 | 0.0 | 5.74 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 2.86 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.09 Other | | 0.0879 | | | 8.32 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 = 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 : 826615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826615 -521.80868 -521.80868 -301.49274 -262.64878 -180.07004 -461.75941 -521.80868 0 826700 -521.80917 -521.80917 15.275929 27.067777 49.378249 -30.618239 -521.80917 0 826800 -521.80918 -521.80918 1.7678484 0.59777253 0.56923877 4.1365339 -521.80918 0 826900 -521.80918 -521.80918 -0.0060136472 -0.018012243 0.0058955015 -0.0059242005 -521.80918 0 827000 -521.80918 -521.80918 -0.00012699108 -0.0020885961 0.0027864114 -0.0010787885 -521.80918 0 827100 -521.80918 -521.80918 4.1914939e-07 4.0088296e-07 4.2998754e-07 4.2657767e-07 -521.80918 0 827104 -521.80918 -521.80918 -1.70274e-07 -1.9842478e-07 -5.6431134e-08 -2.5596607e-07 -521.80918 0 Loop time of 0.603693 on 1 procs for 489 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 = -521.808676051 -521.809179519 -521.809179519 Force two-norm initial, final = 0.427897 3.60101e-10 Force max component initial, final = 0.344321 1.90869e-10 Final line search alpha, max atom move = 1 1.90869e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48127 | 0.48127 | 0.48127 | 0.0 | 79.72 Neigh | 0.052448 | 0.052448 | 0.052448 | 0.0 | 8.69 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.05071 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 827104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827104 -521.78814 -521.78814 230.32761 315.37184 36.853208 338.75778 -521.78814 0 827200 -521.78843 -521.78843 -1.2851913 -1.3302418 -1.0091061 -1.516226 -521.78843 0 827300 -521.78843 -521.78843 0.12731864 0.22005238 -0.19363266 0.3555362 -521.78843 0 827400 -521.78843 -521.78843 0.35888301 0.56296819 0.27233501 0.24134584 -521.78843 0 827500 -521.78843 -521.78843 0.0087174507 0.0055029526 0.014054361 0.0065950385 -521.78843 0 827511 -521.78843 -521.78843 -0.0011990329 -0.0014846588 -0.0007383934 -0.0013740466 -521.78843 0 Loop time of 0.49453 on 1 procs for 407 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 = -521.788140475 -521.788432216 -521.788432216 Force two-norm initial, final = 0.353095 1.72836e-06 Force max component initial, final = 0.252583 1.107e-06 Final line search alpha, max atom move = 1 1.107e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41161 | 0.41161 | 0.41161 | 0.0 | 83.23 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 5.59 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.90 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.08 Other | | 0.04046 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 827511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827511 -521.72332 -521.72332 590.12961 530.03842 304.95137 935.39903 -521.72332 0 827600 -521.72486 -521.72486 1.5145563 0.75692273 2.1211729 1.6655734 -521.72486 0 827700 -521.72487 -521.72487 2.6612792 1.9943107 2.7678955 3.2216313 -521.72487 0 827800 -521.72487 -521.72487 0.079858519 0.099060207 0.044448866 0.096066486 -521.72487 0 827839 -521.72487 -521.72487 -4.0413994e-05 0.00044589286 -0.00035109162 -0.00021604322 -521.72487 0 Loop time of 0.5546 on 1 procs for 328 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 = -521.723323634 -521.724870524 -521.724870524 Force two-norm initial, final = 0.848063 8.8857e-07 Force max component initial, final = 0.69749 3.32529e-07 Final line search alpha, max atom move = 1 3.32529e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42828 | 0.42828 | 0.42828 | 0.0 | 77.22 Neigh | 0.078416 | 0.078416 | 0.078416 | 0.0 | 14.14 Comm | 0.013255 | 0.013255 | 0.013255 | 0.0 | 2.39 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.07 Other | | 0.03422 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 827839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827839 -521.63442 -521.63442 902.59115 687.31424 607.18676 1413.2724 -521.63442 0 827900 -521.63781 -521.63781 11.13238 9.0292286 8.333767 16.034144 -521.63781 0 828000 -521.63788 -521.63788 26.022601 29.126815 30.337977 18.603013 -521.63788 0 828100 -521.63789 -521.63789 0.11293769 1.4883781 -0.24518987 -0.90437518 -521.63789 0 828200 -521.63789 -521.63789 0.0010104385 0.03748509 -0.078140848 0.043687074 -521.63789 0 828300 -521.63789 -521.63789 -0.00044490002 -0.0004313326 -0.00072320283 -0.00018016464 -521.63789 0 828400 -521.63789 -521.63789 1.5282065e-08 -3.4535502e-07 1.2270188e-07 2.6849934e-07 -521.63789 0 828500 -521.63789 -521.63789 2.8854313e-08 -4.1909149e-08 1.3348013e-07 -5.0080388e-09 -521.63789 0 828505 -521.63789 -521.63789 -2.6083499e-08 9.5966173e-08 -7.1758407e-08 -1.0245826e-07 -521.63789 0 Loop time of 0.939287 on 1 procs for 666 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 = -521.634422473 -521.637890677 -521.637890677 Force two-norm initial, final = 1.27572 1.22099e-10 Force max component initial, final = 1.054 7.64115e-11 Final line search alpha, max atom move = 1 7.64115e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73229 | 0.73229 | 0.73229 | 0.0 | 77.96 Neigh | 0.1011 | 0.1011 | 0.1011 | 0.0 | 10.76 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 2.62 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.08 Other | | 0.08043 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 124 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 : 828505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828505 -521.54412 -521.54412 1125.3844 831.37081 833.1879 1711.5943 -521.54412 0 828600 -521.54927 -521.54927 -2.5219652 -1.9441642 -1.4818176 -4.1399139 -521.54927 0 828700 -521.54929 -521.54929 0.29717357 -0.5213602 -0.056989406 1.4698703 -521.54929 0 828800 -521.54929 -521.54929 0.17631 0.049534952 0.22259939 0.25679564 -521.54929 0 828900 -521.54929 -521.54929 -0.074640757 -0.43794079 0.57214386 -0.35812534 -521.54929 0 829000 -521.54929 -521.54929 0.0029675324 0.0028642304 0.0027414909 0.0032968757 -521.54929 0 829100 -521.54929 -521.54929 4.0565755e-07 5.0813707e-06 1.4203038e-06 -5.2847019e-06 -521.54929 0 829147 -521.54929 -521.54929 -5.705978e-08 -6.5359533e-08 -4.932659e-08 -5.6493216e-08 -521.54929 0 Loop time of 0.995008 on 1 procs for 642 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 = -521.544124218 -521.54928875 -521.54928875 Force two-norm initial, final = 1.56954 8.41678e-11 Force max component initial, final = 1.27687 4.87779e-11 Final line search alpha, max atom move = 1 4.87779e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 82.11 Neigh | 0.086709 | 0.086709 | 0.086709 | 0.0 | 8.71 Comm | 0.033341 | 0.033341 | 0.033341 | 0.0 | 3.35 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.05719 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829147 -521.46873 -521.46873 1121.6525 806.28079 870.53749 1688.1393 -521.46873 0 829200 -521.47375 -521.47375 -140.51017 -98.455032 -143.4501 -179.62538 -521.47375 0 829300 -521.47393 -521.47393 -2.1441411 -12.322911 6.5575542 -0.66706653 -521.47393 0 829400 -521.47394 -521.47394 0.20285137 0.16255288 0.15312357 0.29287767 -521.47394 0 829500 -521.47394 -521.47394 0.0054030686 -0.022711447 0.021143271 0.017777382 -521.47394 0 829600 -521.47394 -521.47394 8.7146909e-07 -4.8120877e-06 4.6775366e-06 2.7489584e-06 -521.47394 0 829613 -521.47394 -521.47394 1.4874822e-07 1.5407078e-07 1.4297102e-07 1.4920287e-07 -521.47394 0 Loop time of 0.572844 on 1 procs for 466 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 = -521.468732823 -521.473935053 -521.473935053 Force two-norm initial, final = 1.55764 2.08459e-10 Force max component initial, final = 1.25991 1.15038e-10 Final line search alpha, max atom move = 1 1.15038e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46818 | 0.46818 | 0.46818 | 0.0 | 81.73 Neigh | 0.036467 | 0.036467 | 0.036467 | 0.0 | 6.37 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 2.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.07 Other | | 0.05247 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 829613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829613 -521.41184 -521.41184 874.50162 550.00706 732.28714 1341.2107 -521.41184 0 829700 -521.41528 -521.41528 17.415111 -0.58931547 35.64931 17.18534 -521.41528 0 829800 -521.41529 -521.41529 -9.1675467 0.37048099 4.5641497 -32.437271 -521.41529 0 829900 -521.41529 -521.41529 -0.2414392 0.6206223 -0.29689771 -1.0480422 -521.41529 0 830000 -521.41529 -521.41529 -0.028412257 -0.079253823 0.012790754 -0.018773702 -521.41529 0 830100 -521.41529 -521.41529 -0.03033526 -0.025853642 -0.021051493 -0.044100645 -521.41529 0 830200 -521.41529 -521.41529 -0.02289295 -0.01759337 -0.029793717 -0.021291762 -521.41529 0 830300 -521.41529 -521.41529 -0.0035534041 -0.00066011411 -0.018959486 0.008959388 -521.41529 0 830347 -521.41529 -521.41529 5.394638e-05 0.00094025753 -0.0016493279 0.00087090954 -521.41529 0 Loop time of 0.987014 on 1 procs for 734 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 = -521.411835988 -521.415292558 -521.415292558 Force two-norm initial, final = 1.22617 1.71892e-06 Force max component initial, final = 1.00145 1.23194e-06 Final line search alpha, max atom move = 1 1.23194e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83599 | 0.83599 | 0.83599 | 0.0 | 84.70 Neigh | 0.036273 | 0.036273 | 0.036273 | 0.0 | 3.67 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 2.47 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.08939 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 830347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830347 -521.36813 -521.36813 534.22177 203.3607 537.01672 862.28788 -521.36813 0 830400 -521.36956 -521.36956 0.74034314 3.8618962 1.8840252 -3.524892 -521.36956 0 830500 -521.36964 -521.36964 -4.0004862 0.40594571 -9.3740197 -3.0333846 -521.36964 0 830600 -521.36964 -521.36964 -0.34797741 0.031571996 -0.70331663 -0.37218761 -521.36964 0 830700 -521.36964 -521.36964 -2.9911726e-05 0.0047875955 -0.0018913088 -0.0029860219 -521.36964 0 830800 -521.36964 -521.36964 -1.3167641e-08 -4.8175688e-09 -1.4737335e-08 -1.994802e-08 -521.36964 0 830811 -521.36964 -521.36964 -3.3033468e-09 -1.1470048e-08 -1.2215285e-08 1.3775293e-08 -521.36964 0 Loop time of 0.572603 on 1 procs for 464 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 = -521.368130197 -521.369641617 -521.369641617 Force two-norm initial, final = 0.782444 2.88018e-11 Force max component initial, final = 0.644097 1.02896e-11 Final line search alpha, max atom move = 1 1.02896e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45016 | 0.45016 | 0.45016 | 0.0 | 78.62 Neigh | 0.047869 | 0.047869 | 0.047869 | 0.0 | 8.36 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 2.95 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.05713 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830811 -521.33243 -521.33243 258.08003 -57.064964 378.09611 453.20895 -521.33243 0 830900 -521.33284 -521.33284 13.063948 6.5482636 20.771238 11.872343 -521.33284 0 831000 -521.33285 -521.33285 -0.36713616 -0.64715744 -0.81222087 0.35796984 -521.33285 0 831045 -521.33285 -521.33285 -0.15903288 -0.12585901 -0.36176245 0.010522813 -521.33285 0 Loop time of 0.274732 on 1 procs for 234 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 = -521.332431421 -521.332852752 -521.332852752 Force two-norm initial, final = 0.446702 0.000297917 Force max component initial, final = 0.338613 0.000270302 Final line search alpha, max atom move = 1 0.000270302 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21782 | 0.21782 | 0.21782 | 0.0 | 79.28 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 9.58 Comm | 0.0087118 | 0.0087118 | 0.0087118 | 0.0 | 3.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.08 Other | | 0.02162 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 831045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831045 -521.30324 -521.30324 99.343738 -166.75022 258.85973 205.9217 -521.30324 0 831100 -521.3033 -521.3033 -1.6728734 -11.893128 0.88341483 5.9910932 -521.3033 0 831200 -521.30331 -521.30331 -0.57511121 -0.38711437 -0.21219295 -1.1260263 -521.30331 0 831300 -521.30331 -521.30331 0.00024835127 0.033238257 -0.034509179 0.0020159761 -521.30331 0 831400 -521.30331 -521.30331 0.025550629 0.025658041 0.02603915 0.024954695 -521.30331 0 831500 -521.30331 -521.30331 2.5758193e-07 3.128008e-07 2.0087634e-07 2.5906864e-07 -521.30331 0 831583 -521.30331 -521.30331 -9.474589e-09 -6.2592613e-09 -1.4181245e-08 -7.9832611e-09 -521.30331 0 Loop time of 0.587389 on 1 procs for 538 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.303242024 -521.303309723 -521.303309723 Force two-norm initial, final = 0.277461 1.54928e-11 Force max component initial, final = 0.19343 1.05965e-11 Final line search alpha, max atom move = 1 1.05965e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50952 | 0.50952 | 0.50952 | 0.0 | 86.74 Neigh | 0.0098789 | 0.0098789 | 0.0098789 | 0.0 | 1.68 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 2.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.05021 | | | 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: 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 = 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 : 831583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831583 -521.28186 -521.28186 35.570393 -153.67696 138.21019 122.17795 -521.28186 0 831600 -521.28191 -521.28191 3.5311487 5.4180379 2.0732778 3.1021303 -521.28191 0 831700 -521.28191 -521.28191 1.1584613 0.39748945 1.6568228 1.4210716 -521.28191 0 831800 -521.28191 -521.28191 0.21507741 0.3874911 0.30393839 -0.046197264 -521.28191 0 831900 -521.28191 -521.28191 0.12705676 -0.060089908 0.05517449 0.38608569 -521.28191 0 832000 -521.28191 -521.28191 0.13107017 0.18042152 0.099796755 0.11299224 -521.28191 0 832100 -521.28191 -521.28191 -0.0006633194 -0.0015293806 -0.00086635116 0.00040577352 -521.28191 0 832200 -521.28191 -521.28191 0.00067107784 0.00091843901 0.00089780125 0.00019699324 -521.28191 0 832300 -521.28191 -521.28191 -5.289058e-05 -5.4139553e-05 -4.9857368e-05 -5.467482e-05 -521.28191 0 832395 -521.28191 -521.28191 -2.8776065e-08 -2.8594323e-08 -2.2827132e-08 -3.490674e-08 -521.28191 0 Loop time of 0.885177 on 1 procs for 812 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 = -521.281855683 -521.281912022 -521.281912022 Force two-norm initial, final = 0.182466 3.93421e-11 Force max component initial, final = 0.114839 2.60841e-11 Final line search alpha, max atom move = 1 2.60841e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77976 | 0.77976 | 0.77976 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 2.71 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.07 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.08004 | | | 9.04 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832395 -521.27098 -521.27098 16.66949 -82.294597 -18.580507 150.88357 -521.27098 0 832400 -521.27114 -521.27114 -150.2196 -120.47133 -180.93911 -149.24836 -521.27114 0 832500 -521.27115 -521.27115 -0.18798677 0.062169317 0.52499591 -1.1511256 -521.27115 0 832600 -521.27115 -521.27115 0.11288184 0.10276015 0.061054067 0.1748313 -521.27115 0 832700 -521.27115 -521.27115 0.20735959 0.28744441 -0.043166964 0.37780131 -521.27115 0 832800 -521.27115 -521.27115 -0.0087856388 -0.011819981 -0.011460775 -0.0030761598 -521.27115 0 832900 -521.27115 -521.27115 -2.0603795e-07 -4.6334604e-07 -1.1335971e-07 -4.1408096e-08 -521.27115 0 832948 -521.27115 -521.27115 2.7696324e-08 -5.0310035e-09 4.7625528e-08 4.0494447e-08 -521.27115 0 Loop time of 0.624112 on 1 procs for 553 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 = -521.270982106 -521.271151806 -521.271151806 Force two-norm initial, final = 0.14258 5.88551e-11 Force max component initial, final = 0.112752 3.55894e-11 Final line search alpha, max atom move = 1 3.55894e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53879 | 0.53879 | 0.53879 | 0.0 | 86.33 Neigh | 0.0097575 | 0.0097575 | 0.0097575 | 0.0 | 1.56 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.16 Other | | 0.0564 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 832948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832948 -521.27343 -521.27343 -6.1767029 -21.762615 -200.5417 203.77421 -521.27343 0 833000 -521.27376 -521.27376 0.12974764 -0.86623299 -0.83592077 2.0913967 -521.27376 0 833100 -521.27376 -521.27376 0.17866923 0.12410077 0.0028412452 0.40906568 -521.27376 0 833200 -521.27376 -521.27376 -0.00016349766 0.00017187608 0.00030073399 -0.00096310306 -521.27376 0 833300 -521.27376 -521.27376 -4.6863936e-05 -4.0419582e-05 -3.8820649e-05 -6.1351578e-05 -521.27376 0 833400 -521.27376 -521.27376 -8.8329879e-08 -2.030676e-09 -1.0996253e-07 -1.5299643e-07 -521.27376 0 833401 -521.27376 -521.27376 3.7026536e-08 9.2000477e-08 2.715261e-08 -8.0734806e-09 -521.27376 0 Loop time of 0.477755 on 1 procs for 453 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 = -521.273425155 -521.273761138 -521.273761138 Force two-norm initial, final = 0.230329 7.87483e-11 Force max component initial, final = 0.152274 6.8748e-11 Final line search alpha, max atom move = 1 6.8748e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41354 | 0.41354 | 0.41354 | 0.0 | 86.56 Neigh | 0.0092313 | 0.0092313 | 0.0092313 | 0.0 | 1.93 Comm | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.76 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.04131 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 833401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833401 -521.28988 -521.28988 -62.515615 -28.896781 -351.9901 193.34004 -521.28988 0 833500 -521.29039 -521.29039 0.58328846 0.53478021 0.71968056 0.4954046 -521.29039 0 833600 -521.29039 -521.29039 0.05094034 0.19139641 -0.018101486 -0.020473906 -521.29039 0 833700 -521.29039 -521.29039 0.34421729 0.33892189 0.43911081 0.25461918 -521.29039 0 833800 -521.29039 -521.29039 0.00033235935 -0.013726928 0.0039798156 0.01074419 -521.29039 0 833900 -521.29039 -521.29039 -2.0440774e-05 -6.0464633e-05 9.0487856e-05 -9.1345544e-05 -521.29039 0 833977 -521.29039 -521.29039 -5.5431101e-09 3.232511e-09 -1.5000782e-08 -4.8610593e-09 -521.29039 0 Loop time of 0.611913 on 1 procs for 576 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 = -521.289875671 -521.290392678 -521.290392678 Force two-norm initial, final = 0.317922 2.69302e-11 Force max component initial, final = 0.263023 1.12099e-11 Final line search alpha, max atom move = 1 1.12099e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5341 | 0.5341 | 0.5341 | 0.0 | 87.28 Neigh | 0.0085859 | 0.0085859 | 0.0085859 | 0.0 | 1.40 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 2.74 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05181 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 833977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833977 -521.31656 -521.31656 -139.74226 -111.04358 -408.80484 100.62165 -521.31656 0 834000 -521.31717 -521.31717 2.457882 0.30789491 -4.0118922 11.077643 -521.31717 0 834100 -521.31719 -521.31719 1.1311675 -1.1431381 0.57785491 3.9587858 -521.31719 0 834200 -521.31719 -521.31719 -0.012049993 -0.020917495 -0.0019743814 -0.013258103 -521.31719 0 834300 -521.31719 -521.31719 0.011198749 -0.03251768 0.024531295 0.041582633 -521.31719 0 834400 -521.31719 -521.31719 0.00021129059 0.00055276128 0.00055980383 -0.00047869333 -521.31719 0 834407 -521.31719 -521.31719 -0.003021865 -0.0022096319 -0.0040875885 -0.0027683748 -521.31719 0 Loop time of 0.483041 on 1 procs for 430 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 = -521.316555302 -521.317193541 -521.317193541 Force two-norm initial, final = 0.343495 4.04941e-06 Force max component initial, final = 0.30546 3.05433e-06 Final line search alpha, max atom move = 1 3.05433e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40044 | 0.40044 | 0.40044 | 0.0 | 82.90 Neigh | 0.026873 | 0.026873 | 0.026873 | 0.0 | 5.56 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.04071 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 834407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834407 -521.3446 -521.3446 -191.37133 -208.64325 -351.77681 -13.693942 -521.3446 0 834500 -521.34516 -521.34516 -1.111825 2.730685 -4.4768545 -1.5893055 -521.34516 0 834600 -521.34516 -521.34516 -1.5083082 -1.4229629 -0.61785068 -2.4841109 -521.34516 0 834700 -521.34516 -521.34516 -0.33933793 0.076274973 -0.90141603 -0.19287274 -521.34516 0 834800 -521.34516 -521.34516 0.00080108025 -0.0019374544 0.0038075875 0.00053310763 -521.34516 0 834900 -521.34516 -521.34516 0.00013170222 0.0001268893 0.00013089237 0.00013732501 -521.34516 0 835000 -521.34516 -521.34516 -7.290644e-09 -3.6338469e-09 4.2628256e-10 -1.8664368e-08 -521.34516 0 835073 -521.34516 -521.34516 -1.5315826e-08 -5.3952069e-09 -2.1936119e-08 -1.8616152e-08 -521.34516 0 Loop time of 0.703239 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.344595199 -521.345158327 -521.345158327 Force two-norm initial, final = 0.321748 2.26822e-11 Force max component initial, final = 0.262827 1.6389e-11 Final line search alpha, max atom move = 1 1.6389e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60175 | 0.60175 | 0.60175 | 0.0 | 85.57 Neigh | 0.02009 | 0.02009 | 0.02009 | 0.0 | 2.86 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.10 Other | | 0.06028 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 835073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835073 -521.36239 -521.36239 -164.63443 -207.30478 -219.95948 -66.639028 -521.36239 0 835100 -521.36264 -521.36264 7.8069245 7.8059889 7.8319917 7.7827931 -521.36264 0 835200 -521.36265 -521.36265 -0.081900507 0.38487773 -0.076526898 -0.55405235 -521.36265 0 835300 -521.36265 -521.36265 -1.2388498 -1.3830618 -1.3191245 -1.0143631 -521.36265 0 835400 -521.36265 -521.36265 -0.28695444 -0.22327109 -0.30752353 -0.33006869 -521.36265 0 835500 -521.36265 -521.36265 -0.34530198 -0.84539562 -0.46690107 0.27639076 -521.36265 0 835600 -521.36265 -521.36265 -0.093175196 -0.087190993 -0.21253202 0.020197426 -521.36265 0 835700 -521.36265 -521.36265 -0.11505676 -0.1211456 -0.14924776 -0.074776923 -521.36265 0 835800 -521.36265 -521.36265 -0.30012585 -0.32769899 -0.18128546 -0.3913931 -521.36265 0 835900 -521.36265 -521.36265 0.095043535 0.069499051 0.14471987 0.07091168 -521.36265 0 836000 -521.36265 -521.36265 0.0004661319 -0.00097395466 -0.00016358984 0.0025359402 -521.36265 0 836100 -521.36265 -521.36265 0.00040973728 5.8166742e-05 0.00043497563 0.00073606945 -521.36265 0 836200 -521.36265 -521.36265 -3.389839e-06 -3.4111114e-06 -3.4401988e-06 -3.3182068e-06 -521.36265 0 836282 -521.36265 -521.36265 3.6468405e-09 3.5912543e-09 1.3636447e-09 5.9856224e-09 -521.36265 0 Loop time of 1.39325 on 1 procs for 1209 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 = -521.362390003 -521.362648804 -521.362648804 Force two-norm initial, final = 0.240534 8.42884e-12 Force max component initial, final = 0.164325 4.47142e-12 Final line search alpha, max atom move = 1 4.47142e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 86.78 Neigh | 0.03219 | 0.03219 | 0.03219 | 0.0 | 2.31 Comm | 0.037512 | 0.037512 | 0.037512 | 0.0 | 2.69 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.10 Other | | 0.1127 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 836282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836282 -521.36123 -521.36123 -21.565083 33.570339 -75.758196 -22.507393 -521.36123 0 836300 -521.36125 -521.36125 -3.3935397 -5.8707081 -11.877669 7.5677579 -521.36125 0 836400 -521.36125 -521.36125 0.18925355 0.14735838 0.31954538 0.1008569 -521.36125 0 836500 -521.36125 -521.36125 -0.046820578 -0.058731126 -0.041985119 -0.039745488 -521.36125 0 836600 -521.36125 -521.36125 -0.011872813 -0.011710388 -0.014422456 -0.0094855946 -521.36125 0 836700 -521.36125 -521.36125 -8.1482462e-05 -7.3743842e-05 -7.9472713e-05 -9.123083e-05 -521.36125 0 836800 -521.36125 -521.36125 -7.2047201e-08 -6.4705081e-08 -1.0173378e-07 -4.9702738e-08 -521.36125 0 836809 -521.36125 -521.36125 1.2408081e-08 2.3383036e-09 2.1664244e-08 1.3221696e-08 -521.36125 0 Loop time of 0.576526 on 1 procs for 527 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 = -521.361229476 -521.361246103 -521.361246103 Force two-norm initial, final = 0.0666681 2.18307e-11 Force max component initial, final = 0.0565926 1.61837e-11 Final line search alpha, max atom move = 1 1.61837e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.508 | 0.508 | 0.508 | 0.0 | 88.11 Neigh | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.15 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 2.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.05133 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 836809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836809 -521.34135 -521.34135 216.07796 512.3915 31.269097 104.57328 -521.34135 0 836900 -521.3418 -521.3418 -4.5830873 -8.7382468 -7.0560133 2.0449981 -521.3418 0 837000 -521.34181 -521.34181 -0.0011844078 -0.024200627 -0.0035702391 0.024217642 -521.34181 0 837100 -521.34181 -521.34181 -0.0021762917 0.016382502 -0.030098439 0.0071870619 -521.34181 0 837132 -521.34181 -521.34181 -0.029870183 -0.032948968 -0.036623102 -0.02003848 -521.34181 0 Loop time of 0.344124 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.341351104 -521.341805052 -521.341805052 Force two-norm initial, final = 0.400625 4.06807e-05 Force max component initial, final = 0.382761 2.73621e-05 Final line search alpha, max atom move = 1 2.73621e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28931 | 0.28931 | 0.28931 | 0.0 | 84.07 Neigh | 0.014452 | 0.014452 | 0.014452 | 0.0 | 4.20 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 2.95 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.08 Other | | 0.02988 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 837132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837132 -521.31228 -521.31228 360.44065 772.28875 76.47224 232.56097 -521.31228 0 837200 -521.31391 -521.31391 -18.473862 -16.690317 -18.44151 -20.289758 -521.31391 0 837300 -521.31393 -521.31393 -0.066161148 0.06649855 -0.016700084 -0.24828191 -521.31393 0 837400 -521.31393 -521.31393 -0.16693235 -0.35533628 -0.060251909 -0.085208865 -521.31393 0 837500 -521.31393 -521.31393 0.037552565 -0.099273442 0.42485142 -0.21292028 -521.31393 0 837600 -521.31393 -521.31393 0.00061179079 0.0011460676 -0.00036995471 0.0010592595 -521.31393 0 837700 -521.31393 -521.31393 -3.12028e-07 -3.9188951e-07 -2.0674997e-07 -3.3744453e-07 -521.31393 0 837800 -521.31393 -521.31393 -3.4242325e-08 -2.6473656e-08 -5.8655927e-08 -1.7597393e-08 -521.31393 0 837807 -521.31393 -521.31393 -2.9108463e-08 -6.1396514e-08 9.8885123e-09 -3.5817389e-08 -521.31393 0 Loop time of 1.27302 on 1 procs for 675 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 = -521.312278657 -521.313932368 -521.313932368 Force two-norm initial, final = 0.626494 5.39745e-11 Force max component initial, final = 0.576966 4.58689e-11 Final line search alpha, max atom move = 1 4.58689e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 86.35 Neigh | 0.040663 | 0.040663 | 0.040663 | 0.0 | 3.19 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 3.03 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.09371 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 837807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837807 -521.28406 -521.28406 257.50396 416.30285 64.778457 291.43056 -521.28406 0 837900 -521.28666 -521.28666 -4.8736212 -35.573276 38.476504 -17.524092 -521.28666 0 838000 -521.28667 -521.28667 3.7203712 4.0508664 1.0814041 6.0288433 -521.28667 0 838100 -521.28667 -521.28667 0.0026668116 0.0028852264 0.0028174036 0.0022978046 -521.28667 0 838200 -521.28667 -521.28667 -1.6514346e-05 -1.6180727e-05 -1.6256016e-05 -1.7106296e-05 -521.28667 0 838257 -521.28667 -521.28667 2.8406344e-08 2.9650381e-08 2.9929745e-08 2.5638906e-08 -521.28667 0 Loop time of 0.808301 on 1 procs for 450 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 = -521.28405576 -521.28666802 -521.28666802 Force two-norm initial, final = 0.435061 4.23827e-11 Force max component initial, final = 0.311077 2.23705e-11 Final line search alpha, max atom move = 1 2.23705e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67854 | 0.67854 | 0.67854 | 0.0 | 83.95 Neigh | 0.038505 | 0.038505 | 0.038505 | 0.0 | 4.76 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 3.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.06 Other | | 0.06392 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 838257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838257 -521.25933 -521.25933 62.023704 -185.31287 24.266378 347.1176 -521.25933 0 838300 -521.26244 -521.26244 37.023232 90.15664 -29.504488 50.417543 -521.26244 0 838400 -521.26251 -521.26251 16.209791 13.607812 20.884851 14.136708 -521.26251 0 838500 -521.26252 -521.26252 -0.2938009 -0.21268032 -0.34852406 -0.32019834 -521.26252 0 838600 -521.26252 -521.26252 -0.031940407 -0.060583771 0.043762694 -0.079000143 -521.26252 0 838700 -521.26252 -521.26252 0.0023226071 7.0312293e-05 0.0050985068 0.0017990022 -521.26252 0 838800 -521.26252 -521.26252 -4.2133473e-08 3.2123769e-07 -9.0682217e-07 4.5918406e-07 -521.26252 0 838822 -521.26252 -521.26252 -4.3229682e-08 -7.0870321e-08 -1.5409415e-08 -4.3409311e-08 -521.26252 0 Loop time of 0.654951 on 1 procs for 565 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 = -521.259325303 -521.262518131 -521.262518131 Force two-norm initial, final = 0.374395 9.19402e-11 Force max component initial, final = 0.259435 5.29826e-11 Final line search alpha, max atom move = 1 5.29826e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53558 | 0.53558 | 0.53558 | 0.0 | 81.77 Neigh | 0.047241 | 0.047241 | 0.047241 | 0.0 | 7.21 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 2.86 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.08 Other | | 0.05275 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 838822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838822 -521.23634 -521.23634 30.116225 -391.86079 -15.349065 497.55853 -521.23634 0 838900 -521.24032 -521.24032 16.241141 -8.3876431 69.105242 -11.994175 -521.24032 0 839000 -521.24037 -521.24037 -0.68095258 -3.4921761 -2.5271285 3.9764469 -521.24037 0 839100 -521.24037 -521.24037 -0.0070649639 -0.016134975 9.3959568e-05 -0.0051538769 -521.24037 0 839200 -521.24037 -521.24037 -8.2538778e-05 -9.581469e-05 -8.8963684e-05 -6.283796e-05 -521.24037 0 839221 -521.24037 -521.24037 -4.2426305e-08 1.5938488e-06 -1.8406675e-06 1.1953976e-07 -521.24037 0 Loop time of 0.498845 on 1 procs for 399 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 = -521.236336648 -521.240370912 -521.240370912 Force two-norm initial, final = 0.539531 4.53303e-09 Force max component initial, final = 0.371943 1.3762e-09 Final line search alpha, max atom move = 1 1.3762e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41477 | 0.41477 | 0.41477 | 0.0 | 83.15 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 5.92 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 2.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.08 Other | | 0.03985 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 839221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839221 -521.21358 -521.21358 190.52608 -105.33289 -41.855539 718.76667 -521.21358 0 839300 -521.21869 -521.21869 6.796263 -24.313967 73.122885 -28.42013 -521.21869 0 839400 -521.21872 -521.21872 2.2332608 -1.0064079 0.76513797 6.9410524 -521.21872 0 839500 -521.21872 -521.21872 -0.33474911 -0.28371489 -0.54963416 -0.17089828 -521.21872 0 839600 -521.21872 -521.21872 -0.0015729647 0.0021368872 -0.004221829 -0.0026339524 -521.21872 0 839700 -521.21872 -521.21872 0.00016111537 1.0051279e-05 0.00025485751 0.00021843732 -521.21872 0 839800 -521.21872 -521.21872 1.220582e-06 1.2844711e-06 8.5009275e-07 1.527182e-06 -521.21872 0 839900 -521.21872 -521.21872 6.8640959e-08 3.7847215e-08 8.3303328e-08 8.4772333e-08 -521.21872 0 839959 -521.21872 -521.21872 -8.9590985e-08 -1.5061142e-07 -2.5647867e-08 -9.2513672e-08 -521.21872 0 Loop time of 0.888016 on 1 procs for 738 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 = -521.21358175 -521.21872187 -521.21872187 Force two-norm initial, final = 0.616583 1.34157e-10 Force max component initial, final = 0.537408 1.1265e-10 Final line search alpha, max atom move = 1 1.1265e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73214 | 0.73214 | 0.73214 | 0.0 | 82.45 Neigh | 0.051037 | 0.051037 | 0.051037 | 0.0 | 5.75 Comm | 0.037026 | 0.037026 | 0.037026 | 0.0 | 4.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.08 Other | | 0.067 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 839959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839959 -521.1901 -521.1901 341.49339 219.78941 -65.86674 870.5575 -521.1901 0 840000 -521.19564 -521.19564 -27.573826 -41.46232 -20.844616 -20.414542 -521.19564 0 840100 -521.19579 -521.19579 -4.3436463 -5.7734156 -4.0793199 -3.1782034 -521.19579 0 840200 -521.19579 -521.19579 0.058607296 0.16426136 0.055451307 -0.043890779 -521.19579 0 840300 -521.19579 -521.19579 0.3015282 0.74405547 -0.062747256 0.22327639 -521.19579 0 840400 -521.19579 -521.19579 -0.013978554 -0.031391291 -0.015298071 0.0047537015 -521.19579 0 840500 -521.19579 -521.19579 -0.052421231 -0.035831101 -0.076122118 -0.045310474 -521.19579 0 840600 -521.19579 -521.19579 -0.050789827 -0.049170757 -0.028837495 -0.07436123 -521.19579 0 840700 -521.19579 -521.19579 -0.011533421 -0.010696972 -0.011087669 -0.012815623 -521.19579 0 840748 -521.19579 -521.19579 -0.00076468855 -0.00090126961 -0.0012668149 -0.0001259811 -521.19579 0 Loop time of 1.02367 on 1 procs for 789 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 = -521.190102129 -521.19579214 -521.19579214 Force two-norm initial, final = 0.739225 1.16879e-06 Force max component initial, final = 0.651062 9.47712e-07 Final line search alpha, max atom move = 1 9.47712e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86144 | 0.86144 | 0.86144 | 0.0 | 84.15 Neigh | 0.047436 | 0.047436 | 0.047436 | 0.0 | 4.63 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 3.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.07 Other | | 0.07503 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 840748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840748 -521.16406 -521.16406 359.29013 310.07138 -100.43609 868.2351 -521.16406 0 840800 -521.1691 -521.1691 20.834029 8.5011993 46.100101 7.9007865 -521.1691 0 840900 -521.16925 -521.16925 1.2844359 0.59689127 1.1163963 2.14002 -521.16925 0 841000 -521.16925 -521.16925 -0.023129843 0.068944686 0.32486532 -0.46319954 -521.16925 0 841100 -521.16925 -521.16925 -0.026315712 0.11143133 -0.052184225 -0.13819424 -521.16925 0 841200 -521.16925 -521.16925 4.2161741e-06 7.0032641e-05 -7.4526376e-05 1.7142257e-05 -521.16925 0 841300 -521.16925 -521.16925 2.0631394e-07 -6.3092411e-07 -5.2742363e-07 1.7772896e-06 -521.16925 0 841356 -521.16925 -521.16925 1.7235174e-08 7.6233808e-09 2.2255589e-08 2.1826553e-08 -521.16925 0 Loop time of 1.02773 on 1 procs for 608 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 = -521.164062621 -521.16924819 -521.16924819 Force two-norm initial, final = 0.75351 3.06639e-11 Force max component initial, final = 0.649512 1.66543e-11 Final line search alpha, max atom move = 1 1.66543e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88704 | 0.88704 | 0.88704 | 0.0 | 86.31 Neigh | 0.025782 | 0.025782 | 0.025782 | 0.0 | 2.51 Comm | 0.032328 | 0.032328 | 0.032328 | 0.0 | 3.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.08179 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 841356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841356 -521.17306 -521.17306 -137.4589 -75.310727 -49.00275 -288.06321 -521.17306 0 841400 -521.1732 -521.1732 -18.845857 -108.33611 -24.469072 76.267607 -521.1732 0 841500 -521.17321 -521.17321 0.032609438 0.13168876 -0.062983915 0.02912347 -521.17321 0 841600 -521.17321 -521.17321 -0.035050124 -0.14323749 0.17591008 -0.13782296 -521.17321 0 841700 -521.17321 -521.17321 0.27583001 0.27779368 0.29445894 0.25523741 -521.17321 0 841800 -521.17321 -521.17321 0.00013413555 3.6657526e-05 0.00033689996 2.8849167e-05 -521.17321 0 841900 -521.17321 -521.17321 -3.0751155e-05 8.371799e-06 -9.7253812e-05 -3.3714515e-06 -521.17321 0 842000 -521.17321 -521.17321 2.8756368e-08 3.4792994e-08 3.8379367e-08 1.3096744e-08 -521.17321 0 842011 -521.17321 -521.17321 5.3789639e-08 4.1432259e-09 8.5073442e-08 7.215225e-08 -521.17321 0 Loop time of 0.711877 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.173064525 -521.173212217 -521.173212217 Force two-norm initial, final = 0.228501 8.36325e-11 Force max component initial, final = 0.215555 6.3655e-11 Final line search alpha, max atom move = 1 6.3655e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60262 | 0.60262 | 0.60262 | 0.0 | 84.65 Neigh | 0.023797 | 0.023797 | 0.023797 | 0.0 | 3.34 Comm | 0.021341 | 0.021341 | 0.021341 | 0.0 | 3.00 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.0633 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 842011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842011 -521.13816 -521.13816 216.26977 97.570072 -171.30341 722.54265 -521.13816 0 842100 -521.14199 -521.14199 -15.535256 -11.544352 -11.758545 -23.302872 -521.14199 0 842200 -521.142 -521.142 0.82649648 0.88313418 1.808277 -0.21192178 -521.142 0 842300 -521.142 -521.142 0.2221428 0.066496686 -0.012692039 0.61262374 -521.142 0 842400 -521.142 -521.142 -0.52971849 -0.19751659 -0.63563106 -0.75600783 -521.142 0 842500 -521.142 -521.142 0.0019730862 0.0019404402 0.0020075875 0.001971231 -521.142 0 842600 -521.142 -521.142 1.2024692e-06 2.2554893e-06 -1.5006316e-07 1.5019815e-06 -521.142 0 842700 -521.142 -521.142 4.3340446e-08 2.3579309e-07 -4.4138982e-08 -6.163277e-08 -521.142 0 842764 -521.142 -521.142 3.007552e-09 2.3455556e-08 -2.7073079e-08 1.2640179e-08 -521.142 0 Loop time of 0.871076 on 1 procs for 753 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 = -521.138158891 -521.141997548 -521.141997548 Force two-norm initial, final = 0.617495 2.88218e-11 Force max component initial, final = 0.540634 2.0262e-11 Final line search alpha, max atom move = 1 2.0262e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73734 | 0.73734 | 0.73734 | 0.0 | 84.65 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 3.38 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07811 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 842764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842764 -521.10323 -521.10323 -42.803605 -293.70996 -264.45642 429.75556 -521.10323 0 842800 -521.10544 -521.10544 23.830031 15.801534 25.75605 29.932509 -521.10544 0 842900 -521.1055 -521.1055 0.27764544 -1.7653937 -0.34894999 2.94728 -521.1055 0 843000 -521.10551 -521.10551 -0.65253048 -1.3390676 0.19953544 -0.8180593 -521.10551 0 843100 -521.10551 -521.10551 -0.013445317 0.0042142787 -0.017584036 -0.026966195 -521.10551 0 843167 -521.10551 -521.10551 0.00038895548 -0.0080109229 0.016863449 -0.0076856599 -521.10551 0 Loop time of 0.522871 on 1 procs for 403 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 = -521.103226984 -521.105505641 -521.105505641 Force two-norm initial, final = 0.484264 1.55724e-05 Force max component initial, final = 0.321627 1.26221e-05 Final line search alpha, max atom move = 1 1.26221e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41652 | 0.41652 | 0.41652 | 0.0 | 79.66 Neigh | 0.044359 | 0.044359 | 0.044359 | 0.0 | 8.48 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 3.21 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04466 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 843167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843167 -521.06501 -521.06501 -324.7537 -711.11941 -371.10379 107.96212 -521.06501 0 843200 -521.0661 -521.0661 3.8981794 11.450092 -2.345673 2.590119 -521.0661 0 843300 -521.06612 -521.06612 -1.0684114 -1.0587536 -1.4855139 -0.66096664 -521.06612 0 843400 -521.06612 -521.06612 -2.394674 -0.83287492 -1.8271098 -4.5240373 -521.06612 0 843500 -521.06612 -521.06612 -0.19362311 -0.18393531 -0.31096275 -0.085971264 -521.06612 0 843600 -521.06612 -521.06612 -0.0019334757 0.020624033 -0.032804898 0.0063804373 -521.06612 0 843700 -521.06612 -521.06612 0.00052349983 -0.0024553749 0.0049002539 -0.00087437946 -521.06612 0 843800 -521.06612 -521.06612 -0.0024774208 -0.0011717243 -0.0036696383 -0.0025908999 -521.06612 0 843900 -521.06612 -521.06612 0.00014119155 0.003273624 -0.0037612469 0.00091119751 -521.06612 0 844000 -521.06612 -521.06612 6.6217888e-07 1.6653773e-06 -1.0409351e-07 4.2525289e-07 -521.06612 0 844076 -521.06612 -521.06612 -1.6642364e-08 -1.0101931e-08 -5.0586189e-08 1.0761027e-08 -521.06612 0 Loop time of 1.37617 on 1 procs for 909 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 = -521.065008106 -521.066120177 -521.066120177 Force two-norm initial, final = 0.625262 4.00158e-11 Force max component initial, final = 0.532255 3.78625e-11 Final line search alpha, max atom move = 1 3.78625e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 84.30 Neigh | 0.0361 | 0.0361 | 0.0361 | 0.0 | 2.62 Comm | 0.046983 | 0.046983 | 0.046983 | 0.0 | 3.41 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1317 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 844076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844076 -521.02746 -521.02746 -508.72555 -945.1765 -451.49943 -129.50073 -521.02746 0 844100 -521.02798 -521.02798 0.51083694 3.2132135 -2.8218715 1.1411688 -521.02798 0 844200 -521.02798 -521.02798 -5.5813065 -2.9538706 -9.2207668 -4.5692822 -521.02798 0 844300 -521.02798 -521.02798 -3.4169332 -6.0240079 -1.1291809 -3.0976109 -521.02798 0 844400 -521.02798 -521.02798 -1.5794477 -1.4877944 -0.25332158 -2.9972272 -521.02798 0 844500 -521.02798 -521.02798 0.21008931 0.22952714 0.26676281 0.13397799 -521.02798 0 844600 -521.02798 -521.02798 -0.00027071094 0.0057906719 -0.012651525 0.0060487198 -521.02798 0 844700 -521.02798 -521.02798 -0.0026991238 -0.013587911 0.0057053025 -0.00021476324 -521.02798 0 844800 -521.02798 -521.02798 -0.021585843 -0.025209181 -0.018820433 -0.020727913 -521.02798 0 844900 -521.02798 -521.02798 1.8043186e-07 -1.4838815e-06 2.7880726e-06 -7.6289547e-07 -521.02798 0 844933 -521.02798 -521.02798 2.1182217e-07 1.8691191e-07 2.6779362e-07 1.8076099e-07 -521.02798 0 Loop time of 0.875952 on 1 procs for 857 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 = -521.027461032 -521.027980322 -521.027980322 Force two-norm initial, final = 0.797624 3.61071e-10 Force max component initial, final = 0.707439 2.0042e-10 Final line search alpha, max atom move = 1 2.0042e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7664 | 0.7664 | 0.7664 | 0.0 | 87.49 Neigh | 0.0085051 | 0.0085051 | 0.0085051 | 0.0 | 0.97 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 2.76 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07594 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 844933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844933 -520.99495 -520.99495 -508.64643 -854.34377 -469.03724 -202.55827 -520.99495 0 845000 -520.99522 -520.99522 -5.9781928 -6.4384462 -5.726955 -5.7691773 -520.99522 0 845100 -520.99522 -520.99522 0.30959565 0.24765727 0.065764289 0.6153654 -520.99522 0 845200 -520.99522 -520.99522 0.022954445 0.011393703 0.021686816 0.035782817 -520.99522 0 845284 -520.99522 -520.99522 0.0015524886 0.0015507313 0.0017131773 0.0013935574 -520.99522 0 Loop time of 0.385957 on 1 procs for 351 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 = -520.994948908 -520.995222442 -520.995222442 Force two-norm initial, final = 0.749326 2.98334e-06 Force max component initial, final = 0.639401 1.28206e-06 Final line search alpha, max atom move = 1 1.28206e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33237 | 0.33237 | 0.33237 | 0.0 | 86.12 Neigh | 0.0091262 | 0.0091262 | 0.0091262 | 0.0 | 2.36 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 2.77 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03332 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 845284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845284 -520.97053 -520.97053 -339.44385 -485.12111 -422.23951 -110.97092 -520.97053 0 845300 -520.97067 -520.97067 6.4100559 6.3485219 6.3469654 6.5346806 -520.97067 0 845400 -520.97068 -520.97068 0.087065349 -0.74563879 0.66275108 0.34408376 -520.97068 0 845500 -520.97068 -520.97068 -0.2379041 -0.27134251 -0.01224502 -0.43012476 -520.97068 0 845600 -520.97068 -520.97068 -0.26947686 -0.36083254 -0.44280328 -0.0047947598 -520.97068 0 845700 -520.97068 -520.97068 -0.17024247 -0.90601632 0.13855907 0.25672983 -520.97068 0 845800 -520.97068 -520.97068 -0.0064404157 -0.013935857 -0.014724221 0.0093388301 -520.97068 0 845900 -520.97068 -520.97068 -0.0062970543 -0.019436921 0.020448614 -0.019902855 -520.97068 0 845993 -520.97068 -520.97068 0.00016875877 -0.002122661 0.0013567072 0.0012722301 -520.97068 0 Loop time of 0.749524 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.970526839 -520.970679237 -520.970679237 Force two-norm initial, final = 0.49209 1.05907e-05 Force max component initial, final = 0.363033 2.35353e-06 Final line search alpha, max atom move = 1 2.35353e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64876 | 0.64876 | 0.64876 | 0.0 | 86.56 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 1.97 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06414 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 845993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845993 -520.95599 -520.95599 -115.04392 -42.529377 -348.30637 45.703999 -520.95599 0 846000 -520.95607 -520.95607 -36.357623 -32.339314 -48.974916 -27.758639 -520.95607 0 846100 -520.95609 -520.95609 -0.046433097 -0.097958945 -0.19727597 0.15593562 -520.95609 0 846200 -520.95609 -520.95609 -0.14188966 -0.17640241 -0.099463578 -0.14980298 -520.95609 0 846300 -520.95609 -520.95609 -0.089986096 -0.34637725 -0.12708123 0.20350019 -520.95609 0 846400 -520.95609 -520.95609 -0.0015296484 0.00019873646 -0.0026678056 -0.002119876 -520.95609 0 846500 -520.95609 -520.95609 -3.8966554e-05 -0.00011864273 -7.7164712e-06 9.4595338e-06 -520.95609 0 846600 -520.95609 -520.95609 -2.0968212e-07 -1.8362067e-07 -3.9651697e-07 -4.8908733e-08 -520.95609 0 846700 -520.95609 -520.95609 3.6297415e-07 3.8636337e-07 6.0001225e-07 1.0254683e-07 -520.95609 0 846714 -520.95609 -520.95609 1.6628174e-08 1.3240323e-08 1.5191349e-08 2.145285e-08 -520.95609 0 Loop time of 0.78153 on 1 procs for 721 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 = -520.955993125 -520.956093045 -520.956093045 Force two-norm initial, final = 0.267934 3.92969e-11 Force max component initial, final = 0.260634 1.60519e-11 Final line search alpha, max atom move = 1 1.60519e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66401 | 0.66401 | 0.66401 | 0.0 | 84.96 Neigh | 0.024592 | 0.024592 | 0.024592 | 0.0 | 3.15 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.91 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06931 | | | 8.87 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 846714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846714 -520.95255 -520.95255 39.65056 284.35358 -280.66076 115.25885 -520.95255 0 846800 -520.9526 -520.9526 -2.2142588 -3.0740351 -1.1453741 -2.423367 -520.9526 0 846900 -520.9526 -520.9526 1.6583659 1.4587176 1.8898416 1.6265385 -520.9526 0 847000 -520.9526 -520.9526 -0.010553971 0.067391794 -0.075120978 -0.023932729 -520.9526 0 847100 -520.9526 -520.9526 0.0027503344 -0.025082081 -0.010998975 0.044332059 -520.9526 0 847200 -520.9526 -520.9526 5.6834299e-06 1.4921523e-05 7.3616951e-06 -5.2329282e-06 -520.9526 0 847274 -520.9526 -520.9526 -9.5869721e-09 7.4040359e-09 -2.6725218e-08 -9.4397347e-09 -520.9526 0 Loop time of 0.585815 on 1 procs for 560 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 = -520.95254707 -520.95260079 -520.95260079 Force two-norm initial, final = 0.31163 7.24062e-11 Force max component initial, final = 0.21278 2.08587e-11 Final line search alpha, max atom move = 1 2.08587e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51063 | 0.51063 | 0.51063 | 0.0 | 87.17 Neigh | 0.0092266 | 0.0092266 | 0.0092266 | 0.0 | 1.57 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.73 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04935 | | | 8.42 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847274 -520.96076 -520.96076 96.203691 472.62081 -210.28429 26.274558 -520.96076 0 847300 -520.96081 -520.96081 3.1854856 2.5693244 3.4697043 3.5174282 -520.96081 0 847400 -520.96082 -520.96082 0.18548279 0.23534548 0.10310704 0.21799584 -520.96082 0 847500 -520.96082 -520.96082 0.041669792 0.095283419 0.023863354 0.0058626044 -520.96082 0 847600 -520.96082 -520.96082 0.18315963 0.11404452 0.35748517 0.077949188 -520.96082 0 847700 -520.96082 -520.96082 0.00011003309 0.0013121463 0.00050043409 -0.0014824812 -520.96082 0 847800 -520.96082 -520.96082 4.3616004e-07 1.3061543e-06 -1.7708252e-06 1.773151e-06 -520.96082 0 847900 -520.96082 -520.96082 3.9145486e-08 1.2585966e-07 1.2438318e-07 -1.3280638e-07 -520.96082 0 847920 -520.96082 -520.96082 5.7879648e-07 3.9005367e-07 7.3136535e-07 6.1497041e-07 -520.96082 0 Loop time of 0.651804 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.960759382 -520.960816257 -520.960816257 Force two-norm initial, final = 0.388305 7.77851e-10 Force max component initial, final = 0.353671 5.4736e-10 Final line search alpha, max atom move = 1 5.4736e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57339 | 0.57339 | 0.57339 | 0.0 | 87.97 Neigh | 0.0033462 | 0.0033462 | 0.0033462 | 0.0 | 0.51 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 2.78 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.05621 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847920 -520.98104 -520.98104 122.47634 625.99313 -110.76223 -147.80189 -520.98104 0 848000 -520.98126 -520.98126 9.5535085 10.7698 9.7570701 8.1336558 -520.98126 0 848100 -520.98127 -520.98127 -11.82712 -10.587022 -13.717493 -11.176846 -520.98127 0 848200 -520.98127 -520.98127 -0.99807411 -0.74669711 -2.643691 0.3961658 -520.98127 0 848300 -520.98127 -520.98127 0.0011079462 -0.0048080762 -0.0031510232 0.011282938 -520.98127 0 848400 -520.98127 -520.98127 7.8524243e-05 0.00048140884 -0.0014789178 0.0012330816 -520.98127 0 848500 -520.98127 -520.98127 3.9235625e-07 1.475963e-08 5.4455867e-07 6.1775046e-07 -520.98127 0 848561 -520.98127 -520.98127 6.2790094e-09 1.921506e-08 -1.3680944e-08 1.3302912e-08 -520.98127 0 Loop time of 0.65421 on 1 procs for 641 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 = -520.98103562 -520.981265967 -520.981265967 Force two-norm initial, final = 0.491605 2.83563e-11 Force max component initial, final = 0.46845 1.43764e-11 Final line search alpha, max atom move = 1 1.43764e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56871 | 0.56871 | 0.56871 | 0.0 | 86.93 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 1.79 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 2.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.0546 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 848561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848561 -521.01396 -521.01396 161.04676 787.49856 8.0537349 -312.412 -521.01396 0 848600 -521.01449 -521.01449 -0.47123826 7.9354551 2.1028967 -11.452067 -521.01449 0 848700 -521.01451 -521.01451 2.5191581 4.5229238 0.25505154 2.779499 -521.01451 0 848800 -521.01451 -521.01451 0.088227705 0.068991349 0.10913422 0.08655755 -521.01451 0 848900 -521.01451 -521.01451 0.51588772 0.7269471 1.0360158 -0.21529978 -521.01451 0 849000 -521.01451 -521.01451 0.00088321247 0.0045502546 -0.0044084597 0.0025078425 -521.01451 0 849100 -521.01451 -521.01451 4.6173445e-05 4.804043e-05 4.2667363e-05 4.7812543e-05 -521.01451 0 849200 -521.01451 -521.01451 1.4080097e-08 3.2125483e-08 -7.507883e-09 1.762269e-08 -521.01451 0 849263 -521.01451 -521.01451 3.2767433e-08 4.006377e-08 3.2163146e-08 2.6075384e-08 -521.01451 0 Loop time of 1.02301 on 1 procs for 702 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.013959719 -521.014509692 -521.014509692 Force two-norm initial, final = 0.639993 4.57576e-11 Force max component initial, final = 0.589301 2.99731e-11 Final line search alpha, max atom move = 1 2.99731e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89597 | 0.89597 | 0.89597 | 0.0 | 87.58 Neigh | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.16 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.08187 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849263 -521.05925 -521.05925 171.03388 868.39519 98.422741 -453.71629 -521.05925 0 849300 -521.06022 -521.06022 4.9507467 -0.59250721 12.212033 3.2327148 -521.06022 0 849400 -521.06025 -521.06025 -6.1343904 -4.739321 -5.9963978 -7.6674522 -521.06025 0 849500 -521.06025 -521.06025 -2.9866105 -2.6619384 -3.1074859 -3.1904073 -521.06025 0 849600 -521.06025 -521.06025 -0.4142238 -0.31805725 -0.45024505 -0.47436911 -521.06025 0 849700 -521.06025 -521.06025 -0.032113511 -0.848514 0.54893037 0.2032431 -521.06025 0 849800 -521.06025 -521.06025 -0.73408703 -0.37787147 -1.4281454 -0.39624417 -521.06025 0 849900 -521.06025 -521.06025 0.14820902 -0.16681411 0.51331908 0.098122091 -521.06025 0 850000 -521.06025 -521.06025 0.022719922 0.039382105 0.0022349138 0.026542747 -521.06025 0 850100 -521.06025 -521.06025 -2.3244195e-06 3.1776855e-05 -2.5178039e-05 -1.3572075e-05 -521.06025 0 850200 -521.06025 -521.06025 3.3365587e-07 -2.1229253e-06 2.1439624e-06 9.7993046e-07 -521.06025 0 850265 -521.06025 -521.06025 -5.7024104e-09 9.7214977e-09 -2.587472e-08 -9.5400871e-10 -521.06025 0 Loop time of 1.76504 on 1 procs for 1002 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.059252044 -521.060247811 -521.060247811 Force two-norm initial, final = 0.746716 2.13707e-11 Force max component initial, final = 0.64982 1.93621e-11 Final line search alpha, max atom move = 1 1.93621e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5299 | 1.5299 | 1.5299 | 0.0 | 86.68 Neigh | 0.04932 | 0.04932 | 0.04932 | 0.0 | 2.79 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 2.02 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.06 Other | | 0.1489 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 850265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850265 -521.11468 -521.11468 92.682279 761.43498 120.36084 -603.74898 -521.11468 0 850300 -521.11626 -521.11626 14.246831 -24.696083 64.735678 2.7008965 -521.11626 0 850400 -521.11636 -521.11636 2.2485429 2.4968522 1.0655428 3.1832336 -521.11636 0 850500 -521.11636 -521.11636 0.086816062 0.1088075 -0.27770755 0.42934824 -521.11636 0 850600 -521.11636 -521.11636 0.32539797 0.40866538 0.42405069 0.14347784 -521.11636 0 850700 -521.11636 -521.11636 -0.0031141412 -0.0037714996 -0.0034049803 -0.0021659435 -521.11636 0 850800 -521.11636 -521.11636 0.0043614403 0.0046648696 0.0035781234 0.004841328 -521.11636 0 850900 -521.11636 -521.11636 -8.5837811e-05 -9.566064e-05 -4.3710369e-06 -0.00015748176 -521.11636 0 851000 -521.11636 -521.11636 8.8302875e-09 2.3747926e-08 1.1086265e-08 -8.3433292e-09 -521.11636 0 851026 -521.11636 -521.11636 3.1977287e-07 3.9475326e-07 2.5855884e-07 3.0600653e-07 -521.11636 0 Loop time of 0.979961 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.114684324 -521.116358798 -521.116358798 Force two-norm initial, final = 0.750386 4.25789e-10 Force max component initial, final = 0.569759 2.95296e-10 Final line search alpha, max atom move = 1 2.95296e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82801 | 0.82801 | 0.82801 | 0.0 | 84.49 Neigh | 0.032257 | 0.032257 | 0.032257 | 0.0 | 3.29 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 2.97 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.08958 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 851026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851026 -521.17631 -521.17631 -83.281985 465.49043 74.802143 -790.13853 -521.17631 0 851100 -521.17904 -521.17904 10.010865 -25.689928 33.80021 21.922314 -521.17904 0 851200 -521.17905 -521.17905 -0.12366717 -0.64619517 -0.34127484 0.61646849 -521.17905 0 851300 -521.17905 -521.17905 -0.049633145 -0.061517138 -0.067363732 -0.020018564 -521.17905 0 851400 -521.17905 -521.17905 -1.0469248e-05 -8.4947923e-06 -1.1676819e-05 -1.1236134e-05 -521.17905 0 851479 -521.17905 -521.17905 1.7208277e-08 3.6447205e-08 4.6009799e-09 1.0576645e-08 -521.17905 0 Loop time of 0.598061 on 1 procs for 453 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 = -521.176313518 -521.179048482 -521.179048482 Force two-norm initial, final = 0.719823 3.76754e-11 Force max component initial, final = 0.591194 2.72624e-11 Final line search alpha, max atom move = 1 2.72624e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48812 | 0.48812 | 0.48812 | 0.0 | 81.62 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 6.36 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05278 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 851479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851479 -521.23991 -521.23991 -311.64349 88.253261 -6.2448775 -1016.9389 -521.23991 0 851500 -521.24363 -521.24363 -23.237573 46.820387 -56.556046 -59.977061 -521.24363 0 851600 -521.24412 -521.24412 1.2615086 -0.83766058 1.3495917 3.2725947 -521.24412 0 851700 -521.24412 -521.24412 0.45239916 1.4282844 -1.3759322 1.3048452 -521.24412 0 851800 -521.24412 -521.24412 -0.70452623 0.3919311 -2.7331738 0.22766398 -521.24412 0 851900 -521.24412 -521.24412 0.16448492 0.057648837 0.014546168 0.42125976 -521.24412 0 852000 -521.24412 -521.24412 0.0031105576 0.011381335 -0.0026881497 0.00063848733 -521.24412 0 852100 -521.24412 -521.24412 0.026072909 0.028370671 0.024076737 0.025771318 -521.24412 0 852200 -521.24412 -521.24412 -3.2671443e-05 -0.00013297257 5.3638296e-05 -1.8680059e-05 -521.24412 0 852300 -521.24412 -521.24412 3.9595829e-08 -2.3032651e-07 1.9800792e-07 1.5110607e-07 -521.24412 0 852358 -521.24412 -521.24412 -1.7289749e-07 -4.3563027e-08 -2.6199954e-07 -2.1312989e-07 -521.24412 0 Loop time of 1.15928 on 1 procs for 879 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 = -521.239906387 -521.244117187 -521.244117187 Force two-norm initial, final = 0.806625 2.59323e-10 Force max component initial, final = 0.760788 1.95961e-10 Final line search alpha, max atom move = 1 1.95961e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98519 | 0.98519 | 0.98519 | 0.0 | 84.98 Neigh | 0.037169 | 0.037169 | 0.037169 | 0.0 | 3.21 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 2.86 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.1025 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 852358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852358 -521.30238 -521.30238 -523.56882 -226.85251 -89.96707 -1253.8869 -521.30238 0 852400 -521.30775 -521.30775 66.097692 41.955331 135.63888 20.698865 -521.30775 0 852500 -521.30823 -521.30823 67.415501 54.468621 72.888227 74.889655 -521.30823 0 852600 -521.30826 -521.30826 -2.2357217 -8.554044 -1.8376173 3.6844961 -521.30826 0 852700 -521.30826 -521.30826 0.23356212 0.3841221 0.19719918 0.11936508 -521.30826 0 852800 -521.30826 -521.30826 0.017007128 0.015076754 0.019258971 0.016685658 -521.30826 0 852900 -521.30826 -521.30826 0.00066862457 0.00034593239 0.0022462556 -0.0005863143 -521.30826 0 853000 -521.30826 -521.30826 8.718337e-06 -5.9631224e-05 5.7418048e-05 2.8368187e-05 -521.30826 0 853100 -521.30826 -521.30826 3.2826732e-07 3.3048951e-07 3.6439376e-07 2.8991868e-07 -521.30826 0 853113 -521.30826 -521.30826 1.3133907e-08 3.0202193e-08 -6.1020848e-09 1.5301612e-08 -521.30826 0 Loop time of 1.03178 on 1 procs for 755 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 = -521.30238168 -521.308259584 -521.308259584 Force two-norm initial, final = 1.00225 9.02244e-11 Force max component initial, final = 0.937858 2.25829e-11 Final line search alpha, max atom move = 1 2.25829e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83263 | 0.83263 | 0.83263 | 0.0 | 80.70 Neigh | 0.078861 | 0.078861 | 0.078861 | 0.0 | 7.64 Comm | 0.030784 | 0.030784 | 0.030784 | 0.0 | 2.98 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08841 | | | 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 = 110 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 : 853113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853113 -521.36223 -521.36223 -663.62403 -373.97821 -163.31635 -1453.5775 -521.36223 0 853200 -521.36937 -521.36937 -33.073489 -63.102868 37.370117 -73.487716 -521.36937 0 853300 -521.36952 -521.36952 -7.0192893 -16.326078 -3.4389484 -1.2928416 -521.36952 0 853400 -521.36952 -521.36952 -2.832784 -3.3133272 -2.4722013 -2.7128235 -521.36952 0 853500 -521.36953 -521.36953 -0.0012314991 -0.0048039505 0.0040839086 -0.0029744553 -521.36953 0 853600 -521.36953 -521.36953 -1.7323901e-06 -2.1770893e-06 9.5318889e-06 -1.255197e-05 -521.36953 0 853700 -521.36953 -521.36953 -1.1516018e-07 -2.0823203e-07 2.3745826e-07 -3.7470677e-07 -521.36953 0 853800 -521.36953 -521.36953 -4.5018239e-09 -3.2403724e-09 -5.8091992e-09 -4.4559001e-09 -521.36953 0 853850 -521.36953 -521.36953 7.1261603e-09 7.8166321e-09 6.2328359e-09 7.3290129e-09 -521.36953 0 Loop time of 0.967282 on 1 procs for 737 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 = -521.362227216 -521.369525228 -521.369525228 Force two-norm initial, final = 1.17679 9.45137e-12 Force max component initial, final = 1.08692 5.8429e-12 Final line search alpha, max atom move = 1 5.8429e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78766 | 0.78766 | 0.78766 | 0.0 | 81.43 Neigh | 0.063688 | 0.063688 | 0.063688 | 0.0 | 6.58 Comm | 0.029688 | 0.029688 | 0.029688 | 0.0 | 3.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.08527 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 112 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 : 853850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853850 -521.41905 -521.41905 -710.6922 -318.87159 -223.44897 -1589.756 -521.41905 0 853900 -521.42671 -521.42671 169.16658 150.31062 190.35057 166.83855 -521.42671 0 854000 -521.42712 -521.42712 22.551491 7.9832727 40.45685 19.21435 -521.42712 0 854100 -521.42714 -521.42714 -1.9250191 -1.1546749 -1.6852818 -2.9351007 -521.42714 0 854200 -521.42714 -521.42714 -0.05422391 -0.28250243 0.061811045 0.058019652 -521.42714 0 854300 -521.42714 -521.42714 -3.6467573e-06 6.6525032e-06 -1.4364518e-05 -3.2282575e-06 -521.42714 0 854400 -521.42714 -521.42714 3.765494e-08 -4.8757479e-08 8.1984808e-08 7.973749e-08 -521.42714 0 854422 -521.42714 -521.42714 -1.3169012e-09 -5.9280805e-08 8.2256969e-08 -2.6926868e-08 -521.42714 0 Loop time of 0.803954 on 1 procs for 572 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 = -521.419046862 -521.427142866 -521.427142866 Force two-norm initial, final = 1.27089 8.13619e-11 Force max component initial, final = 1.18837 6.14647e-11 Final line search alpha, max atom move = 1 6.14647e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64576 | 0.64576 | 0.64576 | 0.0 | 80.32 Neigh | 0.064181 | 0.064181 | 0.064181 | 0.0 | 7.98 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 3.07 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.09 Other | | 0.06843 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 106 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 : 854422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854422 -521.47354 -521.47354 -761.50064 -257.8563 -279.99753 -1746.6481 -521.47354 0 854500 -521.48217 -521.48217 -161.96467 -142.71343 -190.12493 -153.05565 -521.48217 0 854600 -521.48225 -521.48225 -15.949569 -13.578474 -24.324192 -9.9460394 -521.48225 0 854700 -521.48225 -521.48225 -0.21631872 -2.4134317 0.55299705 1.2114785 -521.48225 0 854800 -521.48225 -521.48225 0.0004060375 0.00038547555 0.00036836663 0.00046427033 -521.48225 0 854900 -521.48225 -521.48225 1.1243845e-07 1.0890644e-07 3.989987e-07 -1.705898e-07 -521.48225 0 854922 -521.48225 -521.48225 5.5699861e-08 1.1959824e-07 -1.8578728e-08 6.6080073e-08 -521.48225 0 Loop time of 0.713826 on 1 procs for 500 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 = -521.473538742 -521.48225023 -521.48225023 Force two-norm initial, final = 1.37971 1.04558e-10 Force max component initial, final = 1.30522 8.93328e-11 Final line search alpha, max atom move = 1 8.93328e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56121 | 0.56121 | 0.56121 | 0.0 | 78.62 Neigh | 0.064197 | 0.064197 | 0.064197 | 0.0 | 8.99 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 3.05 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.06597 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854922 -521.52991 -521.52991 -996.30183 -605.65522 -344.87906 -2038.3712 -521.52991 0 855000 -521.53982 -521.53982 33.518629 29.350276 53.84726 17.358352 -521.53982 0 855100 -521.53999 -521.53999 -0.51598085 2.6240657 -5.7871623 1.6151541 -521.53999 0 855200 -521.53999 -521.53999 -0.36332091 -2.0099661 0.8171127 0.10289065 -521.53999 0 855300 -521.53999 -521.53999 -0.086659647 -0.075372183 -0.094955407 -0.08965135 -521.53999 0 855400 -521.53999 -521.53999 6.0025543e-05 -9.6030942e-05 3.3750117e-05 0.00024235745 -521.53999 0 855500 -521.53999 -521.53999 2.593962e-07 2.7638026e-07 3.5721296e-07 1.4459539e-07 -521.53999 0 855546 -521.53999 -521.53999 -7.0186567e-08 -1.0406987e-07 -3.8004591e-08 -6.8485243e-08 -521.53999 0 Loop time of 0.814491 on 1 procs for 624 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 = -521.529908382 -521.539993192 -521.539993192 Force two-norm initial, final = 1.64773 1.02582e-10 Force max component initial, final = 1.52267 7.7707e-11 Final line search alpha, max atom move = 1 7.7707e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67163 | 0.67163 | 0.67163 | 0.0 | 82.46 Neigh | 0.048491 | 0.048491 | 0.048491 | 0.0 | 5.95 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 2.97 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.0693 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 855546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855546 -521.59685 -521.59685 -1368.3429 -1378.8609 -401.46589 -2324.7019 -521.59685 0 855600 -521.60776 -521.60776 302.56708 448.34369 255.7213 203.63626 -521.60776 0 855700 -521.60807 -521.60807 -1.6698999 -9.1679764 -1.9226757 6.0809525 -521.60807 0 855800 -521.60807 -521.60807 1.3958491 -0.66028115 0.65708759 4.1907408 -521.60807 0 855880 -521.60807 -521.60807 0.0028236515 -0.07165054 0.0021503486 0.077971146 -521.60807 0 Loop time of 0.493229 on 1 procs for 334 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 = -521.596851844 -521.608069545 -521.608069545 Force two-norm initial, final = 2.07281 0.000104586 Force max component initial, final = 1.73579 5.82224e-05 Final line search alpha, max atom move = 1 5.82224e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38497 | 0.38497 | 0.38497 | 0.0 | 78.05 Neigh | 0.052664 | 0.052664 | 0.052664 | 0.0 | 10.68 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03934 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855880 -521.67582 -521.67582 -1438.9125 -1779.6415 -383.19438 -2153.9017 -521.67582 0 855900 -521.68344 -521.68344 -318.40391 -182.28779 -264.07125 -508.8527 -521.68344 0 856000 -521.6844 -521.6844 3.5591235 -6.0393762 9.9195816 6.7971653 -521.6844 0 856100 -521.68441 -521.68441 -4.5028904 -3.1926915 -5.9235234 -4.3924564 -521.68441 0 856200 -521.68441 -521.68441 -1.704687 -1.6391302 -1.1373221 -2.3376086 -521.68441 0 856300 -521.68441 -521.68441 5.2570203 11.205891 2.6643371 1.9008329 -521.68441 0 856400 -521.68441 -521.68441 -1.5726828 -2.2486993 -0.70841887 -1.7609301 -521.68441 0 856500 -521.68441 -521.68441 0.28993639 0.66528526 0.032272244 0.17225166 -521.68441 0 856600 -521.68441 -521.68441 0.42326144 0.25747949 0.64114994 0.37115489 -521.68441 0 856700 -521.68441 -521.68441 0.031098898 0.016049663 -0.018721126 0.095968158 -521.68441 0 856800 -521.68441 -521.68441 -0.0047703133 -0.034883994 -0.004297045 0.024870099 -521.68441 0 856900 -521.68441 -521.68441 -0.048481407 -0.080000366 -0.1125662 0.047122342 -521.68441 0 857000 -521.68441 -521.68441 0.00048454457 0.0020181608 0.00029750784 -0.00086203494 -521.68441 0 857100 -521.68441 -521.68441 2.7675716e-08 1.8914119e-08 6.2565265e-08 1.5477639e-09 -521.68441 0 857200 -521.68441 -521.68441 1.0672612e-08 2.8690414e-08 1.0737676e-09 2.2536533e-09 -521.68441 0 857201 -521.68441 -521.68441 -5.8920712e-09 -2.3994967e-11 -8.8344213e-09 -8.8177973e-09 -521.68441 0 Loop time of 1.87139 on 1 procs for 1321 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 = -521.675815555 -521.684414673 -521.684414673 Force two-norm initial, final = 2.13027 1.01027e-11 Force max component initial, final = 1.6074 6.58786e-12 Final line search alpha, max atom move = 1 6.58786e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5663 | 1.5663 | 1.5663 | 0.0 | 83.70 Neigh | 0.07225 | 0.07225 | 0.07225 | 0.0 | 3.86 Comm | 0.064505 | 0.064505 | 0.064505 | 0.0 | 3.45 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.08 Other | | 0.1665 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 108 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 : 857201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857201 -521.74509 -521.74509 -925.53603 -1193.1541 -242.53147 -1340.9225 -521.74509 0 857300 -521.74832 -521.74832 -0.97878541 -24.609478 37.78333 -16.110208 -521.74832 0 857400 -521.74834 -521.74834 0.73792296 0.83711756 0.83176778 0.54488354 -521.74834 0 857500 -521.74834 -521.74834 0.0812461 0.14836638 0.0045207538 0.09085117 -521.74834 0 857600 -521.74834 -521.74834 -0.035040997 0.48030841 0.43251039 -1.0179418 -521.74834 0 857700 -521.74834 -521.74834 7.7291114e-05 -2.0389347e-05 0.00012181036 0.00013045233 -521.74834 0 857800 -521.74834 -521.74834 1.9362786e-06 -3.2732189e-06 -2.9070955e-06 1.198915e-05 -521.74834 0 857900 -521.74834 -521.74834 7.4409242e-09 2.038654e-09 5.8773787e-09 1.440674e-08 -521.74834 0 857924 -521.74834 -521.74834 -4.489489e-09 -2.2165532e-09 -7.6137786e-09 -3.638135e-09 -521.74834 0 Loop time of 1.06974 on 1 procs for 723 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 = -521.745085026 -521.748344331 -521.748344331 Force two-norm initial, final = 1.36799 9.79496e-12 Force max component initial, final = 1.00022 5.67676e-12 Final line search alpha, max atom move = 1 5.67676e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88592 | 0.88592 | 0.88592 | 0.0 | 82.82 Neigh | 0.070786 | 0.070786 | 0.070786 | 0.0 | 6.62 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.08227 | | | 7.69 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 = 122 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 : 857924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857924 -521.77476 -521.77476 -194.3317 -221.60883 -32.641398 -328.74488 -521.77476 0 858000 -521.7751 -521.7751 11.826735 -0.52779314 14.628567 21.379431 -521.7751 0 858100 -521.77511 -521.77511 -0.15405198 -0.012852998 2.4015788 -2.8508818 -521.77511 0 858200 -521.77511 -521.77511 1.5511712 0.16465445 3.4497501 1.0391091 -521.77511 0 858300 -521.77511 -521.77511 -0.0088940378 -0.0069618196 -0.0046317785 -0.015088515 -521.77511 0 858400 -521.77511 -521.77511 -0.0021335078 -0.011652107 0.010837141 -0.0055855567 -521.77511 0 858477 -521.77511 -521.77511 0.0024924932 0.0011690442 0.003879991 0.0024284444 -521.77511 0 Loop time of 0.758691 on 1 procs for 553 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 = -521.774763497 -521.775113051 -521.775113051 Force two-norm initial, final = 0.305242 6.38154e-06 Force max component initial, final = 0.24515 2.8931e-06 Final line search alpha, max atom move = 1 2.8931e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58627 | 0.58627 | 0.58627 | 0.0 | 77.27 Neigh | 0.077575 | 0.077575 | 0.077575 | 0.0 | 10.22 Comm | 0.020425 | 0.020425 | 0.020425 | 0.0 | 2.69 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.07371 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 858477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858477 -521.75489 -521.75489 351.29994 384.32555 186.94376 482.6305 -521.75489 0 858500 -521.75533 -521.75533 -18.986548 -0.42072701 -31.10528 -25.433637 -521.75533 0 858600 -521.75538 -521.75538 -1.5701095 -2.7507796 -2.7207081 0.76115932 -521.75538 0 858700 -521.75538 -521.75538 0.65164596 0.70613725 0.67543414 0.57336649 -521.75538 0 858800 -521.75538 -521.75538 0.034714615 0.023531171 0.030292412 0.05032026 -521.75538 0 858900 -521.75538 -521.75538 2.3267636e-06 1.7792069e-05 3.5010287e-05 -4.5822064e-05 -521.75538 0 859000 -521.75538 -521.75538 9.1401148e-09 3.2952515e-08 -6.6578966e-08 6.1046795e-08 -521.75538 0 859021 -521.75538 -521.75538 -2.5708682e-08 -2.0901099e-08 -2.5048204e-08 -3.1176743e-08 -521.75538 0 Loop time of 0.80199 on 1 procs for 544 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 = -521.754886222 -521.755382821 -521.755382821 Force two-norm initial, final = 0.489027 3.49365e-11 Force max component initial, final = 0.359886 2.32481e-11 Final line search alpha, max atom move = 1 2.32481e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.678 | 0.678 | 0.678 | 0.0 | 84.54 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 4.17 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 2.40 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.07 Other | | 0.07059 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 859021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859021 -521.69522 -521.69522 690.17067 598.79776 407.36813 1064.3461 -521.69522 0 859100 -521.69718 -521.69718 -1.410793 1.1051194 -0.70032484 -4.6371736 -521.69718 0 859200 -521.6972 -521.6972 -1.2195106 2.0871269 -0.80262382 -4.943035 -521.6972 0 859300 -521.6972 -521.6972 -0.011740031 -0.023041663 -0.0081644378 -0.0040139921 -521.6972 0 859383 -521.6972 -521.6972 -0.0031486568 -0.0036879814 -0.002687326 -0.0030706631 -521.6972 0 Loop time of 0.462357 on 1 procs for 362 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 = -521.695224861 -521.697199162 -521.697199162 Force two-norm initial, final = 0.975751 4.10379e-06 Force max component initial, final = 0.793735 2.7508e-06 Final line search alpha, max atom move = 1 2.7508e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36079 | 0.36079 | 0.36079 | 0.0 | 78.03 Neigh | 0.049559 | 0.049559 | 0.049559 | 0.0 | 10.72 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.18 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.0369 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 859383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859383 -521.61448 -521.61448 928.39811 696.56827 608.90855 1479.7175 -521.61448 0 859400 -521.61752 -521.61752 -27.683334 -1.3059516 10.913818 -92.657868 -521.61752 0 859500 -521.61825 -521.61825 1.4054368 -1.3304245 2.5572126 2.9895223 -521.61825 0 859600 -521.61825 -521.61825 -0.83153699 -0.56109821 -0.28788884 -1.6456239 -521.61825 0 859700 -521.61825 -521.61825 -0.14178314 -0.086963318 -0.073594606 -0.2647915 -521.61825 0 859800 -521.61825 -521.61825 0.00035446875 0.0018560656 -0.012366171 0.011573512 -521.61825 0 859900 -521.61825 -521.61825 0.00099328804 0.00037924834 0.0015217345 0.0010788813 -521.61825 0 860000 -521.61825 -521.61825 -1.6511424e-06 -2.3993841e-06 -1.1677207e-06 -1.3863223e-06 -521.61825 0 860100 -521.61825 -521.61825 -1.4357571e-09 4.2853374e-08 -8.3101634e-09 -3.8850482e-08 -521.61825 0 860105 -521.61825 -521.61825 -4.9325093e-09 -1.0184785e-07 2.544184e-07 -1.6736808e-07 -521.61825 0 Loop time of 1.20424 on 1 procs for 722 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 = -521.61447532 -521.618253764 -521.618253764 Force two-norm initial, final = 1.32131 2.42227e-10 Force max component initial, final = 1.10373 1.89839e-10 Final line search alpha, max atom move = 1 1.89839e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97141 | 0.97141 | 0.97141 | 0.0 | 80.67 Neigh | 0.053393 | 0.053393 | 0.053393 | 0.0 | 4.43 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 2.28 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.151 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860105 -521.53246 -521.53246 1071.5245 776.81106 739.59136 1698.1711 -521.53246 0 860200 -521.53749 -521.53749 41.468051 51.739078 33.525279 39.139797 -521.53749 0 860300 -521.53752 -521.53752 -0.94863678 -1.9144036 0.083803675 -1.0153104 -521.53752 0 860400 -521.53752 -521.53752 -1.1912395 -0.52756693 -1.1331744 -1.9129772 -521.53752 0 860500 -521.53752 -521.53752 0.043515008 0.092199691 0.084137062 -0.045791729 -521.53752 0 860600 -521.53752 -521.53752 8.2552631e-05 4.5916492e-05 6.8101769e-05 0.00013363963 -521.53752 0 860700 -521.53752 -521.53752 4.4149567e-07 1.2691514e-06 -3.0516503e-06 3.1069859e-06 -521.53752 0 860758 -521.53752 -521.53752 -3.2794734e-07 -2.2820108e-07 -2.5734271e-07 -4.9829824e-07 -521.53752 0 Loop time of 0.87843 on 1 procs for 653 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 = -521.532462254 -521.537517496 -521.537517496 Force two-norm initial, final = 1.51849 4.5234e-10 Force max component initial, final = 1.26708 3.71803e-10 Final line search alpha, max atom move = 1 3.71803e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71397 | 0.71397 | 0.71397 | 0.0 | 81.28 Neigh | 0.072845 | 0.072845 | 0.072845 | 0.0 | 8.29 Comm | 0.023175 | 0.023175 | 0.023175 | 0.0 | 2.64 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.06767 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860758 -521.46306 -521.46306 1037.1999 746.89371 736.7841 1627.922 -521.46306 0 860800 -521.46761 -521.46761 -12.94766 245.37988 -238.44215 -45.780713 -521.46761 0 860900 -521.46785 -521.46785 -4.2481468 2.0432633 4.2065474 -18.994251 -521.46785 0 861000 -521.46785 -521.46785 -0.33919893 -0.30221519 -0.24223037 -0.47315124 -521.46785 0 861100 -521.46785 -521.46785 0.0020967993 0.0013615868 0.0017985539 0.0031302571 -521.46785 0 861200 -521.46785 -521.46785 -5.9073474e-08 -2.3558764e-07 2.7343159e-07 -2.1506438e-07 -521.46785 0 861227 -521.46785 -521.46785 4.0463376e-09 6.5630875e-09 2.6924796e-09 2.8834456e-09 -521.46785 0 Loop time of 0.641186 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.463061453 -521.467851238 -521.467851238 Force two-norm initial, final = 1.46305 1.14857e-11 Force max component initial, final = 1.21517 4.90099e-12 Final line search alpha, max atom move = 1 4.90099e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5147 | 0.5147 | 0.5147 | 0.0 | 80.27 Neigh | 0.05144 | 0.05144 | 0.05144 | 0.0 | 8.02 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.06 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.09 Other | | 0.05474 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 861227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861227 -521.40949 -521.40949 803.40765 531.28059 602.90582 1276.0365 -521.40949 0 861300 -521.41247 -521.41247 80.531454 97.004689 109.0884 35.501276 -521.41247 0 861400 -521.41256 -521.41256 36.933906 43.134547 6.9520707 60.715099 -521.41256 0 861500 -521.41257 -521.41257 0.020089085 0.076617535 -0.42548248 0.4091322 -521.41257 0 861600 -521.41257 -521.41257 -0.011412393 -0.011195152 -0.01391304 -0.0091289871 -521.41257 0 861700 -521.41257 -521.41257 0.023421269 0.02583414 0.024429654 0.020000013 -521.41257 0 861800 -521.41257 -521.41257 0.0011737501 0.017249363 -0.012331821 -0.0013962919 -521.41257 0 861900 -521.41257 -521.41257 -0.0017822932 -0.0018140865 -0.0022944507 -0.0012383425 -521.41257 0 862000 -521.41257 -521.41257 3.8132079e-07 -1.5013595e-05 1.1062781e-05 5.0947772e-06 -521.41257 0 862100 -521.41257 -521.41257 1.8719054e-08 5.8144167e-08 2.3170728e-08 -2.5157733e-08 -521.41257 0 862118 -521.41257 -521.41257 4.7601461e-09 4.6852466e-09 4.6600683e-09 4.9351232e-09 -521.41257 0 Loop time of 1.19569 on 1 procs for 891 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 = -521.409486479 -521.412565194 -521.412565194 Force two-norm initial, final = 1.13943 1.04743e-11 Force max component initial, final = 0.952909 3.68544e-12 Final line search alpha, max atom move = 1 3.68544e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99295 | 0.99295 | 0.99295 | 0.0 | 83.04 Neigh | 0.075301 | 0.075301 | 0.075301 | 0.0 | 6.30 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 2.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.09289 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 134 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 : 862118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862118 -521.36742 -521.36742 490.06048 224.47764 435.21908 810.48472 -521.36742 0 862200 -521.36871 -521.36871 10.550151 3.5552259 -2.1251066 30.220335 -521.36871 0 862300 -521.36873 -521.36873 0.011748906 0.02667919 -0.0067996759 0.015367205 -521.36873 0 862400 -521.36873 -521.36873 0.9928716 1.2769627 1.2727365 0.42891561 -521.36873 0 862500 -521.36873 -521.36873 -0.04049076 -0.44023797 0.13410891 0.18465678 -521.36873 0 862600 -521.36873 -521.36873 -0.01088109 -0.040248241 -0.085953066 0.093558037 -521.36873 0 862700 -521.36873 -521.36873 0.00078604907 0.0016698824 -0.0037317106 0.0044199755 -521.36873 0 862800 -521.36873 -521.36873 -0.011445013 -0.020513145 -0.0033567745 -0.010465121 -521.36873 0 862888 -521.36873 -521.36873 -2.6719226e-06 4.6641148e-06 1.6401142e-05 -2.9081024e-05 -521.36873 0 Loop time of 1.02318 on 1 procs for 770 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 = -521.367418106 -521.368729859 -521.368729859 Force two-norm initial, final = 0.715938 8.91387e-08 Force max component initial, final = 0.605457 2.17243e-08 Final line search alpha, max atom move = 1 2.17243e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83907 | 0.83907 | 0.83907 | 0.0 | 82.01 Neigh | 0.034863 | 0.034863 | 0.034863 | 0.0 | 3.41 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 2.56 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Other | | 0.1221 | | | 11.93 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: 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 = 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 : 862888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862888 -521.33246 -521.33246 231.8328 -27.88418 309.918 413.46458 -521.33246 0 862900 -521.33271 -521.33271 5.8319149 80.213237 186.63157 -249.34906 -521.33271 0 863000 -521.33281 -521.33281 -1.7355236 -2.7346262 -2.8450145 0.37306994 -521.33281 0 863100 -521.33281 -521.33281 0.36028092 0.93535456 -0.6005188 0.74600701 -521.33281 0 863200 -521.33281 -521.33281 0.12337009 0.15992163 0.53247449 -0.32228586 -521.33281 0 863300 -521.33281 -521.33281 0.044353164 -0.18416515 -0.093577909 0.41080256 -521.33281 0 863400 -521.33281 -521.33281 0.0047461889 4.3858821e-05 -0.066398416 0.080593124 -521.33281 0 863500 -521.33281 -521.33281 -0.0093735738 -0.021151437 0.0012495155 -0.0082187997 -521.33281 0 863554 -521.33281 -521.33281 0.030823977 0.068023726 0.032672667 -0.0082244608 -521.33281 0 Loop time of 0.890576 on 1 procs for 666 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 = -521.332461678 -521.332808212 -521.332808212 Force two-norm initial, final = 0.390354 5.77195e-05 Force max component initial, final = 0.308939 5.0836e-05 Final line search alpha, max atom move = 1 5.0836e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70836 | 0.70836 | 0.70836 | 0.0 | 79.54 Neigh | 0.034324 | 0.034324 | 0.034324 | 0.0 | 3.85 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 2.59 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.08 Other | | 0.124 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 863554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863554 -521.30328 -521.30328 74.890871 -164.32072 220.11754 168.87579 -521.30328 0 863600 -521.30332 -521.30332 11.249011 17.580736 19.674471 -3.5081743 -521.30332 0 863700 -521.30332 -521.30332 -0.28647564 -0.22747834 -0.28524204 -0.34670654 -521.30332 0 863800 -521.30332 -521.30332 -0.20773434 -0.51672372 -0.17844015 0.071960851 -521.30332 0 863900 -521.30332 -521.30332 -0.076499473 -0.16796713 -0.072349493 0.0108182 -521.30332 0 864000 -521.30332 -521.30332 -0.082869921 -0.086105669 -0.084465707 -0.078038386 -521.30332 0 864100 -521.30332 -521.30332 0.093872871 0.071119691 0.10692917 0.10356975 -521.30332 0 864200 -521.30332 -521.30332 -0.0036999531 -0.0073920631 0.00023489232 -0.0039426886 -521.30332 0 864300 -521.30332 -521.30332 -6.0494747e-05 0.0043461779 0.0022600382 -0.0067877003 -521.30332 0 864400 -521.30332 -521.30332 -4.9199009e-07 -4.5699124e-07 -4.6012366e-07 -5.5885537e-07 -521.30332 0 864434 -521.30332 -521.30332 4.3379315e-08 -6.3384559e-08 1.9590528e-07 -2.3827797e-09 -521.30332 0 Loop time of 1.08712 on 1 procs for 880 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.303275117 -521.30332269 -521.30332269 Force two-norm initial, final = 0.241535 1.55531e-10 Force max component initial, final = 0.164488 1.46391e-10 Final line search alpha, max atom move = 1 1.46391e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90576 | 0.90576 | 0.90576 | 0.0 | 83.32 Neigh | 0.051191 | 0.051191 | 0.051191 | 0.0 | 4.71 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 2.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.08 Other | | 0.1013 | | | 9.32 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: 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 = 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 : 864434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864434 -521.28133 -521.28133 19.991456 -169.90134 137.1056 92.770116 -521.28133 0 864500 -521.28139 -521.28139 1.0147853 6.2909621 -1.1069228 -2.1396834 -521.28139 0 864600 -521.28139 -521.28139 0.092100101 0.38936739 -0.1917046 0.078637508 -521.28139 0 864700 -521.28139 -521.28139 0.069078108 0.22171931 0.11216908 -0.12665407 -521.28139 0 864800 -521.28139 -521.28139 0.22477975 -0.18871667 0.41773317 0.44532274 -521.28139 0 864900 -521.28139 -521.28139 0.3388234 0.60786747 0.088588054 0.32001469 -521.28139 0 865000 -521.28139 -521.28139 0.11702979 0.17509426 0.022394677 0.15360043 -521.28139 0 865100 -521.28139 -521.28139 0.10292925 0.24882854 0.12244597 -0.06248676 -521.28139 0 865200 -521.28139 -521.28139 -0.16073765 -0.16135662 -0.1559895 -0.16486683 -521.28139 0 865300 -521.28139 -521.28139 0.00022057655 0.00022192695 0.00022191147 0.00021789125 -521.28139 0 865400 -521.28139 -521.28139 -1.9281864e-09 -2.1546623e-08 2.0095516e-08 -4.3334515e-09 -521.28139 0 865488 -521.28139 -521.28139 6.4514279e-09 1.6250736e-08 4.3885388e-09 -1.2849905e-09 -521.28139 0 Loop time of 1.1575 on 1 procs for 1054 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 = -521.281334136 -521.281391733 -521.281391733 Force two-norm initial, final = 0.180444 1.31058e-11 Force max component initial, final = 0.126967 1.2145e-11 Final line search alpha, max atom move = 1 1.2145e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 88.62 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.35 Comm | 0.030348 | 0.030348 | 0.030348 | 0.0 | 2.62 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.09 Other | | 0.09612 | | | 8.30 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 = 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 : 865488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865488 -521.26966 -521.26966 29.116767 -85.289949 32.200961 140.43929 -521.26966 0 865500 -521.26982 -521.26982 44.597671 46.485705 28.597295 58.710014 -521.26982 0 865600 -521.26983 -521.26983 -0.35885715 -0.57892553 -0.56473377 0.067087838 -521.26983 0 865700 -521.26983 -521.26983 0.011567189 0.063611816 0.062431101 -0.09134135 -521.26983 0 865800 -521.26983 -521.26983 0.023410485 0.010027752 0.035684856 0.024518848 -521.26983 0 865900 -521.26983 -521.26983 1.8878209e-06 -0.0003125175 0.00019240537 0.00012577559 -521.26983 0 866000 -521.26983 -521.26983 -2.4297651e-08 -1.0337738e-07 -1.185634e-08 4.2340762e-08 -521.26983 0 866069 -521.26983 -521.26983 -2.1765549e-09 -3.7452179e-10 -3.386706e-09 -2.7684368e-09 -521.26983 0 Loop time of 0.67789 on 1 procs for 581 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 = -521.269660843 -521.269826502 -521.269826502 Force two-norm initial, final = 0.138562 5.3447e-12 Force max component initial, final = 0.10495 2.53084e-12 Final line search alpha, max atom move = 1 2.53084e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58536 | 0.58536 | 0.58536 | 0.0 | 86.35 Neigh | 0.01274 | 0.01274 | 0.01274 | 0.0 | 1.88 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.0601 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 866069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866069 -521.27102 -521.27102 39.729845 5.3290734 -97.820394 211.68085 -521.27102 0 866100 -521.27133 -521.27133 7.0437435 4.7520479 3.3705044 13.008678 -521.27133 0 866200 -521.27133 -521.27133 -0.13025575 -1.426145 0.5163919 0.51898586 -521.27133 0 866300 -521.27133 -521.27133 -0.0012396214 -0.0012865181 -0.00082212829 -0.0016102179 -521.27133 0 866400 -521.27133 -521.27133 -1.9921449e-05 -9.0436767e-06 -0.00010981665 5.9095983e-05 -521.27133 0 866500 -521.27133 -521.27133 3.8838675e-09 7.4363194e-09 -1.0950996e-09 5.3103827e-09 -521.27133 0 866530 -521.27133 -521.27133 -1.0194662e-08 -2.589723e-08 2.5630565e-08 -3.0317322e-08 -521.27133 0 Loop time of 0.561392 on 1 procs for 461 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 = -521.271021719 -521.27132819 -521.27132819 Force two-norm initial, final = 0.192476 3.70958e-11 Force max component initial, final = 0.158187 2.26543e-11 Final line search alpha, max atom move = 1 2.26543e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47934 | 0.47934 | 0.47934 | 0.0 | 85.38 Neigh | 0.011774 | 0.011774 | 0.011774 | 0.0 | 2.10 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.88 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.05354 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 866530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866530 -521.28568 -521.28568 9.1221411 28.338696 -212.97641 212.00414 -521.28568 0 866600 -521.28614 -521.28614 -0.70636496 -0.62314591 -1.1951167 -0.30083228 -521.28614 0 866700 -521.28614 -521.28614 -0.25881986 -0.39555727 -0.60882964 0.22792732 -521.28614 0 866800 -521.28614 -521.28614 -0.18473156 0.047810539 -0.11367974 -0.48832549 -521.28614 0 866900 -521.28614 -521.28614 0.035457644 0.043909961 0.014314997 0.048147973 -521.28614 0 867000 -521.28614 -521.28614 0.0070024122 0.0058749727 0.0086026243 0.0065296397 -521.28614 0 867100 -521.28614 -521.28614 1.8632514e-06 -6.5564542e-06 6.6475494e-06 5.498659e-06 -521.28614 0 867200 -521.28614 -521.28614 9.217673e-08 -1.3718845e-06 1.0027271e-06 6.4568765e-07 -521.28614 0 867284 -521.28614 -521.28614 6.0610743e-08 -4.7146471e-08 1.8439912e-07 4.4579581e-08 -521.28614 0 Loop time of 0.877277 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 = -521.285682739 -521.286136524 -521.286136524 Force two-norm initial, final = 0.245928 1.47881e-10 Force max component initial, final = 0.159153 1.37804e-10 Final line search alpha, max atom move = 1 1.37804e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76939 | 0.76939 | 0.76939 | 0.0 | 87.70 Neigh | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.23 Comm | 0.024384 | 0.024384 | 0.024384 | 0.0 | 2.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.10 Other | | 0.08047 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 867284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867284 -521.30946 -521.30946 -73.393413 -51.780126 -280.49249 112.09238 -521.30946 0 867300 -521.31002 -521.31002 -64.769313 -81.762379 -96.199443 -16.346117 -521.31002 0 867400 -521.31004 -521.31004 0.13939233 -0.23564716 -0.66881687 1.322641 -521.31004 0 867500 -521.31004 -521.31004 -0.36243791 -0.44433074 -0.76107965 0.11809666 -521.31004 0 867600 -521.31004 -521.31004 -0.35761764 -0.18794553 -0.57418376 -0.31072363 -521.31004 0 867700 -521.31004 -521.31004 -0.00087895329 -0.032603384 0.012151351 0.017815172 -521.31004 0 867800 -521.31004 -521.31004 0.00011072589 0.0001080916 0.00010954655 0.00011453953 -521.31004 0 867900 -521.31004 -521.31004 -2.676438e-09 -1.3387536e-08 1.6555295e-08 -1.1197073e-08 -521.31004 0 867954 -521.31004 -521.31004 8.0322778e-08 1.3850969e-07 1.9158507e-08 8.3300136e-08 -521.31004 0 Loop time of 0.814391 on 1 procs for 670 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 = -521.309463596 -521.310042885 -521.310042885 Force two-norm initial, final = 0.252344 1.22185e-10 Force max component initial, final = 0.2096 1.03496e-10 Final line search alpha, max atom move = 1 1.03496e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69585 | 0.69585 | 0.69585 | 0.0 | 85.44 Neigh | 0.022893 | 0.022893 | 0.022893 | 0.0 | 2.81 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 2.85 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.07151 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 867954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867954 -521.334 -521.334 -169.60908 -186.86662 -293.71846 -28.242164 -521.334 0 868000 -521.33457 -521.33457 -26.131245 -29.419706 -29.025052 -19.948976 -521.33457 0 868100 -521.33458 -521.33458 -0.50166812 -0.24090639 -0.75727202 -0.50682596 -521.33458 0 868200 -521.33458 -521.33458 -0.41930079 -0.73757502 -0.075793934 -0.44453341 -521.33458 0 868300 -521.33458 -521.33458 -0.3551192 -0.86955696 -0.34416545 0.14836481 -521.33458 0 868400 -521.33458 -521.33458 -0.16771422 -0.20927953 -0.25061016 -0.043252977 -521.33458 0 868462 -521.33458 -521.33458 -0.075814638 -0.0081415384 -0.22384571 0.0045433342 -521.33458 0 Loop time of 0.724237 on 1 procs for 508 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.333999373 -521.334583558 -521.334583558 Force two-norm initial, final = 0.279736 0.000221789 Force max component initial, final = 0.219468 0.000167253 Final line search alpha, max atom move = 1 0.000167253 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59306 | 0.59306 | 0.59306 | 0.0 | 81.89 Neigh | 0.031842 | 0.031842 | 0.031842 | 0.0 | 4.40 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 2.48 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.07 Other | | 0.08075 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 868462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868462 -521.3493 -521.3493 -195.99048 -224.85882 -255.11713 -107.99548 -521.3493 0 868500 -521.34964 -521.34964 41.600757 10.551744 67.844545 46.405982 -521.34964 0 868600 -521.34965 -521.34965 -1.1817774 -0.98176089 -1.562029 -1.0015422 -521.34965 0 868700 -521.34965 -521.34965 0.015675268 -1.5302986 1.1831851 0.39413934 -521.34965 0 868800 -521.34965 -521.34965 0.82790221 0.46200647 0.78290107 1.2387991 -521.34965 0 868900 -521.34965 -521.34965 0.25384149 0.49940016 -0.016042445 0.27816676 -521.34965 0 869000 -521.34965 -521.34965 0.10057943 0.15726952 -0.1861423 0.33061107 -521.34965 0 869100 -521.34965 -521.34965 0.020431704 -0.016426093 0.011711934 0.06600927 -521.34965 0 869200 -521.34965 -521.34965 -0.0037241843 -0.0073028029 -0.0029579648 -0.00091178517 -521.34965 0 869300 -521.34965 -521.34965 -1.5247614e-06 1.5265371e-05 -4.7376667e-05 2.7537011e-05 -521.34965 0 869400 -521.34965 -521.34965 5.8582154e-09 8.3028107e-08 -4.4031905e-08 -2.1421556e-08 -521.34965 0 869452 -521.34965 -521.34965 4.3704053e-09 -2.5450103e-09 1.0310973e-08 5.3452531e-09 -521.34965 0 Loop time of 1.16197 on 1 procs for 990 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 = -521.349301564 -521.349647802 -521.349647802 Force two-norm initial, final = 0.27657 1.33173e-11 Force max component initial, final = 0.190607 7.70328e-12 Final line search alpha, max atom move = 1 7.70328e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99822 | 0.99822 | 0.99822 | 0.0 | 85.91 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 2.07 Comm | 0.033357 | 0.033357 | 0.033357 | 0.0 | 2.87 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.1051 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 869452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869452 -521.3481 -521.3481 -81.483988 4.6748981 -171.83811 -77.288752 -521.3481 0 869500 -521.34814 -521.34814 -0.75512501 -2.1664026 0.41251554 -0.51148798 -521.34814 0 869600 -521.34814 -521.34814 -1.2200777 -2.047649 -1.0234471 -0.58913695 -521.34814 0 869700 -521.34814 -521.34814 -0.25008281 0.29937311 -0.3456794 -0.70394213 -521.34814 0 869800 -521.34814 -521.34814 -0.10777274 0.044015958 -0.29488114 -0.072453047 -521.34814 0 869900 -521.34814 -521.34814 -0.00027989109 0.0032862331 -0.0041792431 5.3336823e-05 -521.34814 0 869971 -521.34814 -521.34814 0.00023478312 -0.00065207887 0.00061081795 0.00074561028 -521.34814 0 Loop time of 0.617761 on 1 procs for 519 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 = -521.348098099 -521.348137365 -521.348137365 Force two-norm initial, final = 0.142687 8.73936e-07 Force max component initial, final = 0.128374 5.57013e-07 Final line search alpha, max atom move = 1 5.57013e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54032 | 0.54032 | 0.54032 | 0.0 | 87.46 Neigh | 0.0071356 | 0.0071356 | 0.0071356 | 0.0 | 1.16 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 2.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05302 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 869971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869971 -521.33056 -521.33056 148.66564 475.42121 -74.626138 45.201842 -521.33056 0 870000 -521.33085 -521.33085 -12.46353 21.808944 -45.447169 -13.752365 -521.33085 0 870100 -521.33086 -521.33086 -0.25492767 -1.2472696 0.46609185 0.016394734 -521.33086 0 870200 -521.33086 -521.33086 -0.00024933342 0.00068470555 0.012392822 -0.013825528 -521.33086 0 870300 -521.33086 -521.33086 1.0222892e-06 2.5457554e-06 7.2994628e-07 -2.0883412e-07 -521.33086 0 870400 -521.33086 -521.33086 -3.4604372e-08 -5.8160823e-08 5.1096789e-08 -9.6749082e-08 -521.33086 0 870430 -521.33086 -521.33086 -5.5685444e-09 -1.509247e-08 5.3930517e-09 -7.0062151e-09 -521.33086 0 Loop time of 0.564428 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.330555622 -521.330859231 -521.330859231 Force two-norm initial, final = 0.367947 1.6228e-11 Force max component initial, final = 0.355159 1.1274e-11 Final line search alpha, max atom move = 1 1.1274e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48431 | 0.48431 | 0.48431 | 0.0 | 85.80 Neigh | 0.011206 | 0.011206 | 0.011206 | 0.0 | 1.99 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.89 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.05195 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 870430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870430 -521.30488 -521.30488 294.21564 723.28986 -11.304741 170.66178 -521.30488 0 870500 -521.3062 -521.3062 -6.3167788 -4.1816301 -10.792827 -3.9758792 -521.3062 0 870600 -521.30621 -521.30621 -0.58589874 -0.98159971 0.95953736 -1.7356339 -521.30621 0 870700 -521.30621 -521.30621 -0.31957531 0.087330182 -2.3113652 1.2653091 -521.30621 0 870800 -521.30621 -521.30621 0.30441271 0.29719929 0.1122152 0.50382363 -521.30621 0 870900 -521.30621 -521.30621 -0.072767385 -0.1154798 -0.035052204 -0.067770156 -521.30621 0 871000 -521.30621 -521.30621 -0.0029814582 0.0053176946 0.014912436 -0.029174505 -521.30621 0 871100 -521.30621 -521.30621 -0.00046360375 -0.002737665 -0.0040028462 0.0053496999 -521.30621 0 871200 -521.30621 -521.30621 3.0337867e-05 -0.00012575915 0.00018984599 2.6926759e-05 -521.30621 0 871300 -521.30621 -521.30621 2.7858904e-07 2.7598589e-07 1.427762e-07 4.1700505e-07 -521.30621 0 871311 -521.30621 -521.30621 -3.6684299e-07 -5.4221938e-07 -3.0421469e-07 -2.5409489e-07 -521.30621 0 Loop time of 0.996598 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 = -521.3048787 -521.306205949 -521.306205949 Force two-norm initial, final = 0.574159 5.0221e-10 Force max component initial, final = 0.540368 4.05084e-10 Final line search alpha, max atom move = 1 4.05084e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86324 | 0.86324 | 0.86324 | 0.0 | 86.62 Neigh | 0.014877 | 0.014877 | 0.014877 | 0.0 | 1.49 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 2.85 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.08894 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 871311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871311 -521.27987 -521.27987 204.02766 380.73981 -3.3127616 234.65593 -521.27987 0 871400 -521.28211 -521.28211 3.1190138 4.1669501 2.2052738 2.9848177 -521.28211 0 871500 -521.28211 -521.28211 -0.94939133 -1.2220773 -0.62877421 -0.99732244 -521.28211 0 871600 -521.28211 -521.28211 -1.8499092 -1.8939307 -2.0680972 -1.5876998 -521.28211 0 871700 -521.28211 -521.28211 -0.071251739 -0.048435333 0.32762365 -0.49294354 -521.28211 0 871800 -521.28211 -521.28211 0.48188962 0.42813651 0.65233032 0.36520204 -521.28211 0 871900 -521.28211 -521.28211 0.22619611 0.19414575 0.2691039 0.21533867 -521.28211 0 872000 -521.28211 -521.28211 0.21459363 0.21282655 0.18660954 0.24434479 -521.28211 0 872100 -521.28211 -521.28211 0.00030869781 0.00089586252 -0.0023796128 0.0024098437 -521.28211 0 872200 -521.28211 -521.28211 2.9218911e-07 5.7416741e-07 -3.1782995e-07 6.2022986e-07 -521.28211 0 872271 -521.28211 -521.28211 -2.4026234e-08 -5.1678016e-08 1.5198099e-07 -1.7238167e-07 -521.28211 0 Loop time of 1.12476 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.27987302 -521.28211301 -521.28211301 Force two-norm initial, final = 0.386229 1.76208e-10 Force max component initial, final = 0.284499 1.28813e-10 Final line search alpha, max atom move = 1 1.28813e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95928 | 0.95928 | 0.95928 | 0.0 | 85.29 Neigh | 0.030234 | 0.030234 | 0.030234 | 0.0 | 2.69 Comm | 0.032856 | 0.032856 | 0.032856 | 0.0 | 2.92 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.09 Other | | 0.1012 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 872271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872271 -521.2578 -521.2578 32.245542 -190.69254 -23.602806 311.03197 -521.2578 0 872300 -521.26056 -521.26056 -17.788091 -12.291547 -24.05407 -17.018656 -521.26056 0 872400 -521.2607 -521.2607 10.709666 7.0469413 15.046173 10.035883 -521.2607 0 872500 -521.2607 -521.2607 0.42634554 1.1760111 0.099600414 0.0034251367 -521.2607 0 872600 -521.2607 -521.2607 0.16025949 0.067169343 0.25083679 0.16277232 -521.2607 0 872700 -521.2607 -521.2607 0.010963034 0.011615637 0.011060467 0.010212997 -521.2607 0 872800 -521.2607 -521.2607 8.3497951e-07 5.4418197e-06 1.8902568e-06 -4.8271381e-06 -521.2607 0 872900 -521.2607 -521.2607 1.9900688e-09 6.1337621e-09 -1.0043387e-09 8.4078313e-10 -521.2607 0 872951 -521.2607 -521.2607 -2.1717e-10 3.8341987e-10 2.3527672e-12 -1.0372826e-09 -521.2607 0 Loop time of 0.839174 on 1 procs for 680 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 = -521.257799899 -521.260703275 -521.260703275 Force two-norm initial, final = 0.352222 4.14435e-12 Force max component initial, final = 0.232456 1.36294e-12 Final line search alpha, max atom move = 1 1.36294e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70949 | 0.70949 | 0.70949 | 0.0 | 84.55 Neigh | 0.029363 | 0.029363 | 0.029363 | 0.0 | 3.50 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 2.86 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.09 Other | | 0.0754 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 872951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872951 -521.23693 -521.23693 23.356003 -374.75849 -44.516155 489.34265 -521.23693 0 873000 -521.24067 -521.24067 -88.401488 -74.753675 -194.96 4.5092114 -521.24067 0 873100 -521.24078 -521.24078 3.6665865 4.6524223 4.2396295 2.1077076 -521.24078 0 873200 -521.24079 -521.24079 1.0796751 0.54052632 3.1634682 -0.46496923 -521.24079 0 873300 -521.24079 -521.24079 0.94149964 2.1033983 0.039560998 0.68153964 -521.24079 0 873400 -521.24079 -521.24079 0.56180243 0.66847235 0.23435844 0.78257651 -521.24079 0 873500 -521.24079 -521.24079 0.030564003 0.026948038 -0.035880046 0.10062402 -521.24079 0 873597 -521.24079 -521.24079 -0.017944815 -0.032401936 0.0086142145 -0.030046724 -521.24079 0 Loop time of 0.779815 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.236927537 -521.240787438 -521.240787438 Force two-norm initial, final = 0.527206 4.72039e-05 Force max component initial, final = 0.365782 2.42286e-05 Final line search alpha, max atom move = 1 2.42286e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64664 | 0.64664 | 0.64664 | 0.0 | 82.92 Neigh | 0.04018 | 0.04018 | 0.04018 | 0.0 | 5.15 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06846 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 873597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873597 -521.2157 -521.2157 195.62051 -85.74951 -58.629756 731.2408 -521.2157 0 873600 -521.21598 -521.21598 855.60375 689.25918 675.36626 1202.1858 -521.21598 0 873700 -521.22075 -521.22075 3.7181576 6.156588 4.4429808 0.55490412 -521.22075 0 873800 -521.22075 -521.22075 4.9363259 3.8897219 6.5774444 4.3418112 -521.22075 0 873900 -521.22075 -521.22075 0.18205317 -0.02394405 0.35768757 0.212416 -521.22075 0 874000 -521.22075 -521.22075 0.026590345 0.083462152 -0.11720796 0.11351684 -521.22075 0 874100 -521.22075 -521.22075 -0.04448475 -0.04158249 -0.03792713 -0.053944628 -521.22075 0 874200 -521.22075 -521.22075 -0.001788541 -0.0035969332 -0.001658271 -0.00011041891 -521.22075 0 874300 -521.22075 -521.22075 -0.00091699548 -0.0010676341 -0.0019184761 0.00023512374 -521.22075 0 874400 -521.22075 -521.22075 -2.8247279e-07 -1.1599774e-07 -5.5897305e-07 -1.7244759e-07 -521.22075 0 874443 -521.22075 -521.22075 3.4723244e-09 5.4046888e-09 -1.8559942e-09 6.8682788e-09 -521.22075 0 Loop time of 0.958493 on 1 procs for 846 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 = -521.215696661 -521.220754643 -521.220754643 Force two-norm initial, final = 0.623102 4.16762e-11 Force max component initial, final = 0.546701 1.09599e-11 Final line search alpha, max atom move = 1 1.09599e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83138 | 0.83138 | 0.83138 | 0.0 | 86.74 Neigh | 0.011468 | 0.011468 | 0.011468 | 0.0 | 1.20 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.84 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.08738 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 874443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874443 -521.19316 -521.19316 351.50985 235.2136 -75.748914 895.06485 -521.19316 0 874500 -521.19872 -521.19872 18.487939 73.056429 -18.103479 0.51086672 -521.19872 0 874600 -521.19884 -521.19884 -1.197981 0.053430529 -14.953389 11.306016 -521.19884 0 874700 -521.19884 -521.19884 0.37772068 0.12121187 0.044492911 0.96745727 -521.19884 0 874800 -521.19884 -521.19884 0.23851345 0.6993755 0.1744782 -0.15831334 -521.19884 0 874900 -521.19884 -521.19884 0.020430321 0.017564885 0.039225658 0.0045004209 -521.19884 0 875000 -521.19884 -521.19884 5.8627977e-07 -1.2652529e-07 -5.0990895e-06 6.9844541e-06 -521.19884 0 875100 -521.19884 -521.19884 -2.4174466e-08 -1.8682476e-08 -2.1053318e-08 -3.2787604e-08 -521.19884 0 875104 -521.19884 -521.19884 -3.9142264e-09 3.7786574e-09 -4.4200006e-09 -1.1101336e-08 -521.19884 0 Loop time of 0.783342 on 1 procs for 661 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 = -521.193159741 -521.198838837 -521.198838837 Force two-norm initial, final = 0.75862 1.34771e-11 Force max component initial, final = 0.669347 8.30122e-12 Final line search alpha, max atom move = 1 8.30122e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65484 | 0.65484 | 0.65484 | 0.0 | 83.60 Neigh | 0.030637 | 0.030637 | 0.030637 | 0.0 | 3.91 Comm | 0.022591 | 0.022591 | 0.022591 | 0.0 | 2.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.0744 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 875104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875104 -521.16778 -521.16778 361.46323 301.55518 -109.96186 892.79638 -521.16778 0 875200 -521.17294 -521.17294 29.961394 24.342658 42.029668 23.511855 -521.17294 0 875300 -521.17296 -521.17296 -2.2474924 -2.2942679 -2.6244124 -1.823797 -521.17296 0 875400 -521.17297 -521.17297 0.095880669 0.29002861 0.2377979 -0.2401845 -521.17297 0 875447 -521.17297 -521.17297 0.31692826 0.22277431 0.59046865 0.1375418 -521.17297 0 Loop time of 0.440985 on 1 procs for 343 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.167782142 -521.172966724 -521.172966724 Force two-norm initial, final = 0.768324 0.000500352 Force max component initial, final = 0.667843 0.000441829 Final line search alpha, max atom move = 1 0.000441829 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33384 | 0.33384 | 0.33384 | 0.0 | 75.70 Neigh | 0.056179 | 0.056179 | 0.056179 | 0.0 | 12.74 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.08 Other | | 0.03553 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 875447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875447 -521.17976 -521.17976 -166.23732 -109.99452 -4.9465208 -383.77092 -521.17976 0 875500 -521.18001 -521.18001 2.3406336 12.301656 -3.157592 -2.1221633 -521.18001 0 875600 -521.18003 -521.18003 2.8795797 2.833595 2.3712044 3.4339396 -521.18003 0 875700 -521.18003 -521.18003 -0.0022315701 -0.0023747546 -2.0667633e-06 -0.0043178889 -521.18003 0 875800 -521.18003 -521.18003 -4.4489563e-07 4.4994417e-05 -1.3784223e-05 -3.2544881e-05 -521.18003 0 875900 -521.18003 -521.18003 3.6114794e-10 -1.6817831e-07 7.8143751e-08 9.1118005e-08 -521.18003 0 875909 -521.18003 -521.18003 -5.6255028e-07 -6.1645483e-07 -1.1356675e-06 6.4471468e-08 -521.18003 0 Loop time of 0.562163 on 1 procs for 462 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 = -521.179758626 -521.180025782 -521.180025782 Force two-norm initial, final = 0.302574 9.81772e-10 Force max component initial, final = 0.287153 8.4966e-10 Final line search alpha, max atom move = 1 8.4966e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46171 | 0.46171 | 0.46171 | 0.0 | 82.13 Neigh | 0.033606 | 0.033606 | 0.033606 | 0.0 | 5.98 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 3.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.04914 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 875909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875909 -521.14609 -521.14609 211.7256 58.246977 -173.22312 750.15294 -521.14609 0 876000 -521.14988 -521.14988 -15.068903 -10.809712 -55.343022 20.946024 -521.14988 0 876100 -521.14991 -521.14991 19.619049 24.242938 21.690256 12.923954 -521.14991 0 876200 -521.14991 -521.14991 -0.66083925 -0.52819697 -0.6839988 -0.77032197 -521.14991 0 876300 -521.14991 -521.14991 0.0077769012 0.0087215422 -0.027011193 0.041620355 -521.14991 0 Loop time of 0.467482 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.146088274 -521.149910213 -521.149910213 Force two-norm initial, final = 0.6331 3.78558e-05 Force max component initial, final = 0.561245 3.11372e-05 Final line search alpha, max atom move = 1 3.11372e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 81.34 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 6.98 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 3.12 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Other | | 0.03956 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 876300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876300 -521.11264 -521.11264 -43.460151 -322.54195 -259.56274 451.72424 -521.11264 0 876400 -521.11492 -521.11492 10.565859 26.353252 20.502873 -15.158549 -521.11492 0 876500 -521.11493 -521.11493 -1.8063304 -1.5960365 -2.0715898 -1.7513648 -521.11493 0 876600 -521.11493 -521.11493 -0.8820592 -1.2405511 -0.7994776 -0.6061489 -521.11493 0 876700 -521.11493 -521.11493 0.24939918 0.22335917 0.32792488 0.19691348 -521.11493 0 876800 -521.11493 -521.11493 0.00023396364 0.002056644 -0.0018370634 0.00048231037 -521.11493 0 876824 -521.11493 -521.11493 0.00066175 0.0077696747 0.00063015915 -0.0064145839 -521.11493 0 Loop time of 0.675599 on 1 procs for 524 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 = -521.112641654 -521.114925861 -521.114925861 Force two-norm initial, final = 0.504023 9.1151e-06 Force max component initial, final = 0.338037 5.81541e-06 Final line search alpha, max atom move = 1 5.81541e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56141 | 0.56141 | 0.56141 | 0.0 | 83.10 Neigh | 0.036504 | 0.036504 | 0.036504 | 0.0 | 5.40 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 2.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.0572 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 876824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876824 -521.0762 -521.0762 -303.05494 -694.50343 -350.36273 135.70135 -521.0762 0 876900 -521.07735 -521.07735 -4.0454775 10.360315 -15.653209 -6.8435383 -521.07735 0 877000 -521.07735 -521.07735 -0.40822657 4.1118886 -0.01283885 -5.3237295 -521.07735 0 877100 -521.07736 -521.07736 -0.14461444 -0.22233472 -0.22788684 0.016378231 -521.07736 0 877200 -521.07736 -521.07736 -0.00011577375 0.0027810435 0.00068763538 -0.0038160002 -521.07736 0 877300 -521.07736 -521.07736 -6.7193096e-06 -2.7665413e-06 -7.1991822e-06 -1.0192205e-05 -521.07736 0 877361 -521.07736 -521.07736 6.3515354e-08 1.9165054e-07 -1.0062538e-07 9.9520903e-08 -521.07736 0 Loop time of 0.616363 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.076203961 -521.077355069 -521.077355069 Force two-norm initial, final = 0.611615 1.7869e-10 Force max component initial, final = 0.51977 1.43455e-10 Final line search alpha, max atom move = 1 1.43455e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52474 | 0.52474 | 0.52474 | 0.0 | 85.14 Neigh | 0.017888 | 0.017888 | 0.017888 | 0.0 | 2.90 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05485 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 877361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877361 -521.04014 -521.04014 -458.11537 -875.64559 -411.80129 -86.899222 -521.04014 0 877400 -521.0407 -521.0407 2.3373387 15.846583 4.5814095 -13.415976 -521.0407 0 877500 -521.04071 -521.04071 -2.0162806 -1.8430763 -2.4411583 -1.7646071 -521.04071 0 877600 -521.04071 -521.04071 -0.21428126 -0.06477044 -0.12560377 -0.45246957 -521.04071 0 877700 -521.04071 -521.04071 -0.091700811 -0.078594685 -0.14887423 -0.04763352 -521.04071 0 877800 -521.04071 -521.04071 0.00024685491 0.00010709037 0.0002465157 0.00038695867 -521.04071 0 877900 -521.04071 -521.04071 1.949317e-07 2.376094e-07 1.0540319e-07 2.4178252e-07 -521.04071 0 877957 -521.04071 -521.04071 -1.0352364e-07 -9.8282893e-08 -1.0148643e-07 -1.1080159e-07 -521.04071 0 Loop time of 0.688985 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.04014281 -521.040705176 -521.040705176 Force two-norm initial, final = 0.736207 1.49169e-10 Force max component initial, final = 0.65534 8.29102e-11 Final line search alpha, max atom move = 1 8.29102e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 85.93 Neigh | 0.012758 | 0.012758 | 0.012758 | 0.0 | 1.85 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 2.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.06338 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 877957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877957 -521.00819 -521.00819 -452.44288 -785.21501 -422.89384 -149.21979 -521.00819 0 878000 -521.00848 -521.00848 -4.9893665 -4.2880333 -7.1469713 -3.5330949 -521.00848 0 878100 -521.00848 -521.00848 -0.017933532 -0.31904787 0.41088537 -0.1456381 -521.00848 0 878165 -521.00848 -521.00848 0.076937591 0.058298919 0.08586873 0.086645122 -521.00848 0 Loop time of 0.233735 on 1 procs for 208 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.00818689 -521.008484347 -521.008484347 Force two-norm initial, final = 0.682036 0.000109721 Force max component initial, final = 0.587623 6.48311e-05 Final line search alpha, max atom move = 1 6.48311e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20109 | 0.20109 | 0.20109 | 0.0 | 86.03 Neigh | 0.0053453 | 0.0053453 | 0.0053453 | 0.0 | 2.29 Comm | 0.006634 | 0.006634 | 0.006634 | 0.0 | 2.84 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.08 Other | | 0.02042 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 878165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878165 -520.98345 -520.98345 -304.48864 -474.50188 -383.87563 -55.08839 -520.98345 0 878200 -520.98362 -520.98362 8.0653719 30.474437 2.208917 -8.4872379 -520.98362 0 878300 -520.98362 -520.98362 -0.18544646 -0.16408516 -0.92431212 0.5320579 -520.98362 0 878400 -520.98362 -520.98362 0.035192059 0.059798788 -0.06658536 0.11236275 -520.98362 0 878500 -520.98362 -520.98362 0.0018755561 0.0004857015 0.0030913301 0.0020496367 -520.98362 0 878600 -520.98362 -520.98362 -5.7669148e-07 -5.1169561e-07 -6.6885678e-07 -5.4952204e-07 -520.98362 0 878623 -520.98362 -520.98362 1.1682383e-07 1.340599e-07 2.0481708e-07 1.1594517e-08 -520.98362 0 Loop time of 0.542586 on 1 procs for 458 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 = -520.983453519 -520.983621009 -520.983621009 Force two-norm initial, final = 0.462756 1.83836e-10 Force max component initial, final = 0.355069 1.53264e-10 Final line search alpha, max atom move = 1 1.53264e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46839 | 0.46839 | 0.46839 | 0.0 | 86.33 Neigh | 0.0097218 | 0.0097218 | 0.0097218 | 0.0 | 1.79 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.04866 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 878623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878623 -520.96827 -520.96827 -87.932224 -67.833887 -310.10218 114.13939 -520.96827 0 878700 -520.96839 -520.96839 28.042363 15.065039 31.768685 37.293366 -520.96839 0 878800 -520.96839 -520.96839 -0.18812916 -0.026443429 -0.27736252 -0.26058153 -520.96839 0 878900 -520.96839 -520.96839 0.020619969 0.078660402 -0.049265506 0.03246501 -520.96839 0 879000 -520.96839 -520.96839 0.012131924 0.0092841995 0.014738796 0.012372778 -520.96839 0 879100 -520.96839 -520.96839 6.54823e-06 6.5500788e-06 5.9147439e-06 7.1798674e-06 -520.96839 0 879176 -520.96839 -520.96839 1.1635453e-08 8.1209287e-10 1.0011855e-08 2.408241e-08 -520.96839 0 Loop time of 0.652732 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.968268149 -520.968393873 -520.968393873 Force two-norm initial, final = 0.255964 2.35406e-11 Force max component initial, final = 0.232038 1.80187e-11 Final line search alpha, max atom move = 1 1.80187e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54361 | 0.54361 | 0.54361 | 0.0 | 83.28 Neigh | 0.033397 | 0.033397 | 0.033397 | 0.0 | 5.12 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 2.98 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.08 Other | | 0.05563 | | | 8.52 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: 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 = 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 : 879176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879176 -520.96418 -520.96418 93.598509 290.85572 -225.00591 214.94571 -520.96418 0 879200 -520.96426 -520.96426 11.298625 28.89641 -2.6103206 7.609787 -520.96426 0 879300 -520.96428 -520.96428 0.92637965 0.10851502 -0.32308544 2.9937094 -520.96428 0 879400 -520.96428 -520.96428 -0.028568985 -0.28626725 -0.20190138 0.40246168 -520.96428 0 879500 -520.96428 -520.96428 0.00046744949 0.064680355 -0.027211824 -0.036066182 -520.96428 0 879600 -520.96428 -520.96428 -0.0027101539 -0.00041662362 -0.0020307611 -0.0056830769 -520.96428 0 879700 -520.96428 -520.96428 -4.7275877e-07 2.1849805e-08 5.0102865e-06 -6.4504126e-06 -520.96428 0 879752 -520.96428 -520.96428 -1.3837832e-08 1.4683429e-08 -2.1459852e-08 -3.4737073e-08 -520.96428 0 Loop time of 0.69943 on 1 procs for 576 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 = -520.964179118 -520.964276741 -520.964276741 Force two-norm initial, final = 0.319611 6.89413e-11 Force max component initial, final = 0.21764 2.59925e-11 Final line search alpha, max atom move = 1 2.59925e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61019 | 0.61019 | 0.61019 | 0.0 | 87.24 Neigh | 0.0062273 | 0.0062273 | 0.0062273 | 0.0 | 0.89 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.11 Other | | 0.06281 | | | 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: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 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 : 879752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879752 -520.97187 -520.97187 178.23509 527.26693 -139.71884 147.15718 -520.97187 0 879800 -520.97193 -520.97193 2.83302 3.0955165 -1.2660288 6.6695724 -520.97193 0 879900 -520.97193 -520.97193 0.34373248 0.04041549 0.093350473 0.89743148 -520.97193 0 880000 -520.97193 -520.97193 0.33145721 1.0678131 -0.019445194 -0.053996245 -520.97193 0 880100 -520.97193 -520.97193 0.48637095 1.4684329 -0.40135997 0.39203988 -520.97193 0 880200 -520.97193 -520.97193 0.012419954 -0.026619127 0.059243037 0.0046359524 -520.97193 0 880300 -520.97193 -520.97193 0.023038027 -0.1174199 0.0055366795 0.1809973 -520.97193 0 880400 -520.97193 -520.97193 0.0065215338 0.022822053 -0.014268153 0.011010701 -520.97193 0 880474 -520.97193 -520.97193 -0.0013503833 -0.0008161828 -0.00070677586 -0.0025281914 -520.97193 0 Loop time of 0.844639 on 1 procs for 722 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 = -520.971867258 -520.971930252 -520.971930252 Force two-norm initial, final = 0.423308 4.47888e-06 Force max component initial, final = 0.394564 1.89197e-06 Final line search alpha, max atom move = 1 1.89197e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7269 | 0.7269 | 0.7269 | 0.0 | 86.06 Neigh | 0.0052984 | 0.0052984 | 0.0052984 | 0.0 | 0.63 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 2.70 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.08866 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 880474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880474 -520.99143 -520.99143 184.68843 664.52518 -54.691978 -55.767905 -520.99143 0 880500 -520.99159 -520.99159 -2.856181 -3.6693374 -0.40478924 -4.4944163 -520.99159 0 880600 -520.9916 -520.9916 4.336615 3.6027428 3.8274568 5.5796454 -520.9916 0 880700 -520.9916 -520.9916 0.32497217 0.43845878 0.35386019 0.18259754 -520.9916 0 880800 -520.9916 -520.9916 0.0035231516 -0.00062172067 0.001835332 0.0093558435 -520.9916 0 880900 -520.9916 -520.9916 -3.810607e-06 -0.00031523332 -0.00015036081 0.00045416231 -520.9916 0 881000 -520.9916 -520.9916 1.3804455e-08 6.5079193e-08 -1.4664115e-07 1.2297532e-07 -520.9916 0 881074 -520.9916 -520.9916 9.3581815e-09 1.0866081e-08 7.7775477e-09 9.4309153e-09 -520.9916 0 Loop time of 0.845013 on 1 procs for 600 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 = -520.991426535 -520.991598705 -520.991598705 Force two-norm initial, final = 0.503217 2.18327e-11 Force max component initial, final = 0.497303 8.13039e-12 Final line search alpha, max atom move = 1 8.13039e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69476 | 0.69476 | 0.69476 | 0.0 | 82.22 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.63 Comm | 0.030937 | 0.030937 | 0.030937 | 0.0 | 3.66 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.09634 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 881074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881074 -521.02278 -521.02278 158.44609 743.26063 21.994862 -289.91724 -521.02278 0 881100 -521.02326 -521.02326 19.987673 -6.9512008 -63.403079 130.3173 -521.02326 0 881200 -521.0233 -521.0233 1.4207229 1.7193904 1.2949536 1.2478247 -521.0233 0 881300 -521.0233 -521.0233 -0.002708949 -0.038286093 0.030168672 -9.425444e-06 -521.0233 0 881400 -521.0233 -521.0233 -4.2466642e-07 -2.4159293e-05 1.0957802e-05 1.1927492e-05 -521.0233 0 881500 -521.0233 -521.0233 6.2987193e-08 7.1909732e-08 6.234008e-08 5.4711768e-08 -521.0233 0 881529 -521.0233 -521.0233 -2.6315497e-10 -6.4885392e-09 3.5790173e-09 2.120057e-09 -521.0233 0 Loop time of 0.552749 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.022779981 -521.023299477 -521.023299477 Force two-norm initial, final = 0.603433 9.35478e-12 Force max component initial, final = 0.556234 4.85472e-12 Final line search alpha, max atom move = 1 4.85472e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45847 | 0.45847 | 0.45847 | 0.0 | 82.94 Neigh | 0.029595 | 0.029595 | 0.029595 | 0.0 | 5.35 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04751 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 881529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881529 -521.0654 -521.0654 117.35878 763.12404 76.885034 -487.93273 -521.0654 0 881600 -521.06645 -521.06645 -0.71482788 -2.4949759 5.056827 -4.7063348 -521.06645 0 881700 -521.06645 -521.06645 -0.085889248 -1.286476 0.73348265 0.29532556 -521.06645 0 881800 -521.06645 -521.06645 -0.0053356406 -0.0068905035 0.0039603373 -0.013076756 -521.06645 0 881900 -521.06645 -521.06645 -0.0027910798 -0.0033554028 -0.002361817 -0.0026560197 -521.06645 0 882000 -521.06645 -521.06645 -9.9478924e-06 -8.1195419e-06 -1.4983358e-05 -6.7407773e-06 -521.06645 0 882055 -521.06645 -521.06645 1.9299433e-07 -3.3368138e-08 4.1940761e-07 1.9294352e-07 -521.06645 0 Loop time of 0.751035 on 1 procs for 526 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 = -521.065396871 -521.06645261 -521.06645261 Force two-norm initial, final = 0.6914 3.62003e-10 Force max component initial, final = 0.571086 3.13858e-10 Final line search alpha, max atom move = 1 3.13858e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59922 | 0.59922 | 0.59922 | 0.0 | 79.79 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 3.94 Comm | 0.050726 | 0.050726 | 0.050726 | 0.0 | 6.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.07075 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 882055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882055 -521.11755 -521.11755 36.891001 670.52086 93.777802 -653.62566 -521.11755 0 882100 -521.1193 -521.1193 -124.60263 -89.133215 -151.28986 -133.3848 -521.1193 0 882200 -521.11933 -521.11933 1.5609232 1.9724749 1.5069874 1.2033072 -521.11933 0 882300 -521.11933 -521.11933 1.3785773 0.96889554 2.6705178 0.4963185 -521.11933 0 882400 -521.11933 -521.11933 2.2909196 4.148521 1.4669415 1.2572963 -521.11933 0 882500 -521.11933 -521.11933 -0.021844821 -0.084865645 0.02224118 -0.0029099975 -521.11933 0 882600 -521.11933 -521.11933 -0.00080652285 -0.00073215498 -0.00087163762 -0.00081577593 -521.11933 0 882613 -521.11933 -521.11933 -2.9511819e-05 -1.6850337e-05 -3.9000503e-05 -3.2684616e-05 -521.11933 0 Loop time of 0.640101 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 = -521.117552729 -521.119329859 -521.119329859 Force two-norm initial, final = 0.723041 9.57602e-08 Force max component initial, final = 0.501758 2.91823e-08 Final line search alpha, max atom move = 1 2.91823e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53841 | 0.53841 | 0.53841 | 0.0 | 84.11 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 4.38 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 2.92 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.05429 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 882613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882613 -521.17602 -521.17602 -110.24217 428.47928 64.845883 -824.05166 -521.17602 0 882700 -521.17881 -521.17881 -1.8778097 -1.5657284 -1.7289961 -2.3387046 -521.17881 0 882800 -521.17881 -521.17881 -2.6955507 -6.7347465 -0.58722783 -0.76467781 -521.17881 0 882900 -521.17881 -521.17881 -0.49111076 -1.0745224 0.0087022823 -0.40751217 -521.17881 0 883000 -521.17881 -521.17881 -0.0097371542 -0.19046978 0.14672246 0.014535853 -521.17881 0 883100 -521.17881 -521.17881 0.00024655238 0.0023889041 -0.00070523862 -0.00094400836 -521.17881 0 883200 -521.17881 -521.17881 1.1091582e-07 6.7634851e-08 7.1445138e-08 1.9366746e-07 -521.17881 0 883287 -521.17881 -521.17881 -1.5331841e-07 -1.9016879e-07 -1.2794928e-07 -1.4183717e-07 -521.17881 0 Loop time of 0.890948 on 1 procs for 674 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 = -521.176022918 -521.178810866 -521.178810866 Force two-norm initial, final = 0.727238 2.01868e-10 Force max component initial, final = 0.61659 1.4225e-10 Final line search alpha, max atom move = 1 1.4225e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 84.03 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 3.32 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 2.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.08816 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 57 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 : 883287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883287 -521.23689 -521.23689 -306.46009 96.574089 4.688465 -1020.6428 -521.23689 0 883300 -521.24047 -521.24047 61.569107 35.520615 65.993425 83.193279 -521.24047 0 883400 -521.24102 -521.24102 9.9509715 9.3842892 13.72479 6.7438349 -521.24102 0 883500 -521.24103 -521.24103 -2.302584 -1.7197352 -1.8348659 -3.3531508 -521.24103 0 883600 -521.24103 -521.24103 -0.23702677 -0.60316053 -0.63239977 0.52448 -521.24103 0 883700 -521.24103 -521.24103 -0.036167639 -0.031573185 -0.035246921 -0.041682813 -521.24103 0 883800 -521.24103 -521.24103 -3.9531068e-06 3.9239271e-07 1.3894195e-06 -1.3641132e-05 -521.24103 0 883861 -521.24103 -521.24103 1.4059724e-08 1.7940131e-08 8.1389571e-09 1.6100084e-08 -521.24103 0 Loop time of 0.74378 on 1 procs for 574 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.236888744 -521.241028335 -521.241028335 Force two-norm initial, final = 0.808099 4.5474e-11 Force max component initial, final = 0.763578 1.34176e-11 Final line search alpha, max atom move = 1 1.34176e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61274 | 0.61274 | 0.61274 | 0.0 | 82.38 Neigh | 0.042337 | 0.042337 | 0.042337 | 0.0 | 5.69 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.09 Other | | 0.06549 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 883861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883861 -521.29689 -521.29689 -497.04983 -201.13832 -63.903359 -1226.1078 -521.29689 0 883900 -521.30215 -521.30215 -113.80788 -215.32056 -13.25136 -112.8517 -521.30215 0 884000 -521.30254 -521.30254 3.9636559 14.5289 4.954379 -7.5923117 -521.30254 0 884100 -521.30255 -521.30255 0.090184881 0.046945445 0.068584821 0.15502438 -521.30255 0 884200 -521.30255 -521.30255 0.051240822 -0.0019929888 0.072532525 0.083182931 -521.30255 0 884300 -521.30255 -521.30255 -0.21708135 -0.21585789 -0.3077237 -0.12766247 -521.30255 0 884328 -521.30255 -521.30255 0.002170123 0.017410146 -0.02012176 0.0092219835 -521.30255 0 Loop time of 0.619995 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.296894208 -521.302550441 -521.302550441 Force two-norm initial, final = 0.976028 2.241e-05 Force max component initial, final = 0.917103 1.5046e-05 Final line search alpha, max atom move = 1 1.5046e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48556 | 0.48556 | 0.48556 | 0.0 | 78.32 Neigh | 0.063527 | 0.063527 | 0.063527 | 0.0 | 10.25 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.05062 | | | 8.17 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 = 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 : 884328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884328 -521.35405 -521.35405 -628.51409 -355.76709 -129.11547 -1400.6597 -521.35405 0 884400 -521.36084 -521.36084 3.4754932 16.723193 8.2060092 -14.502722 -521.36084 0 884500 -521.361 -521.361 -10.065624 -16.723176 -9.7943174 -3.6793785 -521.361 0 884600 -521.361 -521.361 -0.0063848331 -0.048297286 0.023111242 0.0060315445 -521.361 0 884700 -521.361 -521.361 -0.037611306 -0.035815512 -0.037497131 -0.039521274 -521.361 0 884800 -521.361 -521.361 7.9860333e-07 1.5240962e-06 7.1147987e-08 8.005658e-07 -521.361 0 884894 -521.361 -521.361 -4.9867369e-10 9.1920702e-09 -8.9904224e-09 -1.6976688e-09 -521.361 0 Loop time of 0.694274 on 1 procs for 566 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 = -521.354049882 -521.36099869 -521.36099869 Force two-norm initial, final = 1.13156 2.10527e-11 Force max component initial, final = 1.04738 6.87126e-12 Final line search alpha, max atom move = 1 6.87126e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 0.55832 | 0.55832 | 0.0 | 80.42 Neigh | 0.056133 | 0.056133 | 0.056133 | 0.0 | 8.09 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.97 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.05852 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884894 -521.40761 -521.40761 -668.76291 -308.09604 -180.11884 -1518.0738 -521.40761 0 884900 -521.41296 -521.41296 700.92767 830.73053 917.05999 354.99249 -521.41296 0 885000 -521.41518 -521.41518 11.577069 14.778604 -31.698461 51.651065 -521.41518 0 885100 -521.41525 -521.41525 -5.0568423 -5.279782 -0.78211724 -9.1086275 -521.41525 0 885200 -521.41525 -521.41525 -2.0669303 -1.3761728 -4.3569187 -0.46769954 -521.41525 0 885300 -521.41525 -521.41525 -0.59830885 0.48796493 -2.3764809 0.093589406 -521.41525 0 885400 -521.41525 -521.41525 -0.38876718 -0.41241949 -0.24814488 -0.50573716 -521.41525 0 885500 -521.41525 -521.41525 -0.63080055 -0.8083537 -0.65489183 -0.42915611 -521.41525 0 885600 -521.41525 -521.41525 -0.3894628 -0.53591406 -1.1106744 0.47820005 -521.41525 0 885700 -521.41525 -521.41525 0.00064767284 0.17570619 -0.50534719 0.33158401 -521.41525 0 885800 -521.41525 -521.41525 -6.6199794e-05 0.11266763 -0.1913835 0.078517272 -521.41525 0 885900 -521.41525 -521.41525 -0.035187194 -0.17394576 0.086346264 -0.017962088 -521.41525 0 886000 -521.41525 -521.41525 0.037193906 0.039824942 0.038165507 0.033591268 -521.41525 0 886047 -521.41525 -521.41525 -0.000149259 0.0013500691 -0.00037858811 -0.001419258 -521.41525 0 Loop time of 1.38975 on 1 procs for 1153 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 = -521.407608317 -521.415249291 -521.415249291 Force two-norm initial, final = 1.21169 1.50275e-06 Force max component initial, final = 1.13483 1.06108e-06 Final line search alpha, max atom move = 1 1.06108e-06 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 85.70 Neigh | 0.054395 | 0.054395 | 0.054395 | 0.0 | 3.91 Comm | 0.036019 | 0.036019 | 0.036019 | 0.0 | 2.59 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.08 Other | | 0.1069 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 886047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886047 -521.45827 -521.45827 -707.83426 -248.3823 -221.48446 -1653.636 -521.45827 0 886100 -521.46608 -521.46608 42.404336 41.848254 43.58823 41.776524 -521.46608 0 886200 -521.46638 -521.46638 3.3691087 1.4354319 5.4022002 3.2696939 -521.46638 0 886300 -521.46639 -521.46639 1.4177777 -1.2131803 1.0296629 4.4368506 -521.46639 0 886400 -521.46639 -521.46639 0.26361813 0.23502137 0.37742175 0.17841127 -521.46639 0 886474 -521.46639 -521.46639 5.8824097e-06 0.0029978852 -0.0025914543 -0.00038878362 -521.46639 0 Loop time of 0.589279 on 1 procs for 427 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 = -521.458270938 -521.466385556 -521.466385556 Force two-norm initial, final = 1.3026 3.66413e-06 Force max component initial, final = 1.23576 2.23934e-06 Final line search alpha, max atom move = 1 2.23934e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48227 | 0.48227 | 0.48227 | 0.0 | 81.84 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 7.81 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 2.71 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.04451 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 886474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886474 -521.51016 -521.51016 -917.56703 -581.0864 -263.68982 -1907.9249 -521.51016 0 886500 -521.51791 -521.51791 288.85947 81.422957 380.61051 404.54493 -521.51791 0 886600 -521.51928 -521.51928 20.187954 -39.89879 104.74919 -4.2865393 -521.51928 0 886700 -521.51936 -521.51936 0.15873086 -0.91860221 1.6472341 -0.25243929 -521.51936 0 886800 -521.51937 -521.51937 0.99683244 2.0588373 -1.1434173 2.0750774 -521.51937 0 886900 -521.51937 -521.51937 0.35522844 0.39411172 0.34855494 0.32301866 -521.51937 0 887000 -521.51937 -521.51937 -3.3024871e-05 -0.00030917085 -0.00013469483 0.00034479106 -521.51937 0 887100 -521.51937 -521.51937 -3.2995831e-08 1.397379e-07 -6.3905705e-08 -1.7481969e-07 -521.51937 0 887142 -521.51937 -521.51937 -1.5900144e-08 -1.1681628e-08 -1.0701206e-08 -2.5317598e-08 -521.51937 0 Loop time of 0.844383 on 1 procs for 668 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 = -521.510164929 -521.519366816 -521.519366816 Force two-norm initial, final = 1.53922 6.42241e-11 Force max component initial, final = 1.42529 1.89157e-11 Final line search alpha, max atom move = 1 1.89157e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71119 | 0.71119 | 0.71119 | 0.0 | 84.23 Neigh | 0.045869 | 0.045869 | 0.045869 | 0.0 | 5.43 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 2.72 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.06358 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 887142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887142 -521.5712 -521.5712 -1248.6179 -1309.0615 -291.51774 -2145.2744 -521.5712 0 887200 -521.58078 -521.58078 -29.26684 -44.648525 50.840303 -93.992298 -521.58078 0 887300 -521.58114 -521.58114 2.7196689 6.9694098 1.2163267 -0.026729757 -521.58114 0 887400 -521.58114 -521.58114 1.1729133 1.644231 0.36303045 1.5114785 -521.58114 0 887500 -521.58114 -521.58114 -6.7266639 -6.8375634 -6.8459368 -6.4964914 -521.58114 0 887600 -521.58114 -521.58114 0.0063217173 -0.27841783 0.087158199 0.21022478 -521.58114 0 887700 -521.58114 -521.58114 -9.19536e-07 -3.3135248e-06 7.7725412e-06 -7.2176244e-06 -521.58114 0 887800 -521.58114 -521.58114 -1.2722123e-08 -3.2333464e-08 1.8208555e-08 -2.404146e-08 -521.58114 0 887858 -521.58114 -521.58114 3.2611132e-08 1.155952e-07 -3.2932282e-08 1.5170479e-08 -521.58114 0 Loop time of 0.886391 on 1 procs for 716 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 = -521.571198638 -521.581142033 -521.581142033 Force two-norm initial, final = 1.91898 9.28582e-11 Force max component initial, final = 1.6019 8.62883e-11 Final line search alpha, max atom move = 1 8.62883e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73931 | 0.73931 | 0.73931 | 0.0 | 83.41 Neigh | 0.039375 | 0.039375 | 0.039375 | 0.0 | 4.44 Comm | 0.023666 | 0.023666 | 0.023666 | 0.0 | 2.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.07 Other | | 0.08323 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 887858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887858 -521.6422 -521.6422 -1289.9664 -1676.9428 -244.269 -1948.6873 -521.6422 0 887900 -521.64914 -521.64914 -501.74437 -494.24377 -704.76457 -306.22478 -521.64914 0 888000 -521.6495 -521.6495 0.55897913 -0.81099037 -0.35190013 2.8398279 -521.6495 0 888100 -521.64951 -521.64951 -1.1827948 -3.5176119 -2.5814682 2.5506957 -521.64951 0 888200 -521.64951 -521.64951 0.022722557 -0.0048753792 0.0073561317 0.065686919 -521.64951 0 888300 -521.64951 -521.64951 3.3789058e-06 -4.669851e-05 3.9454309e-05 1.7380919e-05 -521.64951 0 888400 -521.64951 -521.64951 -1.309217e-07 -1.2893082e-07 -3.8828831e-08 -2.2500544e-07 -521.64951 0 888482 -521.64951 -521.64951 -5.094662e-08 -5.4434737e-08 -5.3117907e-08 -4.5287215e-08 -521.64951 0 Loop time of 0.863325 on 1 procs for 624 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 = -521.642197041 -521.649513232 -521.649513232 Force two-norm initial, final = 1.9499 6.92375e-11 Force max component initial, final = 1.45435 4.0619e-11 Final line search alpha, max atom move = 1 4.0619e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68308 | 0.68308 | 0.68308 | 0.0 | 79.12 Neigh | 0.064717 | 0.064717 | 0.064717 | 0.0 | 7.50 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 4.18 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.07 Other | | 0.0787 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 123 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 : 888482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888482 -521.70342 -521.70342 -786.55137 -1122.9071 -83.687698 -1153.0593 -521.70342 0 888500 -521.70565 -521.70565 -311.96848 -244.72485 -71.853467 -619.32712 -521.70565 0 888600 -521.70594 -521.70594 20.811814 18.409963 14.067679 29.9578 -521.70594 0 888700 -521.70595 -521.70595 -0.74748386 0.72563134 0.27721288 -3.2452958 -521.70595 0 888800 -521.70596 -521.70596 -0.60996768 -0.66077209 -0.76720808 -0.40192286 -521.70596 0 888900 -521.70596 -521.70596 8.4471996e-05 0.0001143067 7.8516774e-05 6.0592511e-05 -521.70596 0 889000 -521.70596 -521.70596 5.9384388e-09 -7.3537767e-09 2.5171381e-08 -2.2873999e-12 -521.70596 0 889017 -521.70596 -521.70596 -4.7504484e-08 -1.0223881e-07 3.1524317e-08 -7.1798959e-08 -521.70596 0 Loop time of 0.639365 on 1 procs for 535 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 = -521.703421181 -521.705957206 -521.705957206 Force two-norm initial, final = 1.21592 1.00427e-10 Force max component initial, final = 0.86016 7.62638e-11 Final line search alpha, max atom move = 1 7.62638e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 81.14 Neigh | 0.049457 | 0.049457 | 0.049457 | 0.0 | 7.74 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 3.02 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05117 | | | 8.00 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 = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889017 -521.72897 -521.72897 -64.823531 -175.70172 136.85096 -155.61983 -521.72897 0 889100 -521.72919 -521.72919 -3.5230927 -1.1019354 -7.1993836 -2.2679591 -521.72919 0 889200 -521.7292 -521.7292 2.7614045 10.234622 11.657837 -13.608246 -521.7292 0 889300 -521.72921 -521.72921 0.63703683 0.12697077 0.4700203 1.3141194 -521.72921 0 889400 -521.72921 -521.72921 -0.0022457773 -0.014837555 0.074420995 -0.066320772 -521.72921 0 889500 -521.72921 -521.72921 0.010132502 -0.002461517 0.0086716192 0.024187403 -521.72921 0 889600 -521.72921 -521.72921 0.029796248 0.057988868 -0.030680932 0.062080808 -521.72921 0 889700 -521.72921 -521.72921 -0.013302351 -0.020560691 -0.058725359 0.039378996 -521.72921 0 889715 -521.72921 -521.72921 0.030196184 -0.013583338 0.01935026 0.084821629 -521.72921 0 Loop time of 1.02358 on 1 procs for 698 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 = -521.728973534 -521.729205826 -521.729205826 Force two-norm initial, final = 0.209821 6.8811e-05 Force max component initial, final = 0.131038 6.32612e-05 Final line search alpha, max atom move = 1 6.32612e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86204 | 0.86204 | 0.86204 | 0.0 | 84.22 Neigh | 0.039089 | 0.039089 | 0.039089 | 0.0 | 3.82 Comm | 0.039044 | 0.039044 | 0.039044 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.06 Other | | 0.08258 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 889715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889715 -521.71117 -521.71117 483.36341 454.42852 341.57342 654.0883 -521.71117 0 889800 -521.71201 -521.71201 5.3234794 -13.913498 7.7044579 22.179478 -521.71201 0 889900 -521.71202 -521.71202 -0.064989478 -0.10177598 -0.62198399 0.52879154 -521.71202 0 890000 -521.71202 -521.71202 0.1314299 0.013144411 -0.13580266 0.51694793 -521.71202 0 890100 -521.71202 -521.71202 -0.22575385 0.60502237 0.1533671 -1.435651 -521.71202 0 890200 -521.71202 -521.71202 -0.015659842 -0.01709338 0.020601234 -0.05048738 -521.71202 0 890300 -521.71202 -521.71202 -0.012654152 -0.025806193 -0.008375204 -0.0037810573 -521.71202 0 890400 -521.71202 -521.71202 -0.012942392 0.0096871295 -0.046741697 -0.0017726093 -521.71202 0 890500 -521.71202 -521.71202 -0.00032265321 -0.00045710661 -0.00061887182 0.0001080188 -521.71202 0 890564 -521.71202 -521.71202 -1.1771257e-08 7.1328355e-08 -9.6591123e-08 -1.0051003e-08 -521.71202 0 Loop time of 1.3195 on 1 procs for 849 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 = -521.711171664 -521.712021587 -521.712021587 Force two-norm initial, final = 0.656497 2.40961e-10 Force max component initial, final = 0.487808 7.20459e-11 Final line search alpha, max atom move = 1 7.20459e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 82.33 Neigh | 0.068165 | 0.068165 | 0.068165 | 0.0 | 5.17 Comm | 0.04698 | 0.04698 | 0.04698 | 0.0 | 3.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.07 Other | | 0.117 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 890564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890564 -521.65947 -521.65947 781.61842 662.04637 485.11683 1197.6921 -521.65947 0 890600 -521.66187 -521.66187 -18.107667 -19.453882 -16.580943 -18.288177 -521.66187 0 890700 -521.66197 -521.66197 -2.0665419 -9.6812645 -5.5048 8.9864388 -521.66197 0 890800 -521.66197 -521.66197 1.6665211 1.5725081 1.5738742 1.853181 -521.66197 0 890900 -521.66197 -521.66197 0.016771623 0.017881468 0.048424361 -0.015990962 -521.66197 0 891000 -521.66197 -521.66197 0.0003905333 -6.2112739e-05 0.00063852351 0.00059518913 -521.66197 0 891100 -521.66197 -521.66197 2.0369168e-08 -2.2400257e-08 4.1609592e-08 4.189817e-08 -521.66197 0 891157 -521.66197 -521.66197 -6.8571774e-10 7.9738032e-10 -1.1202882e-09 -1.7342453e-09 -521.66197 0 Loop time of 1.13504 on 1 procs for 593 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 = -521.659470981 -521.661973975 -521.661973975 Force two-norm initial, final = 1.09986 4.04461e-12 Force max component initial, final = 0.893344 1.29355e-12 Final line search alpha, max atom move = 1 1.29355e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93061 | 0.93061 | 0.93061 | 0.0 | 81.99 Neigh | 0.0755 | 0.0755 | 0.0755 | 0.0 | 6.65 Comm | 0.048705 | 0.048705 | 0.048705 | 0.0 | 4.29 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.07955 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891157 -521.58985 -521.58985 925.20552 690.51449 562.55901 1522.5431 -521.58985 0 891200 -521.59372 -521.59372 -355.12004 -459.79467 -541.57789 -63.987548 -521.59372 0 891300 -521.59385 -521.59385 -6.670225 -10.248455 -10.173924 0.41170331 -521.59385 0 891400 -521.59385 -521.59385 1.225885 -0.075009703 2.4904316 1.2622333 -521.59385 0 891500 -521.59385 -521.59385 0.83487837 1.3538645 0.82072975 0.33004083 -521.59385 0 891564 -521.59385 -521.59385 -0.013410802 -0.028116951 0.020587339 -0.032702795 -521.59385 0 Loop time of 0.625232 on 1 procs for 407 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 = -521.589853172 -521.593852652 -521.593852652 Force two-norm initial, final = 1.336 7.03802e-05 Force max component initial, final = 1.13593 2.43981e-05 Final line search alpha, max atom move = 1 2.43981e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47678 | 0.47678 | 0.47678 | 0.0 | 76.26 Neigh | 0.052573 | 0.052573 | 0.052573 | 0.0 | 8.41 Comm | 0.029919 | 0.029919 | 0.029919 | 0.0 | 4.79 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.07 Other | | 0.06546 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 78 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 : 891564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891564 -521.51814 -521.51814 979.63287 702.24706 590.11501 1646.5365 -521.51814 0 891600 -521.52264 -521.52264 -119.79335 -141.46912 -107.77239 -110.13853 -521.52264 0 891700 -521.52286 -521.52286 -3.2770046 -2.8711339 2.6681137 -9.6279934 -521.52286 0 891800 -521.52286 -521.52286 7.1784711 6.5905951 6.1270263 8.8177919 -521.52286 0 891900 -521.52287 -521.52287 0.02487657 0.098198796 -0.034273283 0.010704198 -521.52287 0 891967 -521.52287 -521.52287 -0.00090869884 -0.011004244 0.013580142 -0.0053019942 -521.52287 0 Loop time of 0.478813 on 1 procs for 403 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 = -521.518140206 -521.522865061 -521.522865061 Force two-norm initial, final = 1.42637 1.37315e-05 Force max component initial, final = 1.22884 1.01395e-05 Final line search alpha, max atom move = 1 1.01395e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38034 | 0.38034 | 0.38034 | 0.0 | 79.43 Neigh | 0.045398 | 0.045398 | 0.045398 | 0.0 | 9.48 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 3.14 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.03756 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891967 -521.45552 -521.45552 922.11057 673.33062 557.24175 1535.7594 -521.45552 0 892000 -521.45928 -521.45928 -115.39175 30.501668 -173.95032 -202.72659 -521.45928 0 892100 -521.45972 -521.45972 0.47555315 0.13939445 -0.12614406 1.4134091 -521.45972 0 892200 -521.45973 -521.45973 1.6435751 3.5702813 0.31663295 1.043811 -521.45973 0 892300 -521.45973 -521.45973 0.34451782 0.18596604 0.26684844 0.58073897 -521.45973 0 892400 -521.45973 -521.45973 0.87637579 0.73365092 0.8843462 1.0111302 -521.45973 0 892500 -521.45973 -521.45973 -0.019814435 0.033983142 -0.086728279 -0.0066981678 -521.45973 0 892600 -521.45973 -521.45973 0.0052065967 0.0062623777 0.02362152 -0.014264107 -521.45973 0 892700 -521.45973 -521.45973 0.0058853992 0.0028144103 0.0089579697 0.0058838178 -521.45973 0 892800 -521.45973 -521.45973 1.5608765e-07 1.9799459e-07 1.0050155e-07 1.6976682e-07 -521.45973 0 892878 -521.45973 -521.45973 9.3391146e-09 3.8737048e-09 1.688832e-08 7.2553187e-09 -521.45973 0 Loop time of 1.02532 on 1 procs for 911 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 = -521.455519605 -521.459727306 -521.459727306 Force two-norm initial, final = 1.33638 4.74697e-11 Force max component initial, final = 1.14661 1.26143e-11 Final line search alpha, max atom move = 1 1.26143e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88204 | 0.88204 | 0.88204 | 0.0 | 86.03 Neigh | 0.032535 | 0.032535 | 0.032535 | 0.0 | 3.17 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.08 Other | | 0.08177 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4554 ave 4554 max 4554 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 = 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 : 892878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892878 -521.4054 -521.4054 722.36001 515.72104 454.75511 1196.6039 -521.4054 0 892900 -521.40771 -521.40771 36.989639 29.207555 27.200598 54.560762 -521.40771 0 893000 -521.40804 -521.40804 4.648755 1.3080591 12.680161 -0.041954966 -521.40804 0 893100 -521.40806 -521.40806 -5.4787817 -6.8892039 -5.2859631 -4.2611781 -521.40806 0 893200 -521.40806 -521.40806 -0.89958251 0.86524105 -1.1429426 -2.421046 -521.40806 0 893300 -521.40806 -521.40806 -0.092104348 0.32236411 -0.51099052 -0.087686641 -521.40806 0 893400 -521.40806 -521.40806 -0.15156155 0.06380844 -0.35718827 -0.16130483 -521.40806 0 893500 -521.40806 -521.40806 -0.040864813 -0.055576986 -0.034068904 -0.032948549 -521.40806 0 893524 -521.40806 -521.40806 -0.04359553 -0.021125638 -0.11707026 0.0074093113 -521.40806 0 Loop time of 0.9105 on 1 procs for 646 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 = -521.405395494 -521.408057206 -521.408057206 Force two-norm initial, final = 1.04386 9.28628e-05 Force max component initial, final = 0.89373 8.74678e-05 Final line search alpha, max atom move = 1 8.74678e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75322 | 0.75322 | 0.75322 | 0.0 | 82.73 Neigh | 0.070025 | 0.070025 | 0.070025 | 0.0 | 7.69 Comm | 0.027107 | 0.027107 | 0.027107 | 0.0 | 2.98 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.05941 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893524 -521.36503 -521.36503 450.61867 260.38544 333.4766 757.99399 -521.36503 0 893600 -521.36615 -521.36615 -8.6163708 -18.707232 -5.1324811 -2.0093999 -521.36615 0 893700 -521.36616 -521.36616 0.022973748 -0.65558572 0.65181736 0.072689604 -521.36616 0 893800 -521.36616 -521.36616 0.43153132 0.32375948 0.70207182 0.26876265 -521.36616 0 893900 -521.36616 -521.36616 2.100988 3.7448104 1.1551446 1.4030091 -521.36616 0 894000 -521.36616 -521.36616 0.14909354 0.18352847 0.098376017 0.16537613 -521.36616 0 894100 -521.36616 -521.36616 0.47568454 0.59305491 0.44754444 0.38645428 -521.36616 0 894200 -521.36616 -521.36616 0.0568249 0.18020122 0.020183723 -0.029910247 -521.36616 0 894300 -521.36616 -521.36616 -0.016343862 -0.012528263 0.0017225777 -0.038225901 -521.36616 0 894400 -521.36616 -521.36616 7.6319912e-08 2.2367337e-06 -2.8368701e-06 8.2909613e-07 -521.36616 0 894497 -521.36616 -521.36616 -2.2268503e-08 -2.1458928e-08 -1.1903643e-08 -3.3442938e-08 -521.36616 0 Loop time of 1.11559 on 1 procs for 973 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 = -521.365031832 -521.366162462 -521.366162462 Force two-norm initial, final = 0.657092 4.02633e-11 Force max component initial, final = 0.56631 2.49855e-11 Final line search alpha, max atom move = 1 2.49855e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92507 | 0.92507 | 0.92507 | 0.0 | 82.92 Neigh | 0.071361 | 0.071361 | 0.071361 | 0.0 | 6.40 Comm | 0.029972 | 0.029972 | 0.029972 | 0.0 | 2.69 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.08807 | | | 7.89 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 = 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 : 894497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894497 -521.33088 -521.33088 206.65188 9.3521286 238.09247 372.51104 -521.33088 0 894500 -521.33089 -521.33089 37.690458 48.942027 34.419232 29.710114 -521.33089 0 894600 -521.33115 -521.33115 0.2681294 0.21484357 0.61099166 -0.021447035 -521.33115 0 894700 -521.33116 -521.33116 -0.81926924 -0.242335 -1.4477669 -0.76770582 -521.33116 0 894800 -521.33116 -521.33116 -0.22151357 -0.25270095 -0.16793011 -0.24390964 -521.33116 0 894900 -521.33116 -521.33116 0.0030358007 0.0025483214 0.0028080547 0.003751026 -521.33116 0 894905 -521.33116 -521.33116 -0.00066651758 0.023204876 0.018616259 -0.043820687 -521.33116 0 Loop time of 0.472965 on 1 procs for 408 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 = -521.330875068 -521.331156955 -521.331156955 Force two-norm initial, final = 0.33427 3.96698e-05 Force max component initial, final = 0.278363 3.27451e-05 Final line search alpha, max atom move = 1 3.27451e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 79.92 Neigh | 0.027577 | 0.027577 | 0.027577 | 0.0 | 5.83 Comm | 0.029605 | 0.029605 | 0.029605 | 0.0 | 6.26 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.08 Other | | 0.03733 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 894905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894905 -521.30174 -521.30174 46.606625 -158.45405 170.0667 128.20723 -521.30174 0 895000 -521.30177 -521.30177 0.63924486 0.78966956 -0.21824093 1.3463059 -521.30177 0 895100 -521.30177 -521.30177 0.67785958 0.43023038 1.2375361 0.36581227 -521.30177 0 895200 -521.30177 -521.30177 0.25523315 0.37099428 -0.034733911 0.42943908 -521.30177 0 895300 -521.30177 -521.30177 0.077453458 0.18126473 -0.18716895 0.2382646 -521.30177 0 895376 -521.30177 -521.30177 0.0054863137 -0.031665186 0.0070284231 0.041095704 -521.30177 0 Loop time of 0.500194 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.301737891 -521.301768454 -521.301768454 Force two-norm initial, final = 0.198916 4.49621e-05 Force max component initial, final = 0.127096 3.07114e-05 Final line search alpha, max atom move = 1 3.07114e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4344 | 0.4344 | 0.4344 | 0.0 | 86.85 Neigh | 0.0085166 | 0.0085166 | 0.0085166 | 0.0 | 1.70 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 2.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.09 Other | | 0.04276 | | | 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: 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 : 895376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895376 -521.27927 -521.27927 -2.4190308 -186.15409 118.92587 59.971127 -521.27927 0 895400 -521.27933 -521.27933 0.93306723 1.1267868 1.4772598 0.19515514 -521.27933 0 895500 -521.27933 -521.27933 -0.0095994664 -0.11718484 -0.28106771 0.36945415 -521.27933 0 895596 -521.27933 -521.27933 -0.04596516 -0.00458626 -0.044360766 -0.088948454 -521.27933 0 Loop time of 0.242655 on 1 procs for 220 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 = -521.279265541 -521.279328926 -521.279328926 Force two-norm initial, final = 0.174656 8.80438e-05 Force max component initial, final = 0.139121 6.64733e-05 Final line search alpha, max atom move = 1 6.64733e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20772 | 0.20772 | 0.20772 | 0.0 | 85.60 Neigh | 0.006784 | 0.006784 | 0.006784 | 0.0 | 2.80 Comm | 0.0069261 | 0.0069261 | 0.0069261 | 0.0 | 2.85 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.09 Other | | 0.02097 | | | 8.64 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 = 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 : 895596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895596 -521.26682 -521.26682 34.009752 -90.649805 67.044883 125.63418 -521.26682 0 895600 -521.26684 -521.26684 -117.10118 -332.94026 -34.623342 16.260051 -521.26684 0 895700 -521.26698 -521.26698 1.3896483 1.2610695 0.37810312 2.5297723 -521.26698 0 895800 -521.26698 -521.26698 -0.44332628 -0.10980283 -0.16877207 -1.0514039 -521.26698 0 895848 -521.26698 -521.26698 -0.1604092 -0.090544587 -0.09767505 -0.29300796 -521.26698 0 Loop time of 0.334776 on 1 procs for 252 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 = -521.266815601 -521.266984146 -521.266984146 Force two-norm initial, final = 0.13962 0.000262395 Force max component initial, final = 0.0938909 0.000218968 Final line search alpha, max atom move = 1 0.000218968 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27839 | 0.27839 | 0.27839 | 0.0 | 83.16 Neigh | 0.018617 | 0.018617 | 0.018617 | 0.0 | 5.56 Comm | 0.0080984 | 0.0080984 | 0.0080984 | 0.0 | 2.42 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.08 Other | | 0.02935 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 895848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895848 -521.26708 -521.26708 86.645883 38.208242 4.9557872 216.77362 -521.26708 0 895900 -521.26736 -521.26736 -2.0523744 -0.51957869 5.7993479 -11.436892 -521.26736 0 896000 -521.26737 -521.26737 0.56021933 1.3128224 0.43756337 -0.069727792 -521.26737 0 896100 -521.26737 -521.26737 0.042267978 -0.037462582 0.014151766 0.15011475 -521.26737 0 896200 -521.26737 -521.26737 -0.012110816 0.25909644 -0.19561931 -0.099809581 -521.26737 0 896300 -521.26737 -521.26737 0.00015961084 -0.00051950715 0.00016715289 0.00083118679 -521.26737 0 896400 -521.26737 -521.26737 -6.7856117e-06 -2.2224312e-05 -1.3714407e-06 3.2389176e-06 -521.26737 0 896493 -521.26737 -521.26737 -2.6775547e-08 -6.1085988e-08 8.2723349e-09 -2.7512987e-08 -521.26737 0 Loop time of 0.677011 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267082138 -521.26736577 -521.26736577 Force two-norm initial, final = 0.18265 3.5602e-10 Force max component initial, final = 0.162001 6.96491e-11 Final line search alpha, max atom move = 1 6.96491e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58056 | 0.58056 | 0.58056 | 0.0 | 85.75 Neigh | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.84 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05713 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 896493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896493 -521.27971 -521.27971 87.224831 94.731792 -59.288153 226.23085 -521.27971 0 896500 -521.28009 -521.28009 -26.94959 -42.60056 3.5284718 -41.776682 -521.28009 0 896600 -521.28011 -521.28011 -0.46602482 0.33759732 -1.7187208 -0.016950962 -521.28011 0 896700 -521.28011 -521.28011 -0.075693297 -0.049078156 -0.04771604 -0.13028569 -521.28011 0 896800 -521.28011 -521.28011 -0.015111168 -0.0031170074 0.0023882254 -0.044604721 -521.28011 0 896819 -521.28011 -521.28011 0.010683675 0.001608586 0.064132001 -0.033689561 -521.28011 0 Loop time of 0.34142 on 1 procs for 326 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 = -521.27970839 -521.28010713 -521.28010713 Force two-norm initial, final = 0.210424 8.16219e-05 Force max component initial, final = 0.169069 4.79295e-05 Final line search alpha, max atom move = 1 4.79295e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28792 | 0.28792 | 0.28792 | 0.0 | 84.33 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 4.42 Comm | 0.0099318 | 0.0099318 | 0.0099318 | 0.0 | 2.91 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.09 Other | | 0.02809 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 896819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896819 -521.30006 -521.30006 3.6450791 15.637571 -122.53357 117.83124 -521.30006 0 896900 -521.30059 -521.30059 20.078737 25.244506 26.110237 8.881468 -521.30059 0 897000 -521.30059 -521.30059 0.62652373 1.6975771 0.67476339 -0.49276931 -521.30059 0 897100 -521.30059 -521.30059 0.16791379 -0.054406934 0.24388559 0.31426273 -521.30059 0 897200 -521.30059 -521.30059 -0.039717498 -0.021538266 -0.037937395 -0.059676834 -521.30059 0 897300 -521.30059 -521.30059 -2.7781322e-05 -0.00010411626 3.8077694e-05 -1.7305395e-05 -521.30059 0 897400 -521.30059 -521.30059 8.939877e-08 1.0122208e-07 7.2350856e-08 9.4623373e-08 -521.30059 0 897429 -521.30059 -521.30059 -2.9817179e-09 -1.7531901e-08 1.673565e-08 -8.1489027e-09 -521.30059 0 Loop time of 0.705479 on 1 procs for 610 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 = -521.30006448 -521.30058811 -521.30058811 Force two-norm initial, final = 0.163096 2.31602e-11 Force max component initial, final = 0.0915722 1.31014e-11 Final line search alpha, max atom move = 1 1.31014e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 86.00 Neigh | 0.025593 | 0.025593 | 0.025593 | 0.0 | 3.63 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 2.64 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.05385 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 897429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897429 -521.32041 -521.32041 -130.42695 -152.83759 -193.32448 -45.118788 -521.32041 0 897500 -521.32101 -521.32101 -0.57097432 -3.8010883 0.12776725 1.9603981 -521.32101 0 897600 -521.32102 -521.32102 -0.62700868 -1.5769915 -3.5878549 3.2838204 -521.32102 0 897700 -521.32102 -521.32102 -0.50611453 -0.81445254 -0.52280075 -0.18109029 -521.32102 0 897800 -521.32102 -521.32102 -0.16448246 -0.15369598 -0.17916247 -0.16058892 -521.32102 0 897900 -521.32102 -521.32102 -0.00053043747 -0.00022395567 -0.0027425268 0.0013751701 -521.32102 0 898000 -521.32102 -521.32102 -1.3756869e-06 -1.4865858e-05 -8.4671013e-06 1.9205898e-05 -521.32102 0 898100 -521.32102 -521.32102 -2.7121488e-07 -2.1434356e-07 1.7796513e-06 -2.3789524e-06 -521.32102 0 898195 -521.32102 -521.32102 2.8035617e-09 -1.1458891e-08 -5.233892e-09 2.5103468e-08 -521.32102 0 Loop time of 0.873421 on 1 procs for 766 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 = -521.320409934 -521.321015404 -521.321015404 Force two-norm initial, final = 0.212727 3.84289e-11 Force max component initial, final = 0.144469 1.87586e-11 Final line search alpha, max atom move = 1 1.87586e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75491 | 0.75491 | 0.75491 | 0.0 | 86.43 Neigh | 0.025579 | 0.025579 | 0.025579 | 0.0 | 2.93 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 2.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.06871 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 898195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898195 -521.33264 -521.33264 -209.14444 -225.79521 -249.88065 -151.75747 -521.33264 0 898200 -521.33299 -521.33299 -5.306247 59.998435 27.103322 -103.0205 -521.33299 0 898300 -521.33308 -521.33308 2.5362363 1.2214229 3.9669485 2.4203375 -521.33308 0 898400 -521.33309 -521.33309 2.0719396 -3.3079575 1.9577948 7.5659815 -521.33309 0 898500 -521.33309 -521.33309 3.2336392 3.4927342 0.27820029 5.9299832 -521.33309 0 898600 -521.33309 -521.33309 -0.48807013 -0.032455241 -0.73338622 -0.69836893 -521.33309 0 898700 -521.33309 -521.33309 -0.43133307 -0.56579238 0.39388014 -1.122087 -521.33309 0 898800 -521.33309 -521.33309 -0.83628581 -0.95494235 -0.33749033 -1.2164247 -521.33309 0 898900 -521.33309 -521.33309 -0.8274414 0.3960935 0.017126107 -2.8955438 -521.33309 0 899000 -521.33309 -521.33309 -0.00095094203 0.0037049771 -0.0050786261 -0.0014791771 -521.33309 0 899100 -521.33309 -521.33309 -4.2426987e-07 -1.3464381e-05 -7.2596862e-06 1.9451258e-05 -521.33309 0 899200 -521.33309 -521.33309 -4.5786509e-07 -5.5844077e-07 -1.0460191e-06 2.308646e-07 -521.33309 0 899231 -521.33309 -521.33309 -2.151178e-08 7.111644e-09 -6.2045044e-08 -9.6019415e-09 -521.33309 0 Loop time of 1.14687 on 1 procs for 1036 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 = -521.332636606 -521.333092282 -521.333092282 Force two-norm initial, final = 0.287765 5.75622e-11 Force max component initial, final = 0.186716 4.63578e-11 Final line search alpha, max atom move = 1 4.63578e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99303 | 0.99303 | 0.99303 | 0.0 | 86.59 Neigh | 0.012445 | 0.012445 | 0.012445 | 0.0 | 1.09 Comm | 0.030882 | 0.030882 | 0.030882 | 0.0 | 2.69 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.09 Other | | 0.1093 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 899231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899231 -521.33133 -521.33133 -135.25982 -15.05276 -248.74696 -141.97973 -521.33133 0 899300 -521.33144 -521.33144 9.0990221 3.9907298 14.401896 8.9044403 -521.33144 0 899400 -521.33144 -521.33144 -0.37896015 -0.16015665 0.20719459 -1.1839184 -521.33144 0 899500 -521.33144 -521.33144 -0.15850273 -0.1633441 -0.29643014 -0.015733964 -521.33144 0 899600 -521.33144 -521.33144 0.044246542 0.020084131 0.16928048 -0.056624986 -521.33144 0 899655 -521.33144 -521.33144 0.053025664 0.058031474 0.049272585 0.051772933 -521.33144 0 Loop time of 0.429203 on 1 procs for 424 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 = -521.331330938 -521.331439838 -521.331439838 Force two-norm initial, final = 0.217097 8.11644e-05 Force max component initial, final = 0.185848 4.3353e-05 Final line search alpha, max atom move = 1 4.3353e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3694 | 0.3694 | 0.3694 | 0.0 | 86.07 Neigh | 0.010728 | 0.010728 | 0.010728 | 0.0 | 2.50 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 2.85 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.09 Other | | 0.03639 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 899655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899655 -521.31682 -521.31682 69.528935 428.52384 -187.04606 -32.890975 -521.31682 0 899700 -521.31698 -521.31698 -3.2366715 -9.6994067 -8.7732461 8.7626385 -521.31698 0 899800 -521.31698 -521.31698 -0.19345757 -0.092381663 -0.42974956 -0.058241487 -521.31698 0 899900 -521.31698 -521.31698 0.00029601541 0.00039156943 0.00026080434 0.00023567246 -521.31698 0 900000 -521.31698 -521.31698 -1.1846774e-05 -1.0135597e-05 -1.2053252e-05 -1.3351473e-05 -521.31698 0 900099 -521.31698 -521.31698 4.5532711e-08 5.5611706e-08 2.577884e-08 5.5207587e-08 -521.31698 0 Loop time of 0.475632 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.316821379 -521.31698209 -521.31698209 Force two-norm initial, final = 0.353957 6.16746e-11 Force max component initial, final = 0.320145 4.15427e-11 Final line search alpha, max atom move = 1 4.15427e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41087 | 0.41087 | 0.41087 | 0.0 | 86.38 Neigh | 0.008811 | 0.008811 | 0.008811 | 0.0 | 1.85 Comm | 0.013658 | 0.013658 | 0.013658 | 0.0 | 2.87 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.09 Other | | 0.04179 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 900099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900099 -521.29568 -521.29568 209.16816 652.58842 -115.32078 90.236848 -521.29568 0 900100 -521.29571 -521.29571 -316.04279 -122.79669 -461.20461 -364.12707 -521.29571 0 900200 -521.29661 -521.29661 -1.7756202 -5.1567813 2.9421355 -3.1122148 -521.29661 0 900300 -521.29661 -521.29661 -0.19180008 -0.11157669 0.17271634 -0.63653988 -521.29661 0 900400 -521.29661 -521.29661 -0.24065067 0.45998989 -0.80322814 -0.37871374 -521.29661 0 900500 -521.29661 -521.29661 -0.093008361 -0.061862669 -0.038748015 -0.1784144 -521.29661 0 900600 -521.29661 -521.29661 -0.07655463 0.088069921 -0.0088963958 -0.30883742 -521.29661 0 900700 -521.29661 -521.29661 -0.089137308 -0.10859626 -0.084135728 -0.074679935 -521.29661 0 900800 -521.29661 -521.29661 -0.018279899 0.0065244245 0.00050374875 -0.06186787 -521.29661 0 900900 -521.29661 -521.29661 -0.00016343703 -0.00014833468 -0.00016866224 -0.00017331418 -521.29661 0 900964 -521.29661 -521.29661 -3.4949097e-08 1.3920134e-07 -3.1868454e-07 7.4635913e-08 -521.29661 0 Loop time of 0.957928 on 1 procs for 865 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 = -521.295675781 -521.296614244 -521.296614244 Force two-norm initial, final = 0.514964 4.39858e-10 Force max component initial, final = 0.48756 2.3815e-10 Final line search alpha, max atom move = 1 2.3815e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82562 | 0.82562 | 0.82562 | 0.0 | 86.19 Neigh | 0.024497 | 0.024497 | 0.024497 | 0.0 | 2.56 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.80 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.09 Other | | 0.07999 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 900964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900964 -521.2751 -521.2751 139.59214 331.21485 -80.022303 167.58388 -521.2751 0 901000 -521.27682 -521.27682 -12.335201 -21.8348 -24.653206 9.4824038 -521.27682 0 901100 -521.27689 -521.27689 -0.79475732 -1.1203841 -1.0063304 -0.25755747 -521.27689 0 901200 -521.27689 -521.27689 -0.26168302 -0.36193015 -0.17638576 -0.24673315 -521.27689 0 901300 -521.27689 -521.27689 -0.41479369 -0.19093981 -0.68302277 -0.37041848 -521.27689 0 901400 -521.27689 -521.27689 -0.030622983 -0.079307089 0.020189504 -0.032751365 -521.27689 0 901500 -521.27689 -521.27689 -0.00052983091 -0.0047472267 0.0021834918 0.00097424213 -521.27689 0 901600 -521.27689 -521.27689 -0.00026538063 -0.00088065296 2.4047542e-05 6.0463521e-05 -521.27689 0 901700 -521.27689 -521.27689 4.3925939e-08 3.126596e-06 -4.8096018e-06 1.8147836e-06 -521.27689 0 901752 -521.27689 -521.27689 -1.5336789e-08 5.5891043e-08 -2.2498564e-07 1.2308423e-07 -521.27689 0 Loop time of 0.90871 on 1 procs for 788 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 = -521.275100832 -521.276885715 -521.276885715 Force two-norm initial, final = 0.333551 3.06068e-10 Force max component initial, final = 0.24749 1.6815e-10 Final line search alpha, max atom move = 1 1.6815e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76429 | 0.76429 | 0.76429 | 0.0 | 84.11 Neigh | 0.034168 | 0.034168 | 0.034168 | 0.0 | 3.76 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 2.67 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.08 Other | | 0.08514 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901752 -521.25685 -521.25685 -1.0634602 -198.62216 -74.383119 269.8149 -521.25685 0 901800 -521.25932 -521.25932 -26.353148 -103.0035 67.081059 -43.137005 -521.25932 0 901900 -521.25937 -521.25937 -2.9220058 -2.5806224 -2.2465246 -3.9388705 -521.25937 0 902000 -521.25937 -521.25937 -3.2561005 -2.8106536 -2.5252182 -4.4324298 -521.25937 0 902100 -521.25938 -521.25938 -3.5440805 -4.3072272 -4.4608664 -1.864148 -521.25938 0 902200 -521.25938 -521.25938 -0.89523997 -1.5234476 -0.75273811 -0.40953424 -521.25938 0 902300 -521.25938 -521.25938 -0.64395787 -1.2817051 0.079428833 -0.72959734 -521.25938 0 902400 -521.25938 -521.25938 -0.50100307 -0.32561487 -0.50723819 -0.67015616 -521.25938 0 902500 -521.25938 -521.25938 0.090868813 0.16848938 -0.31381106 0.41792812 -521.25938 0 902600 -521.25938 -521.25938 0.1108682 0.092265845 0.11051689 0.12982185 -521.25938 0 902700 -521.25938 -521.25938 0.12599862 0.14553325 0.15869404 0.073768565 -521.25938 0 902800 -521.25938 -521.25938 -5.098654e-06 0.017260065 0.02575638 -0.043031741 -521.25938 0 902900 -521.25938 -521.25938 -0.024571723 -0.024978611 -0.023947015 -0.024789543 -521.25938 0 903000 -521.25938 -521.25938 -0.0001304122 -0.0010039978 0.0022275218 -0.0016147606 -521.25938 0 903100 -521.25938 -521.25938 0.00066780417 0.00059836289 0.00087082025 0.00053422937 -521.25938 0 903102 -521.25938 -521.25938 -0.00067228089 -0.0020614922 0.00048630853 -0.000441659 -521.25938 0 Loop time of 1.62447 on 1 procs for 1350 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 = -521.256847791 -521.259377457 -521.259377457 Force two-norm initial, final = 0.331312 1.63749e-06 Force max component initial, final = 0.201643 1.54097e-06 Final line search alpha, max atom move = 1 1.54097e-06 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 87.37 Neigh | 0.019566 | 0.019566 | 0.019566 | 0.0 | 1.20 Comm | 0.043444 | 0.043444 | 0.043444 | 0.0 | 2.67 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.09 Other | | 0.1404 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 903102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903102 -521.23907 -521.23907 19.845789 -353.03346 -71.033571 483.60439 -521.23907 0 903200 -521.24268 -521.24268 -71.267443 -105.1418 -124.7881 16.127577 -521.24268 0 903300 -521.24269 -521.24269 -0.0090252126 -0.23984205 -0.073639544 0.28640595 -521.24269 0 903400 -521.24269 -521.24269 0.067149912 0.059591496 0.12513899 0.016719249 -521.24269 0 903500 -521.24269 -521.24269 -0.0013357957 -0.01546006 0.028632521 -0.017179848 -521.24269 0 903533 -521.24269 -521.24269 -5.329551e-05 0.0019259277 -0.001315921 -0.00076989322 -521.24269 0 Loop time of 0.51383 on 1 procs for 431 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 = -521.239068319 -521.242686111 -521.242686111 Force two-norm initial, final = 0.514091 1.89049e-06 Force max component initial, final = 0.361469 1.43999e-06 Final line search alpha, max atom move = 1 1.43999e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42268 | 0.42268 | 0.42268 | 0.0 | 82.26 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 5.98 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04427 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 903533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903533 -521.22007 -521.22007 208.34099 -61.142256 -67.987885 754.15311 -521.22007 0 903600 -521.2249 -521.2249 -200.53079 -261.1444 -186.66551 -153.78245 -521.2249 0 903700 -521.22501 -521.22501 3.6095451 3.6389855 3.8162562 3.3733937 -521.22501 0 903800 -521.22501 -521.22501 -0.76171364 -1.0409725 -1.1967126 -0.047455818 -521.22501 0 903900 -521.22501 -521.22501 -15.347019 -18.058324 -14.062596 -13.920138 -521.22501 0 904000 -521.22501 -521.22501 -0.09865822 -0.13577998 0.11084833 -0.27104302 -521.22501 0 904100 -521.22501 -521.22501 0.013685589 0.1939841 -0.14907041 -0.0038569261 -521.22501 0 904200 -521.22501 -521.22501 0.036772604 0.12036263 0.031999482 -0.042044295 -521.22501 0 904300 -521.22501 -521.22501 -1.1653253e-05 -0.00096301196 -0.0001838246 0.0011118768 -521.22501 0 904400 -521.22501 -521.22501 -2.588388e-06 -2.8895048e-06 -6.9184537e-07 -4.1838137e-06 -521.22501 0 904500 -521.22501 -521.22501 -1.0904495e-07 3.2087266e-08 -2.6873123e-07 -9.0490901e-08 -521.22501 0 904564 -521.22501 -521.22501 1.9854354e-09 2.4258842e-09 1.3130483e-09 2.2173737e-09 -521.22501 0 Loop time of 1.33736 on 1 procs for 1031 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 = -521.220072956 -521.225009284 -521.225009284 Force two-norm initial, final = 0.635893 4.70215e-12 Force max component initial, final = 0.563789 1.81416e-12 Final line search alpha, max atom move = 1 1.81416e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 82.90 Neigh | 0.061739 | 0.061739 | 0.061739 | 0.0 | 4.62 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 2.83 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.09 Other | | 0.1276 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 904564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904564 -521.19894 -521.19894 368.89602 250.31906 -76.911686 933.28069 -521.19894 0 904600 -521.20435 -521.20435 -82.560392 -79.876876 -64.30012 -103.50418 -521.20435 0 904700 -521.20458 -521.20458 -1.3039365 -2.9174144 -2.0280757 1.0336804 -521.20458 0 904800 -521.20459 -521.20459 0.45594532 -1.7744896 -0.41921853 3.5615441 -521.20459 0 904900 -521.20459 -521.20459 0.014826622 0.011477453 0.023869653 0.0091327583 -521.20459 0 905000 -521.20459 -521.20459 -5.7948753e-08 -1.3136601e-07 -1.9093709e-07 1.4845684e-07 -521.20459 0 905057 -521.20459 -521.20459 2.0585799e-08 1.6694117e-08 3.3154649e-08 1.1908629e-08 -521.20459 0 Loop time of 0.643023 on 1 procs for 493 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 = -521.19893984 -521.204590862 -521.204590862 Force two-norm initial, final = 0.786514 3.15707e-11 Force max component initial, final = 0.69787 2.47996e-11 Final line search alpha, max atom move = 1 2.47996e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5336 | 0.5336 | 0.5336 | 0.0 | 82.98 Neigh | 0.038511 | 0.038511 | 0.038511 | 0.0 | 5.99 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.08 Other | | 0.05184 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 905057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905057 -521.17457 -521.17457 367.45158 284.77745 -111.51615 929.09343 -521.17457 0 905100 -521.17953 -521.17953 61.705673 29.548727 61.669599 93.898693 -521.17953 0 905200 -521.17974 -521.17974 -0.64191902 -2.9506476 -1.8524881 2.8773787 -521.17974 0 905300 -521.17974 -521.17974 -0.10734577 -0.60705344 0.31019725 -0.025181104 -521.17974 0 905400 -521.17974 -521.17974 -0.000928274 -0.00020947699 -0.0012929841 -0.0012823609 -521.17974 0 905500 -521.17974 -521.17974 -1.2219383e-07 -1.147173e-07 -1.1479967e-07 -1.3706452e-07 -521.17974 0 905600 -521.17974 -521.17974 -8.5176763e-08 -1.0686181e-07 -1.5350633e-08 -1.3331784e-07 -521.17974 0 905651 -521.17974 -521.17974 2.3049409e-08 3.2725884e-09 4.0491353e-08 2.5384284e-08 -521.17974 0 Loop time of 0.695525 on 1 procs for 594 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 = -521.174574372 -521.17974471 -521.17974471 Force two-norm initial, final = 0.788634 4.2288e-11 Force max component initial, final = 0.694937 3.02958e-11 Final line search alpha, max atom move = 1 3.02958e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58265 | 0.58265 | 0.58265 | 0.0 | 83.77 Neigh | 0.030235 | 0.030235 | 0.030235 | 0.0 | 4.35 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 2.96 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06126 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 905651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905651 -521.19031 -521.19031 -168.28107 -143.16986 75.351086 -437.02442 -521.19031 0 905700 -521.19064 -521.19064 -0.082749192 -12.57284 -2.506199 14.830792 -521.19064 0 905800 -521.19067 -521.19067 -0.055159071 -0.30850006 0.18274596 -0.03972311 -521.19067 0 905900 -521.19067 -521.19067 -0.020723422 -0.020606095 -0.017857056 -0.023707115 -521.19067 0 906000 -521.19067 -521.19067 -0.038593734 -0.044639708 -0.042406825 -0.028734668 -521.19067 0 906100 -521.19067 -521.19067 -1.1708415e-05 0.00018501237 -1.4878053e-05 -0.00020525956 -521.19067 0 906200 -521.19067 -521.19067 -1.1536923e-08 -2.774255e-08 -1.7588516e-09 -5.1093679e-09 -521.19067 0 906253 -521.19067 -521.19067 8.8490297e-10 3.9681247e-09 -7.2264398e-09 5.9130239e-09 -521.19067 0 Loop time of 0.746532 on 1 procs for 602 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 = -521.190305775 -521.190669092 -521.190669092 Force two-norm initial, final = 0.353449 9.27071e-12 Force max component initial, final = 0.326971 5.4059e-12 Final line search alpha, max atom move = 1 5.4059e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62469 | 0.62469 | 0.62469 | 0.0 | 83.68 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 4.30 Comm | 0.02208 | 0.02208 | 0.02208 | 0.0 | 2.96 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06683 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 906253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906253 -521.15821 -521.15821 209.51929 7.5343501 -160.63585 781.65937 -521.15821 0 906300 -521.16193 -521.16193 4.8473879 -4.7833628 84.140367 -64.814841 -521.16193 0 906400 -521.16199 -521.16199 -5.8205766 -13.125386 -11.595189 7.2588456 -521.16199 0 906500 -521.16199 -521.16199 -0.0079330343 0.040943608 -0.031088763 -0.033653947 -521.16199 0 906600 -521.16199 -521.16199 -0.015706093 -0.1240808 0.069672116 0.0072904074 -521.16199 0 906700 -521.16199 -521.16199 0.002124592 0.0020367921 0.0020478608 0.0022891231 -521.16199 0 906800 -521.16199 -521.16199 -5.1208404e-08 -2.4148084e-08 -9.9102403e-08 -3.0374724e-08 -521.16199 0 906806 -521.16199 -521.16199 -1.3554358e-08 -2.369919e-09 3.3065818e-08 -7.1358974e-08 -521.16199 0 Loop time of 0.635723 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.158209007 -521.161992288 -521.161992288 Force two-norm initial, final = 0.650453 6.39165e-11 Force max component initial, final = 0.584765 5.33802e-11 Final line search alpha, max atom move = 1 5.33802e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52745 | 0.52745 | 0.52745 | 0.0 | 82.97 Neigh | 0.032968 | 0.032968 | 0.032968 | 0.0 | 5.19 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.0554 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 906806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906806 -521.12658 -521.12658 -36.531792 -352.46731 -239.11665 481.98859 -521.12658 0 906900 -521.12887 -521.12887 -6.6669764 -2.0511895 -16.146399 -1.8033405 -521.12887 0 907000 -521.12887 -521.12887 0.033145687 -0.278344 0.025479001 0.35230206 -521.12887 0 907100 -521.12887 -521.12887 0.29978113 0.26287033 0.18646731 0.45000577 -521.12887 0 907200 -521.12887 -521.12887 -0.17894609 -0.2538029 -0.14915383 -0.13388154 -521.12887 0 907300 -521.12887 -521.12887 -0.00024251726 0.00029745345 0.00012274819 -0.0011477534 -521.12887 0 907400 -521.12887 -521.12887 -1.1726693e-05 -1.1728848e-05 -2.5317652e-05 1.8664206e-06 -521.12887 0 907500 -521.12887 -521.12887 -2.347734e-08 -3.6238577e-08 -2.1704424e-08 -1.2489019e-08 -521.12887 0 907512 -521.12887 -521.12887 3.9259659e-10 1.5303255e-09 -2.9615751e-10 -5.6378183e-11 -521.12887 0 Loop time of 1.09743 on 1 procs for 706 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 = -521.126579314 -521.128873608 -521.128873608 Force two-norm initial, final = 0.525062 1.12729e-11 Force max component initial, final = 0.36065 2.59065e-12 Final line search alpha, max atom move = 1 2.59065e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93396 | 0.93396 | 0.93396 | 0.0 | 85.10 Neigh | 0.044174 | 0.044174 | 0.044174 | 0.0 | 4.03 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 3.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.08286 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 907512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907512 -521.09217 -521.09217 -265.61867 -662.40266 -312.53445 178.08111 -521.09217 0 907600 -521.09338 -521.09338 3.3976633 7.5814272 -1.7220047 4.3335674 -521.09338 0 907700 -521.09338 -521.09338 0.60899964 0.48187022 0.40808673 0.93704196 -521.09338 0 907800 -521.09338 -521.09338 0.0019034207 -0.0007399139 0.0015944896 0.0048556863 -521.09338 0 907900 -521.09338 -521.09338 -2.4532246e-06 -2.5144909e-06 -2.4811868e-06 -2.3639962e-06 -521.09338 0 907993 -521.09338 -521.09338 2.0668202e-09 -5.8243702e-10 1.5388123e-08 -8.6052252e-09 -521.09338 0 Loop time of 0.59494 on 1 procs for 481 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 = -521.092172539 -521.093383689 -521.093383689 Force two-norm initial, final = 0.586726 1.79548e-11 Force max component initial, final = 0.495697 1.15155e-11 Final line search alpha, max atom move = 1 1.15155e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51325 | 0.51325 | 0.51325 | 0.0 | 86.27 Neigh | 0.022279 | 0.022279 | 0.022279 | 0.0 | 3.74 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 2.58 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.04355 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 907993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907993 -521.05765 -521.05765 -388.07663 -783.90741 -356.05776 -24.264733 -521.05765 0 908000 -521.05824 -521.05824 -8.5167833 -53.581754 12.581882 15.449522 -521.05824 0 908100 -521.05828 -521.05828 -0.81653346 -3.177692 0.45326287 0.27482875 -521.05828 0 908200 -521.05828 -521.05828 -0.14648993 -0.16703405 -0.14327125 -0.1291645 -521.05828 0 908234 -521.05828 -521.05828 -0.04082446 -0.028762197 -0.020282774 -0.073428408 -521.05828 0 Loop time of 0.273537 on 1 procs for 241 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 = -521.057653395 -521.058281248 -521.058281248 Force two-norm initial, final = 0.656008 6.50934e-05 Force max component initial, final = 0.58663 5.49409e-05 Final line search alpha, max atom move = 1 5.49409e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2285 | 0.2285 | 0.2285 | 0.0 | 83.54 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 4.75 Comm | 0.008168 | 0.008168 | 0.008168 | 0.0 | 2.99 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.09 Other | | 0.02356 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 908234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908234 -521.02612 -521.02612 -378.26117 -698.61467 -363.77731 -72.391538 -521.02612 0 908300 -521.02646 -521.02646 -1.3752337 -1.2786038 -0.69440645 -2.1526908 -521.02646 0 908400 -521.02646 -521.02646 -1.0873189 -0.76550752 -1.6030736 -0.8933756 -521.02646 0 908500 -521.02646 -521.02646 -1.0907399 -0.45415013 -1.6332308 -1.1848388 -521.02646 0 908600 -521.02646 -521.02646 -5.5141251 -4.8196859 -5.0855386 -6.6371507 -521.02646 0 908700 -521.02646 -521.02646 0.00026912388 -0.016718329 -0.00090383588 0.018429536 -521.02646 0 908800 -521.02646 -521.02646 5.3175543e-05 5.7152374e-05 5.16291e-05 5.0745155e-05 -521.02646 0 908900 -521.02646 -521.02646 1.1462167e-07 9.6511215e-08 1.2439915e-07 1.2295465e-07 -521.02646 0 908933 -521.02646 -521.02646 -1.7517907e-08 -3.5236289e-08 1.2867734e-08 -3.0185166e-08 -521.02646 0 Loop time of 0.74523 on 1 procs for 699 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 = -521.026115792 -521.026455903 -521.026455903 Force two-norm initial, final = 0.598855 6.29531e-11 Force max component initial, final = 0.522779 2.63697e-11 Final line search alpha, max atom move = 1 2.63697e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64884 | 0.64884 | 0.64884 | 0.0 | 87.07 Neigh | 0.010042 | 0.010042 | 0.010042 | 0.0 | 1.35 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 2.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.06458 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 908933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908933 -521.00078 -521.00078 -253.98751 -451.95421 -335.31249 25.304157 -521.00078 0 909000 -521.00098 -521.00098 -4.2161398 -7.0341073 -1.5641199 -4.0501922 -521.00098 0 909100 -521.00098 -521.00098 1.1794427 0.11589333 2.83993 0.58250473 -521.00098 0 909200 -521.00098 -521.00098 0.30492665 0.23927586 0.6069734 0.068530688 -521.00098 0 909300 -521.00098 -521.00098 0.46002171 0.69154659 0.89214433 -0.20362581 -521.00098 0 909400 -521.00098 -521.00098 0.4138518 0.22784292 -0.045332396 1.0590449 -521.00098 0 909500 -521.00098 -521.00098 0.49759493 0.36060598 0.053402822 1.078776 -521.00098 0 909600 -521.00098 -521.00098 0.19390444 0.12089578 0.096216528 0.36460102 -521.00098 0 909700 -521.00098 -521.00098 -0.00098732517 -0.0014819045 -0.00085223215 -0.00062783885 -521.00098 0 909800 -521.00098 -521.00098 -2.6448231e-07 -2.5147038e-06 3.8412213e-06 -2.1199644e-06 -521.00098 0 909900 -521.00098 -521.00098 -1.2697864e-08 -2.3192247e-08 -2.3751676e-08 8.8503302e-09 -521.00098 0 909901 -521.00098 -521.00098 1.71192e-08 1.278381e-08 1.1216483e-08 2.7357307e-08 -521.00098 0 Loop time of 1.10396 on 1 procs for 968 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 = -521.000779973 -521.000978898 -521.000978898 Force two-norm initial, final = 0.426515 2.75966e-11 Force max component initial, final = 0.338182 2.04681e-11 Final line search alpha, max atom move = 1 2.04681e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96388 | 0.96388 | 0.96388 | 0.0 | 87.31 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.36 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 2.71 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.09 Other | | 0.09396 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 909901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909901 -520.98456 -520.98456 -49.495576 -86.688167 -264.43164 202.63308 -520.98456 0 910000 -520.98473 -520.98473 0.59367513 -2.9489346 -6.3264388 11.056399 -520.98473 0 910100 -520.98473 -520.98473 1.0057744 1.723007 0.54227083 0.75204544 -520.98473 0 910200 -520.98473 -520.98473 0.30623329 0.46559447 0.056242712 0.39686268 -520.98473 0 910300 -520.98473 -520.98473 -0.087128373 -0.14516671 -0.057182555 -0.059035849 -520.98473 0 910400 -520.98473 -520.98473 0.18171713 0.15759587 0.091075945 0.29647956 -520.98473 0 910500 -520.98473 -520.98473 0.18163176 0.16082442 0.2452145 0.13885637 -520.98473 0 910600 -520.98473 -520.98473 0.076625826 0.090125242 0.10332838 0.036423854 -520.98473 0 910700 -520.98473 -520.98473 -0.0020298121 -0.0055166874 0.0013453593 -0.0019181082 -520.98473 0 910800 -520.98473 -520.98473 1.305503e-08 -9.4335637e-08 8.4074414e-08 4.9426313e-08 -520.98473 0 910891 -520.98473 -520.98473 -4.7946151e-09 -4.3406452e-09 -7.7025204e-09 -2.3406796e-09 -520.98473 0 Loop time of 1.0764 on 1 procs for 990 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 = -520.984561711 -520.984731411 -520.984731411 Force two-norm initial, final = 0.261577 1.06281e-11 Force max component initial, final = 0.19786 5.76397e-12 Final line search alpha, max atom move = 1 5.76397e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92955 | 0.92955 | 0.92955 | 0.0 | 86.36 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 2.21 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 2.86 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.09 Other | | 0.09106 | | | 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: 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 : 910891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910891 -520.97949 -520.97949 154.5783 300.62155 -164.03722 327.15057 -520.97949 0 910900 -520.97959 -520.97959 -13.969904 -17.448687 -10.529365 -13.93166 -520.97959 0 911000 -520.97966 -520.97966 5.7097531 6.49769 7.0514479 3.5801215 -520.97966 0 911100 -520.97966 -520.97966 0.012034102 -0.86031612 0.23282557 0.66359286 -520.97966 0 911200 -520.97966 -520.97966 0.48467079 0.08139564 0.26439164 1.1082251 -520.97966 0 911300 -520.97966 -520.97966 -0.0048479464 0.12805809 -0.074712217 -0.067889716 -520.97966 0 911400 -520.97966 -520.97966 -2.287651e-06 -7.7080495e-06 -4.6102253e-05 4.694735e-05 -520.97966 0 911500 -520.97966 -520.97966 4.1083493e-07 3.0053878e-06 -4.7642068e-06 2.9913238e-06 -520.97966 0 911600 -520.97966 -520.97966 5.6920241e-08 1.0260385e-07 9.6737685e-08 -2.8580817e-08 -520.97966 0 911644 -520.97966 -520.97966 -1.5522699e-08 -1.1804584e-08 -2.1003086e-08 -1.3760428e-08 -520.97966 0 Loop time of 0.817785 on 1 procs for 753 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 = -520.979490723 -520.979659608 -520.979659608 Force two-norm initial, final = 0.355867 2.21353e-11 Force max component initial, final = 0.244796 1.57187e-11 Final line search alpha, max atom move = 1 1.57187e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70027 | 0.70027 | 0.70027 | 0.0 | 85.63 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 2.73 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 2.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.07062 | | | 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: 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 = 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 : 911644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911644 -520.98646 -520.98646 264.64794 583.74311 -65.777491 275.97819 -520.98646 0 911700 -520.98656 -520.98656 -2.0628995 -2.8723695 -4.5350401 1.2187111 -520.98656 0 911800 -520.98657 -520.98657 -0.70369116 0.33310938 -0.58492785 -1.859255 -520.98657 0 911900 -520.98657 -520.98657 -0.57197519 -0.71589933 -0.26000226 -0.74002398 -520.98657 0 912000 -520.98657 -520.98657 1.0742497 1.1941609 1.0194613 1.0091269 -520.98657 0 912100 -520.98657 -520.98657 0.016479517 0.41641957 0.02989414 -0.39687515 -520.98657 0 912200 -520.98657 -520.98657 0.47336332 0.7382106 0.20712843 0.47475094 -520.98657 0 912300 -520.98657 -520.98657 -0.23462409 0.092013674 -0.43531485 -0.36057108 -520.98657 0 912400 -520.98657 -520.98657 0.00048552068 0.0044485312 -0.0014569181 -0.0015350511 -520.98657 0 912500 -520.98657 -520.98657 7.1564382e-06 2.7438222e-05 1.1774627e-06 -7.1463703e-06 -520.98657 0 912578 -520.98657 -520.98657 1.2230806e-05 3.8981017e-06 1.70603e-05 1.5734017e-05 -520.98657 0 Loop time of 1.00967 on 1 procs for 934 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 = -520.986456261 -520.986566513 -520.986566513 Force two-norm initial, final = 0.486338 1.76237e-08 Force max component initial, final = 0.436832 1.27691e-08 Final line search alpha, max atom move = 1 1.27691e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87174 | 0.87174 | 0.87174 | 0.0 | 86.34 Neigh | 0.020038 | 0.020038 | 0.020038 | 0.0 | 1.98 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.83 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08822 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 912578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912578 -521.00516 -521.00516 248.54455 699.70764 1.3644664 44.561552 -521.00516 0 912600 -521.00529 -521.00529 -20.447631 -22.86985 -27.75698 -10.716062 -521.00529 0 912700 -521.0053 -521.0053 -4.0297561 -0.26486344 -9.0160304 -2.8083746 -521.0053 0 912800 -521.0053 -521.0053 -4.0373467 -0.94952678 -8.2366819 -2.9258313 -521.0053 0 912900 -521.0053 -521.0053 -2.2307873 -1.7663535 -0.37827332 -4.5477352 -521.0053 0 913000 -521.0053 -521.0053 2.5737744 -0.41015612 4.0852389 4.0462403 -521.0053 0 913100 -521.0053 -521.0053 5.3297437e-05 -3.9006369e-05 0.00035950353 -0.00016060486 -521.0053 0 913200 -521.0053 -521.0053 -1.8556984e-06 -1.2949155e-06 -1.409718e-06 -2.8624618e-06 -521.0053 0 913225 -521.0053 -521.0053 9.0825696e-08 4.5082395e-08 -1.1430162e-07 3.4169632e-07 -521.0053 0 Loop time of 0.673525 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.005160279 -521.005300393 -521.005300393 Force two-norm initial, final = 0.526659 2.85039e-10 Force max component initial, final = 0.523658 2.5575e-10 Final line search alpha, max atom move = 1 2.5575e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58992 | 0.58992 | 0.58992 | 0.0 | 87.59 Neigh | 0.0058599 | 0.0058599 | 0.0058599 | 0.0 | 0.87 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05854 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 913225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913225 -521.03461 -521.03461 154.38405 689.54851 32.239769 -258.63614 -521.03461 0 913300 -521.0351 -521.0351 3.3556887 4.5382272 1.8445723 3.6842665 -521.0351 0 913400 -521.0351 -521.0351 -1.0663215 1.2311267 -3.299177 -1.1309143 -521.0351 0 913500 -521.0351 -521.0351 -0.016965698 -0.02840366 -0.018593582 -0.0038998519 -521.0351 0 913600 -521.0351 -521.0351 -2.5669718e-06 -3.0299883e-05 2.6789811e-05 -4.1908434e-06 -521.0351 0 913700 -521.0351 -521.0351 -4.8981481e-08 -1.0059847e-07 1.8346519e-07 -2.2981116e-07 -521.0351 0 913702 -521.0351 -521.0351 -1.5132746e-08 -1.5387238e-08 -8.7344287e-09 -2.1276571e-08 -521.0351 0 Loop time of 0.488819 on 1 procs for 477 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 = -521.034609704 -521.035098333 -521.035098333 Force two-norm initial, final = 0.558168 4.30912e-11 Force max component initial, final = 0.516078 1.59262e-11 Final line search alpha, max atom move = 1 1.59262e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42022 | 0.42022 | 0.42022 | 0.0 | 85.97 Neigh | 0.014087 | 0.014087 | 0.014087 | 0.0 | 2.88 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 2.82 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.04022 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 913702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913702 -521.0739 -521.0739 57.322811 643.45566 47.577454 -519.06468 -521.0739 0 913800 -521.07503 -521.07503 -3.397094 -1.4494905 -3.8164775 -4.9253139 -521.07503 0 913900 -521.07503 -521.07503 -2.317462 -0.95929835 -2.6474655 -3.3456222 -521.07503 0 914000 -521.07503 -521.07503 -2.5401869 -3.434527 -1.0734628 -3.1125709 -521.07503 0 914100 -521.07503 -521.07503 0.17832619 0.049309595 0.19946667 0.2862023 -521.07503 0 914200 -521.07503 -521.07503 0.31456528 1.0422983 -0.26833279 0.16973034 -521.07503 0 914300 -521.07503 -521.07503 0.2440978 0.5094777 0.24188911 -0.019073399 -521.07503 0 914400 -521.07503 -521.07503 0.11515179 0.09739333 0.20872654 0.039335513 -521.07503 0 914500 -521.07503 -521.07503 3.0773716e-05 0.00042752057 0.00023224276 -0.00056744219 -521.07503 0 Loop time of 0.875222 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 = -521.073904739 -521.075028476 -521.075028476 Force two-norm initial, final = 0.632473 5.6999e-07 Force max component initial, final = 0.481571 4.24748e-07 Final line search alpha, max atom move = 1 4.24748e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75148 | 0.75148 | 0.75148 | 0.0 | 85.86 Neigh | 0.02341 | 0.02341 | 0.02341 | 0.0 | 2.67 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 2.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07467 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 914500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914500 -521.12195 -521.12195 -30.26084 563.07784 55.476317 -709.33668 -521.12195 0 914600 -521.12386 -521.12386 6.7674342 10.687936 0.95015544 8.6642113 -521.12386 0 914700 -521.12386 -521.12386 2.6386552 -0.60556134 6.6617316 1.8597954 -521.12386 0 914800 -521.12386 -521.12386 2.7272117 5.9537805 0.38611197 1.8417426 -521.12386 0 914900 -521.12386 -521.12386 -3.439097 -5.0045142 -3.8528548 -1.4599221 -521.12386 0 915000 -521.12386 -521.12386 -0.38478564 -0.7119578 -0.61982551 0.17742639 -521.12386 0 915100 -521.12386 -521.12386 -0.18790893 -0.21926686 -0.29719311 -0.04726682 -521.12386 0 915200 -521.12386 -521.12386 -0.24037821 -0.54914057 -0.25826274 0.086268689 -521.12386 0 915300 -521.12386 -521.12386 -0.00083783867 -0.0013589157 -7.561685e-05 -0.0010789835 -521.12386 0 915400 -521.12386 -521.12386 0.00012566058 0.00034268874 -0.00013352813 0.00016782114 -521.12386 0 915500 -521.12386 -521.12386 -4.7140133e-07 -1.4291562e-05 5.6146423e-06 7.262716e-06 -521.12386 0 915600 -521.12386 -521.12386 -3.5625072e-09 -4.1815423e-09 -8.1330698e-09 1.6270904e-09 -521.12386 0 915643 -521.12386 -521.12386 -4.4502306e-09 -7.9432293e-09 -1.846504e-09 -3.5609584e-09 -521.12386 0 Loop time of 1.33388 on 1 procs for 1143 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 = -521.121953589 -521.123864477 -521.123864477 Force two-norm initial, final = 0.699092 7.57213e-12 Force max component initial, final = 0.530838 5.94265e-12 Final line search alpha, max atom move = 1 5.94265e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 84.92 Neigh | 0.031139 | 0.031139 | 0.031139 | 0.0 | 2.33 Comm | 0.035615 | 0.035615 | 0.035615 | 0.0 | 2.67 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.09 Other | | 0.133 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 915643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915643 -521.17646 -521.17646 -147.60471 381.52944 42.858132 -867.2017 -521.17646 0 915700 -521.17928 -521.17928 -2.7291286 -6.3645296 1.3613387 -3.1841947 -521.17928 0 915800 -521.17933 -521.17933 -1.6280068 -0.070626017 -4.4761832 -0.33721116 -521.17933 0 915900 -521.17933 -521.17933 -0.20095175 -0.33819869 -0.16668844 -0.097968105 -521.17933 0 916000 -521.17933 -521.17933 0.095165197 1.6984307 -2.2529263 0.83999122 -521.17933 0 916076 -521.17933 -521.17933 -0.0011258787 -0.0011596882 -0.001157325 -0.0010606229 -521.17933 0 Loop time of 0.48659 on 1 procs for 433 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 = -521.176455152 -521.179331226 -521.179331226 Force two-norm initial, final = 0.739323 2.47966e-06 Force max component initial, final = 0.648903 8.67501e-07 Final line search alpha, max atom move = 1 8.67501e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4051 | 0.4051 | 0.4051 | 0.0 | 83.25 Neigh | 0.025723 | 0.025723 | 0.025723 | 0.0 | 5.29 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 2.90 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.04116 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 916076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916076 -521.23395 -521.23395 -305.34023 105.96734 6.7743952 -1028.7624 -521.23395 0 916100 -521.23771 -521.23771 53.997823 46.941326 67.82321 47.228933 -521.23771 0 916200 -521.23803 -521.23803 -21.874249 -26.478082 -25.153433 -13.991233 -521.23803 0 916300 -521.23803 -521.23803 0.098145766 0.38069673 -0.030051482 -0.056207949 -521.23803 0 916400 -521.23803 -521.23803 -0.56760565 -0.61364502 -0.42388259 -0.66528933 -521.23803 0 916451 -521.23803 -521.23803 0.0038486195 0.0029428289 0.0030202665 0.0055827632 -521.23803 0 Loop time of 0.431376 on 1 procs for 375 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 = -521.23395339 -521.238032557 -521.238032557 Force two-norm initial, final = 0.812719 5.38371e-06 Force max component initial, final = 0.769673 4.17725e-06 Final line search alpha, max atom move = 1 4.17725e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33988 | 0.33988 | 0.33988 | 0.0 | 78.79 Neigh | 0.044108 | 0.044108 | 0.044108 | 0.0 | 10.22 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.07 Other | | 0.03335 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 916451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916451 -521.29099 -521.29099 -469.99785 -171.03338 -43.867741 -1195.0924 -521.29099 0 916500 -521.29619 -521.29619 -13.959254 -11.965729 -13.819147 -16.092885 -521.29619 0 916600 -521.29639 -521.29639 12.657381 20.831735 4.6765809 12.463827 -521.29639 0 916700 -521.29639 -521.29639 -4.9150177 -7.3528489 -4.0527223 -3.3394819 -521.29639 0 916800 -521.29639 -521.29639 -3.1328262 -3.2764589 -4.8054539 -1.3165659 -521.29639 0 916900 -521.2964 -521.2964 -0.4957696 -0.61885766 0.040680351 -0.90913148 -521.2964 0 917000 -521.2964 -521.2964 -0.2105744 -0.33017124 0.22936659 -0.53091855 -521.2964 0 917100 -521.2964 -521.2964 -0.073747854 -0.053099329 -0.15533401 -0.012810226 -521.2964 0 917200 -521.2964 -521.2964 0.019652986 0.053003104 -0.010270243 0.016226096 -521.2964 0 917300 -521.2964 -521.2964 0.00072314261 0.00080368425 0.00066466233 0.00070108126 -521.2964 0 917400 -521.2964 -521.2964 -9.192871e-07 -9.7645447e-07 -1.5454863e-06 -2.3592054e-07 -521.2964 0 917423 -521.2964 -521.2964 -3.4480217e-08 -2.2319755e-08 -5.5186158e-08 -2.5934738e-08 -521.2964 0 Loop time of 1.47081 on 1 procs for 972 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 = -521.290988659 -521.296395684 -521.296395684 Force two-norm initial, final = 0.947452 5.41289e-11 Force max component initial, final = 0.893926 4.12666e-11 Final line search alpha, max atom move = 1 4.12666e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 87.17 Neigh | 0.047053 | 0.047053 | 0.047053 | 0.0 | 3.20 Comm | 0.047927 | 0.047927 | 0.047927 | 0.0 | 3.26 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.09253 | | | 6.29 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 = 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 : 917423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917423 -521.34498 -521.34498 -586.86955 -328.54328 -96.966298 -1335.0991 -521.34498 0 917500 -521.35143 -521.35143 16.394248 -10.156528 13.503171 45.836101 -521.35143 0 917600 -521.35149 -521.35149 -3.4506902 -0.49491194 -6.5445397 -3.3126188 -521.35149 0 917700 -521.35149 -521.35149 2.2395371 2.6641856 2.7201615 1.3342644 -521.35149 0 917800 -521.35149 -521.35149 0.097701783 0.11394705 0.099225637 0.079932662 -521.35149 0 917900 -521.35149 -521.35149 -7.8548326e-08 9.8338269e-07 -3.1910562e-06 1.9720285e-06 -521.35149 0 917982 -521.35149 -521.35149 1.2777605e-06 1.1818831e-06 5.7226794e-07 2.0791306e-06 -521.35149 0 Loop time of 0.82664 on 1 procs for 559 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 = -521.344982475 -521.3514931 -521.3514931 Force two-norm initial, final = 1.07592 1.84365e-09 Force max component initial, final = 0.998388 1.5549e-09 Final line search alpha, max atom move = 1 1.5549e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65116 | 0.65116 | 0.65116 | 0.0 | 78.77 Neigh | 0.081572 | 0.081572 | 0.081572 | 0.0 | 9.87 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 2.76 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.0704 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 917982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917982 -521.39471 -521.39471 -617.21282 -289.17472 -135.84336 -1426.6204 -521.39471 0 918000 -521.40051 -521.40051 176.3847 112.15638 239.48029 177.51744 -521.40051 0 918100 -521.40174 -521.40174 2.8457814 4.2910422 3.3407327 0.90556931 -521.40174 0 918200 -521.40174 -521.40174 1.2200529 0.32961836 1.613832 1.7167082 -521.40174 0 918300 -521.40174 -521.40174 1.4846357 0.83352369 1.1383393 2.4820443 -521.40174 0 918400 -521.40175 -521.40175 -0.43276977 1.7769827 -2.8741397 -0.20115234 -521.40175 0 918500 -521.40175 -521.40175 -0.090602082 0.12516183 -0.33592383 -0.061044244 -521.40175 0 918600 -521.40175 -521.40175 0.00018088185 0.00016143281 0.00017640315 0.00020480957 -521.40175 0 918700 -521.40175 -521.40175 1.8014812e-07 1.8229027e-07 1.3932663e-07 2.1882747e-07 -521.40175 0 918722 -521.40175 -521.40175 1.9461953e-08 1.997708e-08 2.3152636e-08 1.5256144e-08 -521.40175 0 Loop time of 0.878915 on 1 procs for 740 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 = -521.394705728 -521.401746122 -521.401746122 Force two-norm initial, final = 1.13712 2.77122e-11 Force max component initial, final = 1.0665 1.73019e-11 Final line search alpha, max atom move = 1 1.73019e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74039 | 0.74039 | 0.74039 | 0.0 | 84.24 Neigh | 0.036613 | 0.036613 | 0.036613 | 0.0 | 4.17 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07531 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 918722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918722 -521.44081 -521.44081 -641.37922 -231.337 -158.31303 -1534.4876 -521.44081 0 918800 -521.44781 -521.44781 154.17097 53.670858 182.95802 225.88404 -521.44781 0 918900 -521.44811 -521.44811 14.346969 1.8738256 20.485243 20.681838 -521.44811 0 919000 -521.44812 -521.44812 -0.46831151 -3.2606521 3.6068112 -1.7510936 -521.44812 0 919100 -521.44812 -521.44812 2.2240624 1.8932916 2.4735438 2.3053519 -521.44812 0 919200 -521.44812 -521.44812 -0.4219734 0.044003439 -0.78263379 -0.52728984 -521.44812 0 919300 -521.44812 -521.44812 -0.35221823 -0.39429861 -0.41718941 -0.24516666 -521.44812 0 919400 -521.44812 -521.44812 -0.15371297 -0.0097644448 -0.19785736 -0.25351711 -521.44812 0 919500 -521.44812 -521.44812 -0.0015429712 -0.0067706448 -0.001116228 0.0032579591 -521.44812 0 919600 -521.44812 -521.44812 -3.6143321e-08 4.764055e-07 -1.3874224e-07 -4.4609323e-07 -521.44812 0 919697 -521.44812 -521.44812 6.7058539e-09 4.1231831e-09 8.3055771e-09 7.6888014e-09 -521.44812 0 Loop time of 1.23565 on 1 procs for 975 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 = -521.440810096 -521.448123739 -521.448123739 Force two-norm initial, final = 1.20559 9.73548e-12 Force max component initial, final = 1.14677 6.20449e-12 Final line search alpha, max atom move = 1 6.20449e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 82.65 Neigh | 0.073574 | 0.073574 | 0.073574 | 0.0 | 5.95 Comm | 0.03642 | 0.03642 | 0.03642 | 0.0 | 2.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.09 Other | | 0.1031 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 136 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 : 919697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919697 -521.48733 -521.48733 -818.54185 -542.19683 -172.42275 -1741.006 -521.48733 0 919700 -521.4877 -521.4877 503.0778 382.43319 238.97518 887.82501 -521.4877 0 919800 -521.49505 -521.49505 -45.07335 -49.997354 44.653147 -129.87584 -521.49505 0 919900 -521.49534 -521.49534 -8.4714512 -25.65296 -0.66787162 0.90647844 -521.49534 0 920000 -521.49535 -521.49535 0.33577826 -1.3986816 -0.28198555 2.6880019 -521.49535 0 920100 -521.49535 -521.49535 -0.40400031 -0.94315473 -0.88576463 0.61691843 -521.49535 0 920200 -521.49535 -521.49535 -0.85142652 -0.78040311 -1.1440256 -0.62985088 -521.49535 0 920300 -521.49535 -521.49535 -0.074056078 -0.2546256 0.084325462 -0.051868095 -521.49535 0 920400 -521.49535 -521.49535 -1.1675853 -1.306749 -1.1365828 -1.0594242 -521.49535 0 920500 -521.49535 -521.49535 0.0012138167 0.011754302 -0.0017267459 -0.0063861062 -521.49535 0 920600 -521.49535 -521.49535 0.0014553185 0.0014369428 0.0028372768 9.1735791e-05 -521.49535 0 920700 -521.49535 -521.49535 4.3195813e-07 7.2851919e-07 3.913459e-07 1.7600929e-07 -521.49535 0 920800 -521.49535 -521.49535 3.0873791e-07 3.6246698e-07 2.6183625e-07 3.0191051e-07 -521.49535 0 920827 -521.49535 -521.49535 -8.5975441e-09 -2.9226567e-08 9.8684794e-09 -6.4345451e-09 -521.49535 0 Loop time of 1.64309 on 1 procs for 1130 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 = -521.487329077 -521.495353536 -521.495353536 Force two-norm initial, final = 1.4019 3.49844e-11 Force max component initial, final = 1.30066 2.18255e-11 Final line search alpha, max atom move = 1 2.18255e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 78.46 Neigh | 0.1451 | 0.1451 | 0.1451 | 0.0 | 8.83 Comm | 0.04326 | 0.04326 | 0.04326 | 0.0 | 2.63 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.07 Other | | 0.1641 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 193 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 : 920827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920827 -521.54121 -521.54121 -1097.0007 -1209.4193 -165.52286 -1916.0599 -521.54121 0 920900 -521.54935 -521.54935 -117.58977 -69.41924 -106.5463 -176.80376 -521.54935 0 921000 -521.54951 -521.54951 -1.5451325 10.563308 2.0445663 -17.243272 -521.54951 0 921100 -521.54951 -521.54951 -0.056318161 0.29448809 -0.42372909 -0.03971349 -521.54951 0 921200 -521.54951 -521.54951 0.062711385 -0.038256046 0.22389106 0.0024991449 -521.54951 0 921300 -521.54951 -521.54951 0.22812321 0.23474734 0.20619949 0.24342281 -521.54951 0 921400 -521.54951 -521.54951 0.052442077 0.036281668 0.051112527 0.069932035 -521.54951 0 921500 -521.54951 -521.54951 0.031167367 0.022219487 0.099903727 -0.028621114 -521.54951 0 921600 -521.54951 -521.54951 -0.0023260807 0.0027046538 -0.059619338 0.049936442 -521.54951 0 921700 -521.54951 -521.54951 -0.00021289476 -0.0001762649 -0.0002658962 -0.00019652316 -521.54951 0 921800 -521.54951 -521.54951 -6.7718969e-06 -7.4379366e-05 4.0155678e-05 1.3907997e-05 -521.54951 0 921900 -521.54951 -521.54951 6.0318602e-08 1.0084302e-07 7.66283e-09 7.2449957e-08 -521.54951 0 922000 -521.54951 -521.54951 -6.7982064e-08 2.7712835e-08 -2.0643167e-07 -2.5227361e-08 -521.54951 0 922047 -521.54951 -521.54951 -4.0095114e-10 2.678315e-10 2.6143815e-10 -1.7321231e-09 -521.54951 0 Loop time of 1.67265 on 1 procs for 1220 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 = -521.5412143 -521.549513308 -521.549513308 Force two-norm initial, final = 1.72294 3.96486e-12 Force max component initial, final = 1.43085 1.29356e-12 Final line search alpha, max atom move = 1 1.29356e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 83.87 Neigh | 0.053419 | 0.053419 | 0.053419 | 0.0 | 3.19 Comm | 0.041671 | 0.041671 | 0.041671 | 0.0 | 2.49 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.07 Other | | 0.1732 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 922047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922047 -521.60269 -521.60269 -1106.2958 -1537.7026 -91.407502 -1689.7774 -521.60269 0 922100 -521.60834 -521.60834 125.01398 115.91549 110.77922 148.34723 -521.60834 0 922200 -521.60844 -521.60844 -2.7009486 -15.946524 11.651256 -3.8075779 -521.60844 0 922300 -521.60845 -521.60845 18.144135 28.090962 13.327469 13.013974 -521.60845 0 922400 -521.60845 -521.60845 0.00035506862 -0.0072648 0.004149389 0.0041806168 -521.60845 0 922491 -521.60845 -521.60845 0.00018393182 8.0512649e-05 0.00029112438 0.00018015844 -521.60845 0 Loop time of 0.54034 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.602692401 -521.608448326 -521.608448326 Force two-norm initial, final = 1.72531 2.62615e-07 Force max component initial, final = 1.26125 2.17147e-07 Final line search alpha, max atom move = 1 2.17147e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4361 | 0.4361 | 0.4361 | 0.0 | 80.71 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 8.08 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.03 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.04368 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 922491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922491 -521.65482 -521.65482 -629.25122 -1033.877 72.667578 -926.54423 -521.65482 0 922500 -521.65587 -521.65587 -439.3582 -550.53872 -349.45881 -418.07706 -521.65587 0 922600 -521.65655 -521.65655 22.897216 11.750486 34.746054 22.19511 -521.65655 0 922700 -521.65658 -521.65658 -0.55439539 1.5904079 0.24087329 -3.4944674 -521.65658 0 922800 -521.65658 -521.65658 -0.079663787 -0.035268155 -0.12493388 -0.078789332 -521.65658 0 922900 -521.65658 -521.65658 9.0017596e-06 -0.00072899861 0.0010609226 -0.00030491866 -521.65658 0 922950 -521.65658 -521.65658 1.0204219e-05 1.2002046e-05 1.0351745e-05 8.2588645e-06 -521.65658 0 Loop time of 0.643141 on 1 procs for 459 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 = -521.654819377 -521.656578789 -521.656578789 Force two-norm initial, final = 1.04694 1.34546e-08 Force max component initial, final = 0.771359 8.95439e-09 Final line search alpha, max atom move = 1 8.95439e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54675 | 0.54675 | 0.54675 | 0.0 | 85.01 Neigh | 0.028204 | 0.028204 | 0.028204 | 0.0 | 4.39 Comm | 0.017072 | 0.017072 | 0.017072 | 0.0 | 2.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.05051 | | | 7.85 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: 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 = 51 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 : 922950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922950 -521.67662 -521.67662 57.396383 -138.93672 281.70059 29.425282 -521.67662 0 923000 -521.67682 -521.67682 -32.469189 -22.710028 -19.575139 -55.122399 -521.67682 0 923100 -521.67683 -521.67683 -0.27459981 -1.1856884 0.92856903 -0.56668006 -521.67683 0 923200 -521.67684 -521.67684 0.0012550424 0.0007462736 0.0012198199 0.0017990338 -521.67684 0 923300 -521.67684 -521.67684 1.6593845e-05 -1.9906669e-05 5.846342e-05 1.1224785e-05 -521.67684 0 923394 -521.67684 -521.67684 1.320546e-08 1.7434868e-08 1.9355259e-08 2.8262527e-09 -521.67684 0 Loop time of 0.545322 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.676617472 -521.676835472 -521.676835472 Force two-norm initial, final = 0.240911 3.98784e-11 Force max component initial, final = 0.210128 1.44365e-11 Final line search alpha, max atom move = 1 1.44365e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45991 | 0.45991 | 0.45991 | 0.0 | 84.34 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 3.96 Comm | 0.015894 | 0.015894 | 0.015894 | 0.0 | 2.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04732 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 923394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923394 -521.66266 -521.66266 578.53964 491.94546 439.5422 804.13127 -521.66266 0 923400 -521.66346 -521.66346 -466.66383 -747.37886 -871.01923 218.40661 -521.66346 0 923500 -521.66394 -521.66394 -5.1103895 -4.2694361 -8.2740418 -2.7876908 -521.66394 0 923600 -521.66394 -521.66394 -2.987116 1.22353 -4.2523364 -5.9325416 -521.66394 0 923700 -521.66394 -521.66394 -4.0459445 -0.30032565 -7.5611879 -4.2763201 -521.66394 0 923800 -521.66394 -521.66394 -0.17051606 -0.69368533 -0.22243273 0.40456989 -521.66394 0 923900 -521.66394 -521.66394 0.016426019 -0.0013951937 0.015544257 0.035128993 -521.66394 0 923976 -521.66394 -521.66394 9.4873909e-06 -8.5829594e-06 3.6011134e-05 1.0339984e-06 -521.66394 0 Loop time of 1.44111 on 1 procs for 582 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 = -521.662657327 -521.663943453 -521.663943453 Force two-norm initial, final = 0.788248 3.2065e-08 Force max component initial, final = 0.599832 2.68663e-08 Final line search alpha, max atom move = 1 2.68663e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 83.03 Neigh | 0.061808 | 0.061808 | 0.061808 | 0.0 | 4.29 Comm | 0.036974 | 0.036974 | 0.036974 | 0.0 | 2.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.04 Other | | 0.145 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 923976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923976 -521.62104 -521.62104 816.45247 684.98618 485.76545 1278.6058 -521.62104 0 924000 -521.62369 -521.62369 63.503605 41.951645 33.550966 115.0082 -521.62369 0 924100 -521.62396 -521.62396 -5.3936993 2.1939454 -7.7093457 -10.665698 -521.62396 0 924200 -521.62396 -521.62396 -0.94121044 -0.74017745 -1.2053071 -0.87814678 -521.62396 0 924300 -521.62396 -521.62396 -0.33807735 -0.090729559 -0.50695335 -0.41654914 -521.62396 0 924400 -521.62396 -521.62396 0.00038214548 0.0004177471 0.0017597443 -0.001031055 -521.62396 0 924500 -521.62396 -521.62396 1.2117909e-05 1.2352758e-05 1.1899489e-05 1.2101482e-05 -521.62396 0 924579 -521.62396 -521.62396 -4.7142978e-09 -7.7922206e-09 -7.9711304e-09 1.6204576e-09 -521.62396 0 Loop time of 1.50071 on 1 procs for 603 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.621043398 -521.623960177 -521.623960177 Force two-norm initial, final = 1.15943 9.75331e-12 Force max component initial, final = 0.953934 5.94879e-12 Final line search alpha, max atom move = 1 5.94879e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 84.87 Neigh | 0.10234 | 0.10234 | 0.10234 | 0.0 | 6.82 Comm | 0.044084 | 0.044084 | 0.044084 | 0.0 | 2.94 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.07983 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924579 -521.56383 -521.56383 869.37514 655.46734 450.1611 1502.497 -521.56383 0 924600 -521.56729 -521.56729 237.92719 269.22921 279.84508 164.70727 -521.56729 0 924700 -521.56776 -521.56776 -27.455447 -19.112317 -29.532161 -33.721863 -521.56776 0 924800 -521.56777 -521.56777 -2.0740283 -3.976411 0.0080134875 -2.2536873 -521.56777 0 924900 -521.56777 -521.56777 -1.8891922 -1.9454396 -2.806063 -0.91607398 -521.56777 0 925000 -521.56777 -521.56777 0.49531634 0.48471063 0.57919539 0.42204302 -521.56777 0 925100 -521.56777 -521.56777 -0.026214997 -0.020414823 -0.012841811 -0.045388356 -521.56777 0 925200 -521.56777 -521.56777 -0.00058892054 0.00082850324 -0.00023249209 -0.0023627728 -521.56777 0 925300 -521.56777 -521.56777 -3.5710849e-05 -3.6271848e-05 -3.3158565e-05 -3.7702133e-05 -521.56777 0 925400 -521.56777 -521.56777 2.1064459e-07 -3.1188861e-08 4.7429301e-07 1.8882963e-07 -521.56777 0 925419 -521.56777 -521.56777 -1.6637531e-08 -2.3820113e-08 -6.832381e-09 -1.9260099e-08 -521.56777 0 Loop time of 1.54631 on 1 procs for 840 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 = -521.563826796 -521.56776977 -521.56776977 Force two-norm initial, final = 1.28901 2.59781e-11 Force max component initial, final = 1.12128 1.77819e-11 Final line search alpha, max atom move = 1 1.77819e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 81.34 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 7.46 Comm | 0.05733 | 0.05733 | 0.05733 | 0.0 | 3.71 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.1149 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 925419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925419 -521.50247 -521.50247 858.36697 616.944 408.38706 1549.7699 -521.50247 0 925500 -521.50664 -521.50664 7.1862727 31.852308 -12.174871 1.8813802 -521.50664 0 925600 -521.50666 -521.50666 -0.044099818 -0.434158 -0.43858461 0.74044316 -521.50666 0 925700 -521.50666 -521.50666 0.41645361 0.57862366 0.41757346 0.25316371 -521.50666 0 925800 -521.50666 -521.50666 0.36505068 0.28237065 0.067176398 0.745605 -521.50666 0 925900 -521.50666 -521.50666 0.019086645 0.023322225 0.012241161 0.02169655 -521.50666 0 926000 -521.50666 -521.50666 0.016435859 0.018930407 0.029804272 0.00057289745 -521.50666 0 926046 -521.50666 -521.50666 0.09674302 0.17493906 0.12950093 -0.014210927 -521.50666 0 Loop time of 0.944685 on 1 procs for 627 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 = -521.502472933 -521.506660835 -521.506660835 Force two-norm initial, final = 1.30158 0.000173552 Force max component initial, final = 1.15692 0.000130636 Final line search alpha, max atom move = 1 0.000130636 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80732 | 0.80732 | 0.80732 | 0.0 | 85.46 Neigh | 0.042932 | 0.042932 | 0.042932 | 0.0 | 4.54 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 2.26 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.06 Other | | 0.07233 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 926046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926046 -521.44604 -521.44604 803.06867 601.17652 381.05131 1426.9782 -521.44604 0 926100 -521.44952 -521.44952 176.07187 201.95156 257.69385 68.570213 -521.44952 0 926200 -521.44964 -521.44964 -3.7956043 -8.6025904 -10.235907 7.4516844 -521.44964 0 926300 -521.44964 -521.44964 0.18380957 0.050506562 -0.33861502 0.83953715 -521.44964 0 926400 -521.44964 -521.44964 -0.0074860089 -0.022482192 -0.0035067396 0.0035309045 -521.44964 0 926500 -521.44964 -521.44964 -0.12884433 -0.11070485 -0.19710176 -0.078726391 -521.44964 0 926528 -521.44964 -521.44964 -0.0068426189 -0.0007073073 -0.010455471 -0.0093650788 -521.44964 0 Loop time of 0.76224 on 1 procs for 482 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 = -521.446040383 -521.449641643 -521.449641643 Force two-norm initial, final = 1.20767 2.53668e-05 Force max component initial, final = 1.06562 7.89275e-06 Final line search alpha, max atom move = 1 7.89275e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63697 | 0.63697 | 0.63697 | 0.0 | 83.57 Neigh | 0.053818 | 0.053818 | 0.053818 | 0.0 | 7.06 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 3.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.04536 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926528 -521.39878 -521.39878 655.91075 510.51909 333.69641 1123.5167 -521.39878 0 926600 -521.40107 -521.40107 -16.972407 -24.347007 0.95330417 -27.523519 -521.40107 0 926700 -521.4011 -521.4011 1.1359801 1.0339981 0.98776639 1.3861758 -521.4011 0 926800 -521.4011 -521.4011 -0.00090413997 -0.11162836 0.17109802 -0.062182081 -521.4011 0 926900 -521.4011 -521.4011 -0.0032178768 -0.0029579056 -0.0028067455 -0.0038889793 -521.4011 0 927000 -521.4011 -521.4011 -7.7067317e-07 -1.4095256e-06 -2.1079591e-07 -6.91698e-07 -521.4011 0 927096 -521.4011 -521.4011 -2.9242749e-08 -2.8148058e-08 -2.4231191e-09 -5.7157071e-08 -521.4011 0 Loop time of 0.72622 on 1 procs for 568 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 = -521.398782224 -521.40110328 -521.40110328 Force two-norm initial, final = 0.967944 4.79001e-11 Force max component initial, final = 0.839277 4.26961e-11 Final line search alpha, max atom move = 1 4.26961e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6122 | 0.6122 | 0.6122 | 0.0 | 84.30 Neigh | 0.037114 | 0.037114 | 0.037114 | 0.0 | 5.11 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 2.74 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.05636 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 927096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927096 -521.35979 -521.35979 426.96694 304.6007 257.67806 718.62207 -521.35979 0 927100 -521.35987 -521.35987 -101.60616 -251.35166 -322.64137 269.17455 -521.35987 0 927200 -521.36079 -521.36079 -8.4518155 -10.881206 -9.5782058 -4.8960347 -521.36079 0 927300 -521.3608 -521.3608 -0.30004638 -0.10857893 -0.55885845 -0.23270177 -521.3608 0 927400 -521.3608 -521.3608 0.003634732 0.0028721295 0.0037953028 0.0042367637 -521.3608 0 927500 -521.3608 -521.3608 1.6337665e-08 9.6140834e-08 -2.6083736e-07 2.1370952e-07 -521.3608 0 927580 -521.3608 -521.3608 8.1304015e-09 8.6604279e-09 8.4974297e-09 7.233347e-09 -521.3608 0 Loop time of 0.575916 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.359788708 -521.36079919 -521.36079919 Force two-norm initial, final = 0.622742 1.12946e-11 Force max component initial, final = 0.536962 6.47219e-12 Final line search alpha, max atom move = 1 6.47219e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47331 | 0.47331 | 0.47331 | 0.0 | 82.18 Neigh | 0.036508 | 0.036508 | 0.036508 | 0.0 | 6.34 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 3.03 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04805 | | | 8.34 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 = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927580 -521.32631 -521.32631 190.49539 50.378588 179.12971 341.97788 -521.32631 0 927600 -521.3265 -521.3265 28.164742 -16.430387 100.78242 0.14219509 -521.3265 0 927700 -521.32655 -521.32655 16.479151 19.659847 19.730102 10.047504 -521.32655 0 927800 -521.32655 -521.32655 1.6370099 2.2555122 0.44861765 2.2069 -521.32655 0 927900 -521.32655 -521.32655 0.98419596 1.8134926 -0.34502267 1.484118 -521.32655 0 928000 -521.32655 -521.32655 -0.15786042 -0.15541302 -0.1738898 -0.14427843 -521.32655 0 928100 -521.32655 -521.32655 1.8875269e-05 1.7066681e-05 2.2660702e-05 1.6898424e-05 -521.32655 0 928200 -521.32655 -521.32655 -2.2183747e-07 -2.0881897e-07 -1.636981e-07 -2.9299534e-07 -521.32655 0 928286 -521.32655 -521.32655 1.2699488e-07 1.6202727e-07 1.0125647e-07 1.1770089e-07 -521.32655 0 Loop time of 0.853206 on 1 procs for 706 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 = -521.326307039 -521.326547926 -521.326547926 Force two-norm initial, final = 0.294997 1.6791e-10 Force max component initial, final = 0.255575 1.21103e-10 Final line search alpha, max atom move = 1 1.21103e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70388 | 0.70388 | 0.70388 | 0.0 | 82.50 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 5.96 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07293 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 928286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928286 -521.29734 -521.29734 22.668246 -146.18166 117.33837 96.848029 -521.29734 0 928300 -521.29736 -521.29736 4.6643732 14.707235 -6.7832396 6.0691239 -521.29736 0 928400 -521.29736 -521.29736 3.9343941 3.1656621 4.3916783 4.2458418 -521.29736 0 928500 -521.29736 -521.29736 0.02793961 0.035073784 0.010255901 0.038489146 -521.29736 0 928574 -521.29736 -521.29736 -0.010460601 -0.010703685 -0.0091665247 -0.011511595 -521.29736 0 Loop time of 0.311685 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.297340371 -521.297361107 -521.297361107 Force two-norm initial, final = 0.15828 1.36302e-05 Force max component initial, final = 0.109257 8.60361e-06 Final line search alpha, max atom move = 1 8.60361e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27103 | 0.27103 | 0.27103 | 0.0 | 86.96 Neigh | 0.004607 | 0.004607 | 0.004607 | 0.0 | 1.48 Comm | 0.0086451 | 0.0086451 | 0.0086451 | 0.0 | 2.77 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.08 Other | | 0.02708 | | | 8.69 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: 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 = 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 : 928574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928574 -521.2747 -521.2747 -26.988031 -195.65792 80.762854 33.930975 -521.2747 0 928600 -521.27477 -521.27477 0.41232151 0.20817489 -0.35423985 1.3830295 -521.27477 0 928700 -521.27478 -521.27478 0.2988546 0.33851465 0.29894267 0.25910648 -521.27478 0 928800 -521.27478 -521.27478 0.58879885 0.72578168 1.1485337 -0.10791881 -521.27478 0 928900 -521.27478 -521.27478 0.301089 0.067719723 0.18581466 0.64973261 -521.27478 0 928960 -521.27478 -521.27478 0.17134872 0.1640236 0.17450146 0.17552109 -521.27478 0 Loop time of 0.517478 on 1 procs for 386 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 = -521.274702275 -521.274775533 -521.274775533 Force two-norm initial, final = 0.16464 0.000247996 Force max component initial, final = 0.146237 0.000131182 Final line search alpha, max atom move = 1 0.000131182 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44417 | 0.44417 | 0.44417 | 0.0 | 85.83 Neigh | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 0.78 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 2.41 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.05633 | | | 10.89 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 = 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 : 928960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928960 -521.26191 -521.26191 28.313994 -93.089949 66.240768 111.79116 -521.26191 0 929000 -521.26208 -521.26208 8.1151709 19.548765 17.500329 -12.703581 -521.26208 0 929100 -521.26209 -521.26209 -2.4109451 -1.3141129 -2.7530061 -3.1657162 -521.26209 0 929200 -521.26209 -521.26209 -0.1694196 -0.27793137 -0.25824849 0.027921056 -521.26209 0 929300 -521.26209 -521.26209 -0.16772175 0.0051902787 -0.28378946 -0.22456606 -521.26209 0 929400 -521.26209 -521.26209 -2.1839696e-05 -5.0438298e-05 2.3644174e-05 -3.8724963e-05 -521.26209 0 929500 -521.26209 -521.26209 4.4591408e-07 1.3357794e-06 5.7064928e-07 -5.6868645e-07 -521.26209 0 929562 -521.26209 -521.26209 -3.0611515e-08 -1.216181e-08 -2.7695244e-09 -7.690321e-08 -521.26209 0 Loop time of 0.759465 on 1 procs for 602 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 = -521.26190679 -521.262087019 -521.262087019 Force two-norm initial, final = 0.13451 5.8416e-11 Force max component initial, final = 0.0835521 5.74751e-11 Final line search alpha, max atom move = 1 5.74751e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63329 | 0.63329 | 0.63329 | 0.0 | 83.39 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.13 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 2.60 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.08954 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 929562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929562 -521.26143 -521.26143 117.85925 69.072898 69.49164 215.01321 -521.26143 0 929600 -521.26171 -521.26171 10.889835 10.41334 14.494495 7.7616715 -521.26171 0 929700 -521.26171 -521.26171 -0.31466521 -0.28104793 -1.026507 0.36355931 -521.26171 0 929800 -521.26171 -521.26171 -0.34502662 -1.1158209 0.050151665 0.030589371 -521.26171 0 929900 -521.26171 -521.26171 -0.08119037 0.18999733 -0.097484356 -0.33608409 -521.26171 0 930000 -521.26171 -521.26171 -0.25172254 -0.16190906 -0.31616261 -0.27709595 -521.26171 0 930001 -521.26171 -521.26171 0.028361125 0.13251324 -0.024301315 -0.023128546 -521.26171 0 Loop time of 0.583657 on 1 procs for 439 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 = -521.261432349 -521.261709217 -521.261709217 Force two-norm initial, final = 0.193394 0.000121554 Force max component initial, final = 0.160697 9.90409e-05 Final line search alpha, max atom move = 1 9.90409e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50398 | 0.50398 | 0.50398 | 0.0 | 86.35 Neigh | 0.01974 | 0.01974 | 0.01974 | 0.0 | 3.38 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 2.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.08 Other | | 0.04434 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 930001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930001 -521.27222 -521.27222 150.83426 154.71969 71.381687 226.40141 -521.27222 0 930100 -521.27259 -521.27259 -0.58743761 -0.59467963 -0.52175942 -0.64587379 -521.27259 0 930200 -521.27259 -521.27259 0.042436442 0.10439022 -0.0058193357 0.028738437 -521.27259 0 930300 -521.27259 -521.27259 0.10384626 0.10878311 0.11624572 0.08650995 -521.27259 0 930400 -521.27259 -521.27259 0.021274533 0.013374088 0.028818524 0.021630988 -521.27259 0 930500 -521.27259 -521.27259 -1.4631892e-05 1.7162976e-05 -3.2894901e-05 -2.8163751e-05 -521.27259 0 930600 -521.27259 -521.27259 -6.9374095e-08 -1.2484658e-07 -8.732034e-08 4.0446398e-09 -521.27259 0 930699 -521.27259 -521.27259 3.3955246e-09 -2.5227999e-09 1.5925643e-08 -3.2162692e-09 -521.27259 0 Loop time of 0.870453 on 1 procs for 698 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 = -521.27221918 -521.272586367 -521.272586367 Force two-norm initial, final = 0.230289 2.53858e-11 Force max component initial, final = 0.16921 1.1903e-11 Final line search alpha, max atom move = 1 1.1903e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74471 | 0.74471 | 0.74471 | 0.0 | 85.55 Neigh | 0.012192 | 0.012192 | 0.012192 | 0.0 | 1.40 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 2.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.08906 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930699 -521.28927 -521.28927 71.943788 74.913775 32.898819 108.01877 -521.28927 0 930700 -521.28927 -521.28927 -99.702417 -99.807023 -119.32529 -79.974938 -521.28927 0 930800 -521.28976 -521.28976 -0.53969048 -0.8329599 -0.47806745 -0.30804411 -521.28976 0 930900 -521.28977 -521.28977 -0.020229848 0.048703917 0.016385419 -0.12577888 -521.28977 0 931000 -521.28977 -521.28977 -0.00032479818 -0.00276402 -0.0020388759 0.0038285013 -521.28977 0 931100 -521.28977 -521.28977 1.7528038e-06 9.2655506e-07 2.1833458e-06 2.1485106e-06 -521.28977 0 931158 -521.28977 -521.28977 -1.0864064e-08 -1.641099e-08 7.2302575e-09 -2.3411459e-08 -521.28977 0 Loop time of 0.600641 on 1 procs for 459 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 = -521.289271516 -521.289766345 -521.289766345 Force two-norm initial, final = 0.141467 2.95412e-11 Force max component initial, final = 0.080733 1.74976e-11 Final line search alpha, max atom move = 1 1.74976e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49716 | 0.49716 | 0.49716 | 0.0 | 82.77 Neigh | 0.028785 | 0.028785 | 0.028785 | 0.0 | 4.79 Comm | 0.017471 | 0.017471 | 0.017471 | 0.0 | 2.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.08 Other | | 0.05661 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 931158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931158 -521.30556 -521.30556 -84.222273 -112.25691 -67.804826 -72.60508 -521.30556 0 931200 -521.30618 -521.30618 -29.611287 -66.845334 -45.99468 24.006154 -521.30618 0 931300 -521.3062 -521.3062 4.9301309 3.3413937 7.1189395 4.3300595 -521.3062 0 931400 -521.3062 -521.3062 -0.95331091 -1.2909148 -1.4222426 -0.14677534 -521.3062 0 931500 -521.3062 -521.3062 -0.098901336 -0.031879309 -0.11470988 -0.15011482 -521.3062 0 931523 -521.3062 -521.3062 0.1555527 0.17316599 0.18952651 0.10396561 -521.3062 0 Loop time of 0.541922 on 1 procs for 365 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 = -521.305555856 -521.306198143 -521.306198143 Force two-norm initial, final = 0.151381 0.000229113 Force max component initial, final = 0.0838981 0.000141635 Final line search alpha, max atom move = 1 0.000141635 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45301 | 0.45301 | 0.45301 | 0.0 | 83.59 Neigh | 0.021445 | 0.021445 | 0.021445 | 0.0 | 3.96 Comm | 0.013042 | 0.013042 | 0.013042 | 0.0 | 2.41 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.05394 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 931523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931523 -521.31479 -521.31479 -197.99058 -200.68726 -194.71566 -198.56882 -521.31479 0 931600 -521.31537 -521.31537 8.3855348 7.6498666 -5.5220887 23.028827 -521.31537 0 931700 -521.31537 -521.31537 1.7658868 0.46294744 3.3255098 1.509203 -521.31537 0 931733 -521.31538 -521.31538 -0.087249088 0.019698933 -0.076958791 -0.20448741 -521.31538 0 Loop time of 0.28066 on 1 procs for 210 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 = -521.314794097 -521.315375032 -521.315375032 Force two-norm initial, final = 0.271163 0.000336501 Force max component initial, final = 0.149975 0.00015281 Final line search alpha, max atom move = 1 0.00015281 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22545 | 0.22545 | 0.22545 | 0.0 | 80.33 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 8.61 Comm | 0.0085082 | 0.0085082 | 0.0085082 | 0.0 | 3.03 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.08 Other | | 0.02226 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 931733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931733 -521.31347 -521.31347 -162.28436 -10.53806 -271.26978 -205.04525 -521.31347 0 931800 -521.3137 -521.3137 -1.0762898 -6.5992645 3.9726889 -0.60229395 -521.3137 0 931900 -521.3137 -521.3137 -0.94906048 -1.1105768 -0.84924003 -0.88736465 -521.3137 0 932000 -521.3137 -521.3137 0.02661097 0.0017224021 0.048246201 0.029864306 -521.3137 0 932100 -521.3137 -521.3137 0.063904703 0.064741869 0.064251778 0.062720463 -521.3137 0 932200 -521.3137 -521.3137 -6.1322092e-06 1.3432127e-05 1.1326406e-05 -4.315516e-05 -521.3137 0 932300 -521.3137 -521.3137 2.4085873e-07 2.6850792e-06 -1.8853961e-06 -7.7106911e-08 -521.3137 0 932400 -521.3137 -521.3137 -1.3256819e-08 -1.3963562e-08 -8.2160334e-09 -1.7590863e-08 -521.3137 0 Loop time of 0.749271 on 1 procs for 667 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 = -521.313473879 -521.313701223 -521.313701223 Force two-norm initial, final = 0.258787 1.82078e-11 Force max component initial, final = 0.202696 1.3144e-11 Final line search alpha, max atom move = 1 1.3144e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6467 | 0.6467 | 0.6467 | 0.0 | 86.31 Neigh | 0.013228 | 0.013228 | 0.013228 | 0.0 | 1.77 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.85 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06711 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 932400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932400 -521.30231 -521.30231 4.4177906 384.5444 -260.61268 -110.67834 -521.30231 0 932500 -521.30239 -521.30239 2.0427634 5.1356793 -0.61554073 1.6081518 -521.30239 0 932600 -521.30239 -521.30239 1.5600604 0.31552384 1.4790258 2.8856314 -521.30239 0 932700 -521.30239 -521.30239 1.6981036 3.3275509 0.74100914 1.0257507 -521.30239 0 932800 -521.30239 -521.30239 0.086990494 0.10139491 0.013849574 0.145727 -521.30239 0 932900 -521.30239 -521.30239 0.061819744 0.002425812 0.21526537 -0.032231951 -521.30239 0 933000 -521.30239 -521.30239 0.076952002 0.05771363 0.12013292 0.053009452 -521.30239 0 933100 -521.30239 -521.30239 0.0080089007 0.010522497 0.0048133462 0.0086908584 -521.30239 0 933135 -521.30239 -521.30239 -0.00022749107 0.0039552754 0.00041107228 -0.0050488209 -521.30239 0 Loop time of 0.817771 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.302311857 -521.30239343 -521.30239343 Force two-norm initial, final = 0.358309 4.92146e-06 Force max component initial, final = 0.28731 3.77237e-06 Final line search alpha, max atom move = 1 3.77237e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71528 | 0.71528 | 0.71528 | 0.0 | 87.47 Neigh | 0.0049257 | 0.0049257 | 0.0049257 | 0.0 | 0.60 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 2.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.07387 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 933135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933135 -521.28633 -521.28633 124.45156 568.14314 -201.82545 7.0369919 -521.28633 0 933200 -521.28691 -521.28691 -25.404782 -26.765908 -19.141001 -30.307437 -521.28691 0 933300 -521.28691 -521.28691 -0.26668636 -0.5455081 0.21699684 -0.47154783 -521.28691 0 933400 -521.28691 -521.28691 -0.016502458 -0.022862889 -0.012241635 -0.014402851 -521.28691 0 933500 -521.28691 -521.28691 9.8960405e-05 5.9282779e-05 -6.6038335e-05 0.00030363677 -521.28691 0 933600 -521.28691 -521.28691 1.4230646e-09 -1.0397165e-08 1.401082e-08 6.5553943e-10 -521.28691 0 933606 -521.28691 -521.28691 -1.4706854e-08 -4.850719e-10 -2.8813784e-08 -1.4821706e-08 -521.28691 0 Loop time of 0.621228 on 1 procs for 471 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 = -521.286329044 -521.286907661 -521.286907661 Force two-norm initial, final = 0.461393 2.90712e-11 Force max component initial, final = 0.424486 2.15323e-11 Final line search alpha, max atom move = 1 2.15323e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53191 | 0.53191 | 0.53191 | 0.0 | 85.62 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 2.37 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 2.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.07 Other | | 0.05951 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 933606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933606 -521.27099 -521.27099 74.952998 268.91547 -145.72848 101.672 -521.27099 0 933700 -521.27231 -521.27231 -4.7963975 -7.3904186 -4.5764119 -2.4223621 -521.27231 0 933800 -521.27231 -521.27231 0.40044208 -0.79250381 0.32904762 1.6647824 -521.27231 0 933900 -521.27231 -521.27231 0.013642018 0.015696619 0.056062966 -0.030833532 -521.27231 0 934000 -521.27231 -521.27231 -0.00018446117 3.7116578e-05 -0.00021232337 -0.00037817673 -521.27231 0 934100 -521.27231 -521.27231 -3.0525501e-06 -4.1113292e-06 -3.4115443e-06 -1.6347767e-06 -521.27231 0 934172 -521.27231 -521.27231 3.2969205e-09 5.7302733e-09 7.4711728e-09 -3.3106846e-09 -521.27231 0 Loop time of 0.613448 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.270994326 -521.272313387 -521.272313387 Force two-norm initial, final = 0.285484 1.65662e-11 Force max component initial, final = 0.200938 5.58361e-12 Final line search alpha, max atom move = 1 5.58361e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51447 | 0.51447 | 0.51447 | 0.0 | 83.86 Neigh | 0.028274 | 0.028274 | 0.028274 | 0.0 | 4.61 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 2.97 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05176 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 934172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934172 -521.25746 -521.25746 -28.708233 -210.43672 -110.18078 234.4928 -521.25746 0 934200 -521.25948 -521.25948 35.296983 -12.490941 76.589402 41.792487 -521.25948 0 934300 -521.25958 -521.25958 -0.64967751 0.092898868 -1.6232899 -0.41864146 -521.25958 0 934400 -521.25958 -521.25958 -0.70798485 -0.60031326 -0.96404284 -0.55959847 -521.25958 0 934500 -521.25958 -521.25958 -0.59300974 -0.6584401 -0.41185211 -0.70873701 -521.25958 0 934600 -521.25958 -521.25958 -1.641347 -2.0212023 -0.24793978 -2.6548988 -521.25958 0 934700 -521.25958 -521.25958 -0.25593015 -0.28335771 -0.27443381 -0.20999894 -521.25958 0 934800 -521.25958 -521.25958 -0.22602493 -0.360514 0.035370775 -0.35293156 -521.25958 0 934900 -521.25958 -521.25958 0.0099943881 0.16703118 -0.10355888 -0.033489138 -521.25958 0 935000 -521.25958 -521.25958 -0.0011329574 0.0001351564 -0.0034269759 -0.00010705276 -521.25958 0 935100 -521.25958 -521.25958 -0.0028295458 -0.0022067183 -0.003258677 -0.003023242 -521.25958 0 935200 -521.25958 -521.25958 -0.0003408704 -0.00016908811 -0.00074778821 -0.00010573489 -521.25958 0 935300 -521.25958 -521.25958 -3.2440636e-08 -2.4182494e-07 2.9012163e-08 1.1549087e-07 -521.25958 0 935354 -521.25958 -521.25958 7.9015062e-09 8.4020046e-09 2.5678803e-08 -1.0376289e-08 -521.25958 0 Loop time of 1.34759 on 1 procs for 1182 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 = -521.257457823 -521.259582207 -521.259582207 Force two-norm initial, final = 0.315983 2.29854e-11 Force max component initial, final = 0.175239 1.91924e-11 Final line search alpha, max atom move = 1 1.91924e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 85.48 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 2.48 Comm | 0.036909 | 0.036909 | 0.036909 | 0.0 | 2.74 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.09 Other | | 0.1239 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 935354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935354 -521.24363 -521.24363 23.407503 -331.30313 -81.660361 483.186 -521.24363 0 935400 -521.24685 -521.24685 10.018989 11.000179 18.331326 0.72546125 -521.24685 0 935500 -521.24695 -521.24695 13.969184 18.60906 14.892947 8.4055448 -521.24695 0 935600 -521.24695 -521.24695 -1.7926976 -0.77267392 -3.0680166 -1.5374021 -521.24695 0 935658 -521.24695 -521.24695 -0.001354184 -0.002400066 -0.0027355047 0.0010730186 -521.24695 0 Loop time of 0.348773 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.243628922 -521.246951039 -521.246951039 Force two-norm initial, final = 0.502094 1.03817e-05 Force max component initial, final = 0.361134 2.3851e-06 Final line search alpha, max atom move = 1 2.3851e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27858 | 0.27858 | 0.27858 | 0.0 | 79.88 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 8.91 Comm | 0.01097 | 0.01097 | 0.01097 | 0.0 | 3.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.08 Other | | 0.02779 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 935658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935658 -521.22751 -521.22751 229.43043 -37.103888 -59.6713 785.06649 -521.22751 0 935700 -521.2321 -521.2321 -166.39595 -50.595779 -116.92527 -331.66681 -521.2321 0 935800 -521.23228 -521.23228 -1.021581 -1.7981941 -0.79852289 -0.46802586 -521.23228 0 935900 -521.23228 -521.23228 -1.1603412 -1.8714181 -1.3791065 -0.23049901 -521.23228 0 936000 -521.23228 -521.23228 -1.0347754 -0.39486653 -0.33201949 -2.3774402 -521.23228 0 936100 -521.23228 -521.23228 -0.096830386 -0.53864084 0.019183475 0.22896621 -521.23228 0 936200 -521.23228 -521.23228 -0.060355584 -0.07133732 -0.11640569 0.0066762583 -521.23228 0 936300 -521.23228 -521.23228 -0.11328309 -0.028163206 -0.19693529 -0.11475078 -521.23228 0 936400 -521.23228 -521.23228 0.10127387 0.1034994 0.046274489 0.15404773 -521.23228 0 936500 -521.23228 -521.23228 0.013138231 0.0193653 0.0256126 -0.0055632071 -521.23228 0 936529 -521.23228 -521.23228 -0.0071328995 -0.0063653872 -0.0060691049 -0.0089642065 -521.23228 0 Loop time of 0.948087 on 1 procs for 871 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 = -521.227513343 -521.232279076 -521.232279076 Force two-norm initial, final = 0.653055 1.01386e-05 Force max component initial, final = 0.586855 6.70025e-06 Final line search alpha, max atom move = 1 6.70025e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78962 | 0.78962 | 0.78962 | 0.0 | 83.29 Neigh | 0.048368 | 0.048368 | 0.048368 | 0.0 | 5.10 Comm | 0.028945 | 0.028945 | 0.028945 | 0.0 | 3.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.08014 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 936529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936529 -521.20823 -521.20823 391.30249 256.85452 -61.361168 978.41412 -521.20823 0 936600 -521.21377 -521.21377 -5.3822213 3.586078 -19.230808 -0.50193382 -521.21377 0 936700 -521.21381 -521.21381 -1.7985295 -1.6187719 -1.6880118 -2.0888049 -521.21381 0 936800 -521.21381 -521.21381 -0.43245459 -0.42989613 -0.40647504 -0.4609926 -521.21381 0 936900 -521.21381 -521.21381 -0.77290667 2.6509048 -7.4295856 2.4599607 -521.21381 0 936966 -521.21381 -521.21381 0.0091876819 -0.077782164 0.082650254 0.022694955 -521.21381 0 Loop time of 0.502388 on 1 procs for 437 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 = -521.208234632 -521.213809271 -521.213809271 Force two-norm initial, final = 0.816359 0.000120796 Force max component initial, final = 0.73156 6.18169e-05 Final line search alpha, max atom move = 1 6.18169e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40764 | 0.40764 | 0.40764 | 0.0 | 81.14 Neigh | 0.034943 | 0.034943 | 0.034943 | 0.0 | 6.96 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.03 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.04403 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 936966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936966 -521.18523 -521.18523 376.38365 256.19414 -97.356445 970.31325 -521.18523 0 937000 -521.19015 -521.19015 -119.04413 -183.23338 -83.309846 -90.589166 -521.19015 0 937100 -521.19034 -521.19034 -40.532281 -21.429802 -54.303771 -45.863268 -521.19034 0 937200 -521.19035 -521.19035 -0.11521744 -0.13467285 -0.1266433 -0.084336154 -521.19035 0 937300 -521.19035 -521.19035 -0.00051844286 0.0079663085 0.001234805 -0.010756442 -521.19035 0 937400 -521.19035 -521.19035 -1.3669827e-05 -1.1957778e-05 -1.6375545e-05 -1.2676159e-05 -521.19035 0 937500 -521.19035 -521.19035 -1.3280226e-08 -3.932849e-08 -2.276368e-08 2.2251492e-08 -521.19035 0 937575 -521.19035 -521.19035 -1.2831819e-08 9.7861745e-10 -2.9387096e-08 -1.0086979e-08 -521.19035 0 Loop time of 0.664566 on 1 procs for 609 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 = -521.185227184 -521.190345898 -521.190345898 Force two-norm initial, final = 0.809179 2.53499e-11 Force max component initial, final = 0.725707 2.19855e-11 Final line search alpha, max atom move = 1 2.19855e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53418 | 0.53418 | 0.53418 | 0.0 | 80.38 Neigh | 0.04568 | 0.04568 | 0.04568 | 0.0 | 6.87 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 3.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.06392 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 93 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 : 937575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937575 -521.20507 -521.20507 -157.04372 -175.27656 159.67713 -455.53173 -521.20507 0 937600 -521.20545 -521.20545 90.291375 163.93697 65.267603 41.669556 -521.20545 0 937700 -521.2055 -521.2055 0.61945887 -0.50807661 0.53992155 1.8265317 -521.2055 0 937800 -521.2055 -521.2055 0.24625625 -0.21256472 0.4723671 0.47896636 -521.2055 0 937900 -521.2055 -521.2055 0.1142956 0.17136351 0.19526281 -0.023739521 -521.2055 0 937905 -521.2055 -521.2055 -0.027876023 -0.043635607 -0.034487838 -0.0055046238 -521.2055 0 Loop time of 0.352391 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.20506849 -521.205500454 -521.205500454 Force two-norm initial, final = 0.389858 7.04642e-05 Force max component initial, final = 0.340787 3.26417e-05 Final line search alpha, max atom move = 1 3.26417e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28614 | 0.28614 | 0.28614 | 0.0 | 81.20 Neigh | 0.026666 | 0.026666 | 0.026666 | 0.0 | 7.57 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.10 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.08 Other | | 0.02827 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 937905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937905 -521.17488 -521.17488 208.31257 -51.147508 -131.86323 807.94845 -521.17488 0 938000 -521.17858 -521.17858 15.840606 22.167418 16.392544 8.9618544 -521.17858 0 938100 -521.17859 -521.17859 0.94360071 1.0188049 1.4100706 0.40192671 -521.17859 0 938200 -521.17859 -521.17859 -0.58532495 -0.69783874 -0.77835089 -0.27978522 -521.17859 0 938300 -521.17859 -521.17859 0.0004115158 -0.00086023453 0.0040766584 -0.0019818765 -521.17859 0 938400 -521.17859 -521.17859 2.2720957e-05 3.4570849e-05 -1.3177173e-05 4.6769194e-05 -521.17859 0 938500 -521.17859 -521.17859 -4.0149924e-07 -2.7607002e-07 -4.3489423e-07 -4.9353347e-07 -521.17859 0 938560 -521.17859 -521.17859 4.6230727e-09 8.8603722e-09 -9.4539193e-10 5.9542379e-09 -521.17859 0 Loop time of 0.682826 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 = -521.174879468 -521.178586569 -521.178586569 Force two-norm initial, final = 0.664907 1.39554e-11 Force max component initial, final = 0.604378 6.6296e-12 Final line search alpha, max atom move = 1 6.6296e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57508 | 0.57508 | 0.57508 | 0.0 | 84.22 Neigh | 0.028453 | 0.028453 | 0.028453 | 0.0 | 4.17 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.99 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.05814 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 938560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938560 -521.14529 -521.14529 -22.409231 -378.08125 -202.51125 513.36481 -521.14529 0 938600 -521.14755 -521.14755 -6.6068431 7.1827841 1.1484813 -28.151795 -521.14755 0 938700 -521.14759 -521.14759 -26.044894 -23.760461 -23.995949 -30.378271 -521.14759 0 938800 -521.14759 -521.14759 -0.028641705 -0.056747801 0.27030443 -0.29948175 -521.14759 0 938900 -521.14759 -521.14759 -0.019060171 -0.01804832 -0.017287017 -0.021845176 -521.14759 0 939000 -521.14759 -521.14759 1.4761801e-06 1.6511965e-06 1.7279625e-06 1.0493813e-06 -521.14759 0 939012 -521.14759 -521.14759 -1.2129727e-08 8.4877871e-08 -1.7144465e-08 -1.0412259e-07 -521.14759 0 Loop time of 0.666815 on 1 procs for 452 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 = -521.145289994 -521.147589664 -521.147589664 Force two-norm initial, final = 0.542928 1.37692e-10 Force max component initial, final = 0.38409 7.78939e-11 Final line search alpha, max atom move = 1 7.78939e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55595 | 0.55595 | 0.55595 | 0.0 | 83.37 Neigh | 0.040535 | 0.040535 | 0.040535 | 0.0 | 6.08 Comm | 0.031389 | 0.031389 | 0.031389 | 0.0 | 4.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.06 Other | | 0.03843 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 939012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939012 -521.11297 -521.11297 -213.85424 -612.25202 -258.8399 229.52919 -521.11297 0 939100 -521.11426 -521.11426 -1.4424962 -7.9787331 -4.0827326 7.733977 -521.11426 0 939200 -521.11426 -521.11426 -1.0658549 -2.0941108 -0.1545155 -0.94893843 -521.11426 0 939300 -521.11426 -521.11426 -0.46067376 -0.032620757 -0.62284265 -0.72655788 -521.11426 0 939400 -521.11426 -521.11426 -0.15531738 -0.10918675 -0.1983746 -0.15839079 -521.11426 0 939500 -521.11426 -521.11426 0.0036749177 0.0013562874 0.0087444703 0.00092399538 -521.11426 0 939600 -521.11426 -521.11426 2.4023472e-05 -0.00037310001 0.00015188033 0.00029329009 -521.11426 0 939700 -521.11426 -521.11426 1.1428735e-05 1.2247263e-05 1.2337831e-05 9.7011119e-06 -521.11426 0 939769 -521.11426 -521.11426 6.6876032e-08 9.0486599e-08 4.3028388e-08 6.7113108e-08 -521.11426 0 Loop time of 1.49794 on 1 procs for 757 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 = -521.112974008 -521.114261708 -521.114261708 Force two-norm initial, final = 0.551805 9.18365e-11 Force max component initial, final = 0.458122 6.77186e-11 Final line search alpha, max atom move = 1 6.77186e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 83.79 Neigh | 0.057831 | 0.057831 | 0.057831 | 0.0 | 3.86 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 1.73 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.06 Other | | 0.158 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 939769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939769 -521.07987 -521.07987 -303.27041 -674.55901 -288.19327 52.941028 -521.07987 0 939800 -521.08057 -521.08057 -2.6584994 14.027206 -18.524308 -3.478397 -521.08057 0 939900 -521.08058 -521.08058 5.2258001 5.804555 5.7535903 4.1192549 -521.08058 0 940000 -521.08058 -521.08058 0.0024768493 -0.00032099326 -0.0028630509 0.010614592 -521.08058 0 940100 -521.08058 -521.08058 0.00069924909 0.00095754945 0.0027291419 -0.0015889441 -521.08058 0 940104 -521.08058 -521.08058 -0.0030405887 -0.0045732838 -0.00011741379 -0.0044310684 -521.08058 0 Loop time of 0.464161 on 1 procs for 335 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 = -521.079865851 -521.080582355 -521.080582355 Force two-norm initial, final = 0.565363 5.32821e-06 Force max component initial, final = 0.504756 3.4225e-06 Final line search alpha, max atom move = 1 3.4225e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41123 | 0.41123 | 0.41123 | 0.0 | 88.60 Neigh | 0.0050948 | 0.0050948 | 0.0050948 | 0.0 | 1.10 Comm | 0.011192 | 0.011192 | 0.011192 | 0.0 | 2.41 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.08 Other | | 0.03616 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 940104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940104 -521.04852 -521.04852 -290.86214 -598.95967 -296.10727 22.480526 -521.04852 0 940200 -521.04892 -521.04892 4.364227 3.9133641 4.0364358 5.142881 -521.04892 0 940300 -521.04892 -521.04892 -0.55078838 -0.41339307 -0.84800384 -0.39096822 -521.04892 0 940400 -521.04892 -521.04892 -0.042372619 0.036550403 -0.38654688 0.22287862 -521.04892 0 940500 -521.04892 -521.04892 -0.015154193 -0.0040503839 -0.026206114 -0.015206082 -521.04892 0 940600 -521.04892 -521.04892 -5.2848882e-05 -7.8882713e-05 -1.7526002e-05 -6.2137931e-05 -521.04892 0 940700 -521.04892 -521.04892 -3.2421646e-07 -3.4715488e-07 -3.0808722e-07 -3.1740727e-07 -521.04892 0 940770 -521.04892 -521.04892 -1.782246e-09 -7.9127771e-08 5.4668143e-08 1.911289e-08 -521.04892 0 Loop time of 1.07087 on 1 procs for 666 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 = -521.048516173 -521.048922979 -521.048922979 Force two-norm initial, final = 0.509729 8.72082e-11 Force max component initial, final = 0.448179 5.92138e-11 Final line search alpha, max atom move = 1 5.92138e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95246 | 0.95246 | 0.95246 | 0.0 | 88.94 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 1.19 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 1.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.08518 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 940770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940770 -521.02227 -521.02227 -189.48905 -413.63233 -279.14105 124.30624 -521.02227 0 940800 -521.02251 -521.02251 7.5795001 -3.1595574 -37.402958 63.301016 -521.02251 0 940900 -521.02252 -521.02252 2.9401772 2.3158372 1.7986066 4.7060877 -521.02252 0 941000 -521.02253 -521.02253 -0.68071739 -0.60836999 -0.49456337 -0.93921881 -521.02253 0 941100 -521.02253 -521.02253 0.29312884 0.14095338 0.37127346 0.36715968 -521.02253 0 941200 -521.02253 -521.02253 0.0047603143 0.00059365901 0.0049582075 0.0087290765 -521.02253 0 941300 -521.02253 -521.02253 0.00044067926 -0.00010995106 0.00022787304 0.0012041158 -521.02253 0 941400 -521.02253 -521.02253 8.5710638e-05 0.00052495756 6.4977252e-05 -0.00033280289 -521.02253 0 941500 -521.02253 -521.02253 4.607817e-09 1.3866615e-08 8.9898973e-08 -8.9942137e-08 -521.02253 0 941570 -521.02253 -521.02253 1.6185982e-08 2.5670966e-08 6.2602921e-09 1.6626687e-08 -521.02253 0 Loop time of 0.895709 on 1 procs for 800 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 = -521.022274484 -521.022526658 -521.022526658 Force two-norm initial, final = 0.391015 2.57879e-11 Force max component initial, final = 0.309497 1.92096e-11 Final line search alpha, max atom move = 1 1.92096e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75335 | 0.75335 | 0.75335 | 0.0 | 84.11 Neigh | 0.030606 | 0.030606 | 0.030606 | 0.0 | 3.42 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 4.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07371 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 941570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941570 -521.00465 -521.00465 -1.6459084 -92.107003 -214.42518 301.59446 -521.00465 0 941600 -521.00486 -521.00486 26.778072 26.338224 18.777304 35.218688 -521.00486 0 941700 -521.00488 -521.00488 -0.11253307 -1.7287995 -2.0477425 3.4389429 -521.00488 0 941800 -521.00488 -521.00488 -0.01796758 -0.053055971 0.058883684 -0.059730452 -521.00488 0 941900 -521.00488 -521.00488 -0.00018677826 -0.00017086384 -0.00018482324 -0.00020464771 -521.00488 0 942000 -521.00488 -521.00488 -2.3669017e-10 1.0121343e-08 9.9473364e-09 -2.077875e-08 -521.00488 0 942063 -521.00488 -521.00488 -3.9247961e-08 2.7728167e-08 -1.3442517e-07 -1.1046882e-08 -521.00488 0 Loop time of 0.661752 on 1 procs for 493 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 = -521.004649538 -521.004881711 -521.004881711 Force two-norm initial, final = 0.289731 1.0355e-10 Force max component initial, final = 0.225664 1.00593e-10 Final line search alpha, max atom move = 1 1.00593e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56144 | 0.56144 | 0.56144 | 0.0 | 84.84 Neigh | 0.02476 | 0.02476 | 0.02476 | 0.0 | 3.74 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 4.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.07 Other | | 0.04659 | | | 7.04 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: 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 = 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 : 942063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942063 -520.99828 -520.99828 215.15779 313.0799 -104.69006 437.08354 -520.99828 0 942100 -520.99851 -520.99851 70.940611 48.78377 15.667914 148.37015 -520.99851 0 942200 -520.99854 -520.99854 0.62771647 0.7130782 -0.060385255 1.2304565 -520.99854 0 942300 -520.99854 -520.99854 -0.051583617 -0.11152981 0.051611269 -0.094832312 -520.99854 0 942400 -520.99854 -520.99854 -0.025277402 -0.051002049 -0.047812612 0.022982455 -520.99854 0 942500 -520.99854 -520.99854 0.00049899416 0.00065015939 -0.00024971018 0.0010965333 -520.99854 0 942600 -520.99854 -520.99854 -4.4502961e-05 -3.5899105e-05 -4.9011277e-05 -4.85985e-05 -520.99854 0 942700 -520.99854 -520.99854 -1.146082e-08 6.4515727e-08 -1.1167578e-07 1.2777594e-08 -520.99854 0 942782 -520.99854 -520.99854 -2.1591948e-09 3.9905267e-09 5.492154e-10 -1.1017326e-08 -520.99854 0 Loop time of 0.869575 on 1 procs for 719 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 = -520.998278458 -520.998535618 -520.998535618 Force two-norm initial, final = 0.411923 1.00271e-11 Force max component initial, final = 0.327057 8.24381e-12 Final line search alpha, max atom move = 1 8.24381e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73886 | 0.73886 | 0.73886 | 0.0 | 84.97 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 4.26 Comm | 0.023044 | 0.023044 | 0.023044 | 0.0 | 2.65 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.0698 | | | 8.03 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 = 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 : 942782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942782 -521.00434 -521.00434 342.56965 631.48457 0.51752435 395.70686 -521.00434 0 942800 -521.00448 -521.00448 77.99167 31.109494 126.76179 76.10372 -521.00448 0 942900 -521.00452 -521.00452 3.1729687 3.3646539 2.9329183 3.2213339 -521.00452 0 943000 -521.00452 -521.00452 -0.0027242748 -0.005574431 -0.024875424 0.022277031 -521.00452 0 943100 -521.00452 -521.00452 -0.010464259 0.0028399815 -0.026225762 -0.0080069951 -521.00452 0 943200 -521.00452 -521.00452 -0.027476653 -0.02557799 -0.024443727 -0.032408241 -521.00452 0 943259 -521.00452 -521.00452 7.0528724e-05 -3.4809079e-05 0.00011456756 0.0001318277 -521.00452 0 Loop time of 0.543384 on 1 procs for 477 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 = -521.004337871 -521.004523108 -521.004523108 Force two-norm initial, final = 0.55863 3.8743e-07 Force max component initial, final = 0.472571 9.86584e-08 Final line search alpha, max atom move = 1 9.86584e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48001 | 0.48001 | 0.48001 | 0.0 | 88.34 Neigh | 0.0079803 | 0.0079803 | 0.0079803 | 0.0 | 1.47 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 2.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.04115 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 943259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943259 -521.02205 -521.02205 303.44413 722.2927 46.9145 141.1252 -521.02205 0 943300 -521.02218 -521.02218 -9.8229694 -11.952883 -13.393682 -4.1223435 -521.02218 0 943400 -521.02219 -521.02219 4.7362647 6.887783 1.1403165 6.1806947 -521.02219 0 943500 -521.02219 -521.02219 0.30101099 0.29213139 0.035540247 0.57536132 -521.02219 0 943600 -521.02219 -521.02219 -0.00014572131 -5.2015491e-05 -0.00033755475 -4.7593692e-05 -521.02219 0 943700 -521.02219 -521.02219 2.6401038e-06 3.9117171e-06 2.2692113e-06 1.7393831e-06 -521.02219 0 943800 -521.02219 -521.02219 9.4215562e-12 -1.0778871e-09 -3.3334324e-09 4.4395842e-09 -521.02219 0 943818 -521.02219 -521.02219 -2.226397e-10 6.0236683e-09 -5.7778463e-09 -9.1374103e-10 -521.02219 0 Loop time of 0.900911 on 1 procs for 559 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 = -521.02205369 -521.022188445 -521.022188445 Force two-norm initial, final = 0.553581 6.80871e-12 Force max component initial, final = 0.54059 4.50785e-12 Final line search alpha, max atom move = 1 4.50785e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74414 | 0.74414 | 0.74414 | 0.0 | 82.60 Neigh | 0.072039 | 0.072039 | 0.072039 | 0.0 | 8.00 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 3.60 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.0516 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 943818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943818 -521.04936 -521.04936 147.99517 629.98926 33.829366 -219.83312 -521.04936 0 943900 -521.04981 -521.04981 1.6260503 1.676996 1.5745929 1.6265622 -521.04981 0 944000 -521.04982 -521.04982 -0.54104336 -0.18231951 0.072559555 -1.5133701 -521.04982 0 944100 -521.04982 -521.04982 0.0012753149 0.0011966515 0.0016157522 0.0010135409 -521.04982 0 944120 -521.04982 -521.04982 0.0020017007 0.0029078546 0.0013907738 0.0017064738 -521.04982 0 Loop time of 0.488728 on 1 procs for 302 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 = -521.049357384 -521.049818277 -521.049818277 Force two-norm initial, final = 0.507015 5.2865e-06 Force max component initial, final = 0.471539 2.17609e-06 Final line search alpha, max atom move = 1 2.17609e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40254 | 0.40254 | 0.40254 | 0.0 | 82.36 Neigh | 0.022336 | 0.022336 | 0.022336 | 0.0 | 4.57 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 5.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.06 Other | | 0.03749 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 944120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944120 -521.08489 -521.08489 -2.9102065 521.18412 10.072258 -539.987 -521.08489 0 944200 -521.08606 -521.08606 25.15196 26.614472 52.775547 -3.9341384 -521.08606 0 944300 -521.08608 -521.08608 1.8665662 -1.1564972 3.1628191 3.5933767 -521.08608 0 944400 -521.08608 -521.08608 1.0781897 0.29505043 0.37753411 2.5619844 -521.08608 0 944500 -521.08608 -521.08608 -0.72069897 2.3263703 1.2082255 -5.6966927 -521.08608 0 944600 -521.08608 -521.08608 0.29015561 0.66852026 0.33892978 -0.13698322 -521.08608 0 944700 -521.08608 -521.08608 0.35331087 -0.080198134 0.69203278 0.44809795 -521.08608 0 944800 -521.08608 -521.08608 0.072762376 0.11023692 0.02940736 0.078642848 -521.08608 0 944900 -521.08608 -521.08608 0.21556418 0.17549291 0.28322419 0.18797545 -521.08608 0 945000 -521.08608 -521.08608 0.0064289392 0.0061969768 0.0064603573 0.0066294836 -521.08608 0 945100 -521.08608 -521.08608 0.00044710751 0.00050561909 0.00038348564 0.0004522178 -521.08608 0 945200 -521.08608 -521.08608 4.2900132e-06 3.8851453e-06 4.3521356e-06 4.6327587e-06 -521.08608 0 945265 -521.08608 -521.08608 -2.3159523e-08 -8.3005079e-08 -8.5852448e-08 9.9378957e-08 -521.08608 0 Loop time of 1.23489 on 1 procs for 1145 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.084886198 -521.086076312 -521.086076312 Force two-norm initial, final = 0.57634 1.16563e-10 Force max component initial, final = 0.404166 7.43923e-11 Final line search alpha, max atom move = 1 7.43923e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 86.43 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 1.96 Comm | 0.034778 | 0.034778 | 0.034778 | 0.0 | 2.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.09 Other | | 0.1074 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 945265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945265 -521.12821 -521.12821 -103.31573 447.87629 4.6475819 -762.47107 -521.12821 0 945300 -521.13018 -521.13018 -16.255043 -145.92298 244.8451 -147.68725 -521.13018 0 945400 -521.13028 -521.13028 -1.2887169 0.70063499 0.64786386 -5.2146496 -521.13028 0 945500 -521.13028 -521.13028 0.71703734 1.7321571 0.13392707 0.28502788 -521.13028 0 945600 -521.13028 -521.13028 0.92907375 -0.036363453 0.91730995 1.9062748 -521.13028 0 945700 -521.13028 -521.13028 -0.017776946 0.033845022 -0.14015194 0.052976085 -521.13028 0 945800 -521.13028 -521.13028 -1.8000804e-05 -3.0971323e-05 -6.0974912e-05 3.7943823e-05 -521.13028 0 945900 -521.13028 -521.13028 2.9380347e-07 2.8052437e-07 2.9903031e-07 3.0185572e-07 -521.13028 0 945990 -521.13028 -521.13028 -2.663421e-09 -2.9709742e-09 -2.5160019e-09 -2.5032869e-09 -521.13028 0 Loop time of 0.800663 on 1 procs for 725 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 = -521.128210186 -521.130276022 -521.130276022 Force two-norm initial, final = 0.683041 4.081e-12 Force max component initial, final = 0.570637 2.22284e-12 Final line search alpha, max atom move = 1 2.22284e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68473 | 0.68473 | 0.68473 | 0.0 | 85.52 Neigh | 0.025299 | 0.025299 | 0.025299 | 0.0 | 3.16 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06718 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 945990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945990 -521.17809 -521.17809 -194.30897 327.08471 4.7851045 -914.79672 -521.17809 0 946000 -521.18037 -521.18037 -388.20941 -530.84784 106.80847 -740.58887 -521.18037 0 946100 -521.18109 -521.18109 -1.620461 -2.3410554 -2.7784598 0.25813216 -521.18109 0 946200 -521.18109 -521.18109 -0.65749384 -2.7799414 -1.2222028 2.0296627 -521.18109 0 946300 -521.18109 -521.18109 -0.011489618 -0.0050923185 -0.017265178 -0.012111358 -521.18109 0 946400 -521.18109 -521.18109 0.016287474 0.021115456 0.0040359954 0.023710971 -521.18109 0 946500 -521.18109 -521.18109 4.5141564e-06 6.1241667e-06 3.8081729e-06 3.6101295e-06 -521.18109 0 946600 -521.18109 -521.18109 2.4099807e-08 2.2549528e-08 2.2018212e-08 2.773168e-08 -521.18109 0 946636 -521.18109 -521.18109 6.7417677e-09 1.2863888e-09 5.0402627e-09 1.3898652e-08 -521.18109 0 Loop time of 0.711828 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.178093557 -521.181094419 -521.181094419 Force two-norm initial, final = 0.75576 1.36525e-11 Force max component initial, final = 0.684542 1.04018e-11 Final line search alpha, max atom move = 1 1.04018e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6005 | 0.6005 | 0.6005 | 0.0 | 84.36 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 4.27 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 2.92 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05944 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 946636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946636 -521.2317 -521.2317 -311.68628 113.85284 -7.4502372 -1041.4615 -521.2317 0 946700 -521.23562 -521.23562 -2.6343762 143.54912 -12.529721 -138.92253 -521.23562 0 946800 -521.23575 -521.23575 0.4693836 0.88116837 0.44812965 0.078852788 -521.23575 0 946900 -521.23575 -521.23575 0.090363178 0.0088942091 0.14511808 0.11707725 -521.23575 0 947000 -521.23575 -521.23575 -0.017870104 -0.018257386 -0.018718229 -0.016634696 -521.23575 0 947100 -521.23575 -521.23575 8.6219248e-08 2.0666605e-07 5.376554e-07 -4.856637e-07 -521.23575 0 947181 -521.23575 -521.23575 4.0677094e-08 3.6719017e-08 3.3109773e-08 5.2202491e-08 -521.23575 0 Loop time of 0.605392 on 1 procs for 545 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 = -521.231699379 -521.235746095 -521.235746095 Force two-norm initial, final = 0.820651 5.76461e-11 Force max component initial, final = 0.779188 3.90609e-11 Final line search alpha, max atom move = 1 3.90609e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48758 | 0.48758 | 0.48758 | 0.0 | 80.54 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 8.51 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.07 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Other | | 0.0471 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 947181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947181 -521.28538 -521.28538 -446.50107 -137.68224 -38.265582 -1163.5554 -521.28538 0 947200 -521.28959 -521.28959 12.201906 -42.385488 -88.802391 167.7936 -521.28959 0 947300 -521.29052 -521.29052 55.60464 46.705629 70.391834 49.716458 -521.29052 0 947400 -521.29054 -521.29054 -0.18580617 -0.014191994 -0.057035736 -0.48619078 -521.29054 0 947500 -521.29054 -521.29054 -0.0061696741 -0.080402133 0.069911317 -0.008018206 -521.29054 0 947600 -521.29054 -521.29054 -0.015950539 -0.018200857 -0.014837083 -0.014813676 -521.29054 0 947700 -521.29054 -521.29054 1.1025146e-07 -2.9975402e-07 1.1893187e-06 -5.5881028e-07 -521.29054 0 947746 -521.29054 -521.29054 4.5944308e-10 -5.5020577e-09 1.0686254e-08 -3.8058675e-09 -521.29054 0 Loop time of 0.620786 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.285380384 -521.29053678 -521.29053678 Force two-norm initial, final = 0.918985 1.06658e-11 Force max component initial, final = 0.870348 7.99104e-12 Final line search alpha, max atom move = 1 7.99104e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 83.57 Neigh | 0.032323 | 0.032323 | 0.032323 | 0.0 | 5.21 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 2.93 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.05082 | | | 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: 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 = 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 : 947746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947746 -521.33592 -521.33592 -542.24899 -291.24743 -74.999107 -1260.5004 -521.33592 0 947800 -521.34168 -521.34168 142.81308 103.2215 77.98724 247.23049 -521.34168 0 947900 -521.34193 -521.34193 -3.7874686 -7.2022614 -3.5535602 -0.60658414 -521.34193 0 948000 -521.34193 -521.34193 -3.1514227 -2.4687607 -2.0524872 -4.9330201 -521.34193 0 948100 -521.34193 -521.34193 -3.212871 -0.59612445 -1.2810076 -7.7614811 -521.34193 0 948200 -521.34193 -521.34193 -0.5078841 -0.40799754 -0.60912562 -0.50652913 -521.34193 0 948281 -521.34193 -521.34193 0.012522307 0.0025149769 0.015201684 0.019850261 -521.34193 0 Loop time of 0.584224 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.335917661 -521.341932948 -521.341932948 Force two-norm initial, final = 1.01281 2.58395e-05 Force max component initial, final = 0.94262 1.48456e-05 Final line search alpha, max atom move = 1 1.48456e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47772 | 0.47772 | 0.47772 | 0.0 | 81.77 Neigh | 0.041893 | 0.041893 | 0.041893 | 0.0 | 7.17 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 3.10 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.10 Other | | 0.04586 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948281 -521.3815 -521.3815 -558.52447 -258.86672 -97.845329 -1318.8614 -521.3815 0 948300 -521.38664 -521.38664 -71.053678 -153.52301 39.383108 -99.021135 -521.38664 0 948400 -521.38781 -521.38781 -63.535811 -53.012566 -83.304699 -54.290167 -521.38781 0 948500 -521.38783 -521.38783 -1.1742095 -1.4071778 -0.64808463 -1.467366 -521.38783 0 948600 -521.38783 -521.38783 0.11129487 0.98430439 -0.16852741 -0.48189237 -521.38783 0 948700 -521.38783 -521.38783 -0.00017946079 -0.0091271771 0.0043460183 0.0042427765 -521.38783 0 948800 -521.38783 -521.38783 5.6075522e-06 7.8327893e-06 -1.2737696e-05 2.1727563e-05 -521.38783 0 948853 -521.38783 -521.38783 3.2992147e-08 4.3990048e-08 1.9692622e-08 3.529377e-08 -521.38783 0 Loop time of 0.656985 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.381504154 -521.387830234 -521.387830234 Force two-norm initial, final = 1.04981 7.02175e-11 Force max component initial, final = 0.985976 3.28748e-11 Final line search alpha, max atom move = 1 3.28748e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53451 | 0.53451 | 0.53451 | 0.0 | 81.36 Neigh | 0.048864 | 0.048864 | 0.048864 | 0.0 | 7.44 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.08 Other | | 0.05279 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 948853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948853 -521.42269 -521.42269 -565.26795 -204.41091 -97.902595 -1393.4904 -521.42269 0 948900 -521.42854 -521.42854 -138.86572 -218.27993 -83.465898 -114.85132 -521.42854 0 949000 -521.42903 -521.42903 -21.057433 -27.051518 -20.963773 -15.157007 -521.42903 0 949100 -521.42904 -521.42904 -0.017618532 -0.0012411543 0.037165996 -0.088780439 -521.42904 0 949200 -521.42904 -521.42904 0.010866202 0.011778854 0.012664809 0.0081549447 -521.42904 0 949300 -521.42904 -521.42904 -6.4568597e-07 1.1439804e-05 8.1073383e-05 -9.4450245e-05 -521.42904 0 949384 -521.42904 -521.42904 -5.1377429e-08 -1.3626944e-07 -9.2417749e-08 7.45549e-08 -521.42904 0 Loop time of 0.627904 on 1 procs for 531 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 = -521.422687462 -521.429036631 -521.429036631 Force two-norm initial, final = 1.09245 1.37466e-10 Force max component initial, final = 1.04145 1.01803e-10 Final line search alpha, max atom move = 1 1.01803e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53001 | 0.53001 | 0.53001 | 0.0 | 84.41 Neigh | 0.032169 | 0.032169 | 0.032169 | 0.0 | 5.12 Comm | 0.017491 | 0.017491 | 0.017491 | 0.0 | 2.79 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.08 Other | | 0.04763 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 949384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949384 -521.46342 -521.46342 -703.88403 -487.4754 -80.026569 -1544.1501 -521.46342 0 949400 -521.46814 -521.46814 -499.54647 -204.80802 -638.75596 -655.07544 -521.46814 0 949500 -521.47002 -521.47002 -32.987745 -21.51308 -50.034592 -27.415563 -521.47002 0 949600 -521.47004 -521.47004 -28.211486 -14.114663 -38.941567 -31.578228 -521.47004 0 949700 -521.47004 -521.47004 -1.7957657 -2.5562961 -0.16050259 -2.6704985 -521.47004 0 949800 -521.47004 -521.47004 0.084716751 0.062743457 0.074854329 0.11655247 -521.47004 0 949900 -521.47004 -521.47004 0.17765252 0.23273516 0.19742026 0.10280214 -521.47004 0 950000 -521.47004 -521.47004 0.044902522 0.015998583 0.031972182 0.0867368 -521.47004 0 950100 -521.47004 -521.47004 0.73848881 0.62535952 0.88798181 0.7021251 -521.47004 0 950172 -521.47004 -521.47004 2.5975473e-05 1.3920831e-05 -4.2033184e-05 0.00010603877 -521.47004 0 Loop time of 0.987394 on 1 procs for 788 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 = -521.463416368 -521.470038834 -521.470038834 Force two-norm initial, final = 1.24155 3.17303e-07 Force max component initial, final = 1.15367 7.92338e-08 Final line search alpha, max atom move = 1 7.92338e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84586 | 0.84586 | 0.84586 | 0.0 | 85.67 Neigh | 0.045604 | 0.045604 | 0.045604 | 0.0 | 4.62 Comm | 0.025468 | 0.025468 | 0.025468 | 0.0 | 2.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.06952 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 95 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 : 950172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950172 -521.50961 -521.50961 -922.47212 -1081.607 -38.437455 -1647.3719 -521.50961 0 950200 -521.51494 -521.51494 71.392867 122.9574 -165.71555 256.93675 -521.51494 0 950300 -521.51595 -521.51595 5.4218576 64.414863 -125.32761 77.178323 -521.51595 0 950400 -521.51603 -521.51603 0.26075695 0.40248733 0.78197931 -0.40219578 -521.51603 0 950500 -521.51603 -521.51603 -0.087832088 -0.42007969 -0.41932521 0.57590864 -521.51603 0 950600 -521.51603 -521.51603 0.0010483457 -0.00010085711 -0.0099563603 0.013202254 -521.51603 0 950700 -521.51603 -521.51603 8.2898328e-05 0.00080707375 -0.00017711032 -0.00038126844 -521.51603 0 950800 -521.51603 -521.51603 4.8633882e-06 1.3756974e-06 -1.6887778e-05 3.0102245e-05 -521.51603 0 950900 -521.51603 -521.51603 1.6834224e-07 1.4318829e-07 2.0689916e-07 1.5493927e-07 -521.51603 0 950917 -521.51603 -521.51603 -1.352252e-07 -1.7667904e-07 -6.7508304e-08 -1.6148825e-07 -521.51603 0 Loop time of 0.891345 on 1 procs for 745 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 = -521.50961449 -521.516029791 -521.516029791 Force two-norm initial, final = 1.49448 1.8801e-10 Force max component initial, final = 1.23032 1.31915e-10 Final line search alpha, max atom move = 1 1.31915e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73645 | 0.73645 | 0.73645 | 0.0 | 82.62 Neigh | 0.051678 | 0.051678 | 0.051678 | 0.0 | 5.80 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 3.66 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.08 Other | | 0.06967 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 950917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950917 -521.56106 -521.56106 -904.27016 -1368.028 47.137076 -1391.9195 -521.56106 0 951000 -521.5651 -521.5651 -44.745566 -6.1791239 -45.35042 -82.707155 -521.5651 0 951100 -521.56514 -521.56514 1.4362667 1.5808912 1.2574186 1.4704902 -521.56514 0 951200 -521.56515 -521.56515 0.0053294871 0.036062532 0.013592415 -0.033666486 -521.56515 0 951300 -521.56515 -521.56515 -0.0034786838 0.022554064 -0.024646538 -0.0083435777 -521.56515 0 951400 -521.56515 -521.56515 1.384287e-06 -2.594215e-07 2.4929253e-06 1.9193571e-06 -521.56515 0 951494 -521.56515 -521.56515 -5.5216192e-09 -8.8920669e-09 -1.0506558e-08 2.8337676e-09 -521.56515 0 Loop time of 0.657929 on 1 procs for 577 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 = -521.561062443 -521.565149599 -521.565149599 Force two-norm initial, final = 1.47164 1.55082e-11 Force max component initial, final = 1.03908 7.83837e-12 Final line search alpha, max atom move = 1 7.83837e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54961 | 0.54961 | 0.54961 | 0.0 | 83.54 Neigh | 0.035104 | 0.035104 | 0.035104 | 0.0 | 5.34 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.05395 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 951494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951494 -521.60417 -521.60417 -472.62391 -931.26316 193.86687 -680.47544 -521.60417 0 951500 -521.60482 -521.60482 -345.8202 -328.48381 -267.38794 -441.58886 -521.60482 0 951600 -521.6052 -521.6052 2.6467398 2.9231281 2.8136062 2.2034852 -521.6052 0 951700 -521.60522 -521.60522 0.050923278 -0.3810768 -0.78768477 1.3215314 -521.60522 0 951800 -521.60522 -521.60522 0.12594367 -0.072774616 0.50747414 -0.056868498 -521.60522 0 951896 -521.60522 -521.60522 -0.15470223 -0.094292589 -0.16101483 -0.20879927 -521.60522 0 Loop time of 1.04426 on 1 procs for 402 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 = -521.604170311 -521.605219454 -521.605219454 Force two-norm initial, final = 0.878592 0.000233259 Force max component initial, final = 0.694936 0.000155809 Final line search alpha, max atom move = 1 0.000155809 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83413 | 0.83413 | 0.83413 | 0.0 | 79.88 Neigh | 0.092792 | 0.092792 | 0.092792 | 0.0 | 8.89 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 2.76 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.04 Other | | 0.08801 | | | 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: 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 = 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 : 951896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951896 -521.62321 -521.62321 139.89685 -129.28334 357.65887 191.31502 -521.62321 0 951900 -521.62324 -521.62324 -64.731514 -227.34186 71.15307 -38.005749 -521.62324 0 952000 -521.62351 -521.62351 -1.4342159 -5.2906986 7.823109 -6.8350581 -521.62351 0 952100 -521.62352 -521.62352 -0.080180936 -0.22909507 0.28392734 -0.29537508 -521.62352 0 952200 -521.62352 -521.62352 0.0045901285 0.0045448886 0.0029944146 0.0062310822 -521.62352 0 952300 -521.62352 -521.62352 1.4989413e-07 1.6718467e-07 1.4432622e-07 1.3817149e-07 -521.62352 0 952329 -521.62352 -521.62352 -3.0251916e-08 -4.3853316e-08 -4.8722299e-08 1.8198664e-09 -521.62352 0 Loop time of 1.02986 on 1 procs for 433 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 = -521.623205019 -521.623517215 -521.623517215 Force two-norm initial, final = 0.324249 6.77043e-11 Force max component initial, final = 0.26685 3.63499e-11 Final line search alpha, max atom move = 1 3.63499e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86626 | 0.86626 | 0.86626 | 0.0 | 84.12 Neigh | 0.057551 | 0.057551 | 0.057551 | 0.0 | 5.59 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 1.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.04 Other | | 0.09101 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 952329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952329 -521.61448 -521.61448 596.54681 465.8251 440.61813 883.19718 -521.61448 0 952400 -521.61609 -521.61609 -2.3812575 -11.930697 8.1699369 -3.3830119 -521.61609 0 952500 -521.61611 -521.61611 -2.602008 -3.8105583 -3.7840923 -0.21137334 -521.61611 0 952600 -521.61611 -521.61611 0.041592485 0.20282622 -0.14671145 0.068662677 -521.61611 0 952700 -521.61611 -521.61611 0.051324872 0.031895278 0.037047994 0.085031344 -521.61611 0 952800 -521.61611 -521.61611 0.025996389 -0.06086233 -0.00056255002 0.13941405 -521.61611 0 952900 -521.61611 -521.61611 0.0356752 0.062864539 0.01546213 0.028698933 -521.61611 0 953000 -521.61611 -521.61611 0.019268521 0.02619942 0.011578356 0.020027785 -521.61611 0 953100 -521.61611 -521.61611 -2.3694204e-05 0.00017060045 0.00013782424 -0.0003795073 -521.61611 0 953138 -521.61611 -521.61611 3.9106331e-05 4.5419781e-05 2.7094316e-05 4.4804895e-05 -521.61611 0 Loop time of 1.13523 on 1 procs for 809 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 = -521.61447758 -521.616111468 -521.616111468 Force two-norm initial, final = 0.829106 5.17567e-08 Force max component initial, final = 0.658988 3.38966e-08 Final line search alpha, max atom move = 1 3.38966e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93415 | 0.93415 | 0.93415 | 0.0 | 82.29 Neigh | 0.066257 | 0.066257 | 0.066257 | 0.0 | 5.84 Comm | 0.027278 | 0.027278 | 0.027278 | 0.0 | 2.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.1066 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 104 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 : 953138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953138 -521.58354 -521.58354 769.37743 644.58806 397.43593 1266.1083 -521.58354 0 953200 -521.58645 -521.58645 -36.421373 -48.61965 -54.029722 -6.6147451 -521.58645 0 953300 -521.58654 -521.58654 11.593614 6.9634356 8.8257142 18.991693 -521.58654 0 953400 -521.58655 -521.58655 15.415455 14.194821 13.391634 18.659911 -521.58655 0 953500 -521.58655 -521.58655 -0.58018191 -1.2472643 -1.8070985 1.313817 -521.58655 0 953575 -521.58655 -521.58655 0.10195267 0.10584973 0.091484351 0.10852393 -521.58655 0 Loop time of 0.544695 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.583537798 -521.586548998 -521.586548998 Force two-norm initial, final = 1.12048 0.000133092 Force max component initial, final = 0.944884 8.09888e-05 Final line search alpha, max atom move = 1 8.09888e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 75.10 Neigh | 0.075975 | 0.075975 | 0.075975 | 0.0 | 13.95 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 3.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.07 Other | | 0.04112 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 150 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 : 953575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953575 -521.53796 -521.53796 764.48223 589.05465 294.91672 1409.4753 -521.53796 0 953600 -521.54117 -521.54117 -462.6938 -379.92419 -394.94631 -613.21089 -521.54117 0 953700 -521.54155 -521.54155 -92.291658 -87.850702 -139.76752 -49.256755 -521.54155 0 953800 -521.54156 -521.54156 -0.68721798 -0.65588052 -1.0373611 -0.3684123 -521.54156 0 953900 -521.54156 -521.54156 -0.85791882 -0.52346452 -1.6704761 -0.37981577 -521.54156 0 954000 -521.54156 -521.54156 0.0018835551 0.079274344 -0.39241977 0.31879609 -521.54156 0 954100 -521.54156 -521.54156 0.01583431 -0.05617748 0.055103595 0.048576816 -521.54156 0 954200 -521.54156 -521.54156 0.015520817 0.014489804 0.021200661 0.010871986 -521.54156 0 954300 -521.54156 -521.54156 0.056454552 0.046012826 0.08016044 0.043190392 -521.54156 0 954384 -521.54156 -521.54156 8.775074e-08 -9.6681612e-08 1.0346727e-06 -6.7473889e-07 -521.54156 0 Loop time of 0.873547 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.537959982 -521.541556554 -521.541556554 Force two-norm initial, final = 1.18229 5.42452e-09 Force max component initial, final = 1.05216 1.2069e-09 Final line search alpha, max atom move = 1 1.2069e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74488 | 0.74488 | 0.74488 | 0.0 | 85.27 Neigh | 0.030657 | 0.030657 | 0.030657 | 0.0 | 3.51 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 2.84 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.07229 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 954384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954384 -521.48554 -521.48554 729.76084 531.42604 235.45713 1422.3993 -521.48554 0 954400 -521.48847 -521.48847 -116.98269 95.715031 -277.32447 -169.33865 -521.48847 0 954500 -521.48913 -521.48913 -2.5422164 -4.0976896 -5.1931143 1.6641547 -521.48913 0 954600 -521.48913 -521.48913 0.3420806 0.35043711 0.39624153 0.27956316 -521.48913 0 954700 -521.48913 -521.48913 0.070576426 0.023744304 -0.010240649 0.19822562 -521.48913 0 954800 -521.48913 -521.48913 0.14980216 0.2136904 0.17847377 0.05724232 -521.48913 0 954900 -521.48913 -521.48913 0.00018739998 0.00096422445 -2.3408127e-05 -0.00037861637 -521.48913 0 955000 -521.48913 -521.48913 -6.627886e-07 -1.4070473e-05 8.0797519e-06 4.0023557e-06 -521.48913 0 955100 -521.48913 -521.48913 1.1555075e-07 1.038259e-07 1.6086454e-07 8.1961808e-08 -521.48913 0 955133 -521.48913 -521.48913 8.3884398e-08 -1.1700374e-08 2.5828229e-07 5.0712731e-09 -521.48913 0 Loop time of 0.943992 on 1 procs for 749 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 = -521.485543498 -521.48913409 -521.48913409 Force two-norm initial, final = 1.16699 1.94699e-10 Force max component initial, final = 1.06211 1.92935e-10 Final line search alpha, max atom move = 1 1.92935e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81579 | 0.81579 | 0.81579 | 0.0 | 86.42 Neigh | 0.031933 | 0.031933 | 0.031933 | 0.0 | 3.38 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 2.59 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.07092 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 955133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955133 -521.43409 -521.43409 702.74406 540.09831 246.24144 1321.8924 -521.43409 0 955200 -521.43714 -521.43714 -11.21001 -25.228041 1.6495944 -10.051584 -521.43714 0 955300 -521.43719 -521.43719 -2.6645922 -10.824792 5.7189753 -2.8879596 -521.43719 0 955400 -521.43719 -521.43719 0.043511462 -0.095359463 0.15066754 0.075226314 -521.43719 0 955418 -521.43719 -521.43719 0.041756936 -0.080621663 0.11399535 0.091897122 -521.43719 0 Loop time of 0.346546 on 1 procs for 285 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 = -521.434092482 -521.437192493 -521.437192493 Force two-norm initial, final = 1.09914 0.000172962 Force max component initial, final = 0.98734 8.51775e-05 Final line search alpha, max atom move = 1 8.51775e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28487 | 0.28487 | 0.28487 | 0.0 | 82.20 Neigh | 0.023774 | 0.023774 | 0.023774 | 0.0 | 6.86 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 2.90 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.08 Other | | 0.0275 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 955418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955418 -521.38894 -521.38894 616.30469 513.21718 264.12463 1071.5723 -521.38894 0 955500 -521.39103 -521.39103 109.11015 60.952592 169.43297 96.944901 -521.39103 0 955600 -521.39104 -521.39104 -0.97578398 -1.0445989 -0.76916855 -1.1135844 -521.39104 0 955700 -521.39104 -521.39104 0.033699853 0.025767346 0.33235757 -0.25702535 -521.39104 0 955800 -521.39104 -521.39104 -0.017809821 -0.017051958 -0.019504367 -0.016873139 -521.39104 0 955900 -521.39104 -521.39104 -3.7150053e-06 -2.0548436e-06 -5.0911168e-06 -3.9990554e-06 -521.39104 0 955992 -521.39104 -521.39104 2.0982938e-08 5.8603349e-09 1.7430033e-08 3.9658445e-08 -521.39104 0 Loop time of 0.997278 on 1 procs for 574 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 = -521.388940836 -521.391041138 -521.391041138 Force two-norm initial, final = 0.922392 4.02261e-11 Force max component initial, final = 0.800598 2.96292e-11 Final line search alpha, max atom move = 1 2.96292e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85786 | 0.85786 | 0.85786 | 0.0 | 86.02 Neigh | 0.040685 | 0.040685 | 0.040685 | 0.0 | 4.08 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 2.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.07735 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 955992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955992 -521.35081 -521.35081 426.18383 350.55023 226.52157 701.47969 -521.35081 0 956000 -521.35142 -521.35142 210.6828 125.27541 52.295466 454.47753 -521.35142 0 956100 -521.35177 -521.35177 -4.7365675 -10.3658 0.52788518 -4.3717874 -521.35177 0 956200 -521.35178 -521.35178 -1.3081168 -1.2073503 -2.6063061 -0.11069402 -521.35178 0 956300 -521.35178 -521.35178 -0.034247035 -0.045547195 -0.015489587 -0.041704322 -521.35178 0 956400 -521.35178 -521.35178 -0.0031360401 -0.0029677872 -0.0035031972 -0.0029371358 -521.35178 0 956500 -521.35178 -521.35178 -1.2421264e-06 -1.966579e-06 -6.94793e-07 -1.0650072e-06 -521.35178 0 956549 -521.35178 -521.35178 5.6857518e-08 1.379503e-08 3.589623e-08 1.2088129e-07 -521.35178 0 Loop time of 0.762523 on 1 procs for 557 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 = -521.350814542 -521.351777188 -521.351777188 Force two-norm initial, final = 0.6187 9.73569e-11 Force max component initial, final = 0.524222 9.03355e-11 Final line search alpha, max atom move = 1 9.03355e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.65549 | 0.65549 | 0.0 | 85.96 Neigh | 0.034635 | 0.034635 | 0.034635 | 0.0 | 4.54 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 2.48 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.07 Other | | 0.05277 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 956549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956549 -521.31782 -521.31782 189.70573 92.569126 146.37393 330.17412 -521.31782 0 956600 -521.31803 -521.31803 -25.086389 -35.88188 -37.723952 -1.653334 -521.31803 0 956700 -521.31804 -521.31804 0.60316299 0.68432836 0.86503373 0.26012689 -521.31804 0 956800 -521.31805 -521.31805 0.20805238 0.24974062 0.23903466 0.13538185 -521.31805 0 956900 -521.31805 -521.31805 0.093749983 0.086875004 0.092744347 0.1016306 -521.31805 0 956948 -521.31805 -521.31805 0.00013866608 0.00073967327 -0.00037282666 4.9151647e-05 -521.31805 0 Loop time of 0.531853 on 1 procs for 399 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 = -521.317819023 -521.318045007 -521.318045007 Force two-norm initial, final = 0.282898 3.88512e-06 Force max component initial, final = 0.246784 9.91993e-07 Final line search alpha, max atom move = 1 9.91993e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42811 | 0.42811 | 0.42811 | 0.0 | 80.49 Neigh | 0.052433 | 0.052433 | 0.052433 | 0.0 | 9.86 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.57 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.03721 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 956948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956948 -521.28926 -521.28926 8.6742924 -125.7818 67.079316 84.725361 -521.28926 0 957000 -521.28928 -521.28928 0.24140167 -0.43528579 -0.45774615 1.6172369 -521.28928 0 957100 -521.28928 -521.28928 0.005534641 0.028026639 -0.026291452 0.014868735 -521.28928 0 957200 -521.28928 -521.28928 0.003615169 0.039329126 -0.010709082 -0.017774537 -521.28928 0 957300 -521.28928 -521.28928 0.00080053922 0.067963596 -0.10235858 0.036796598 -521.28928 0 957400 -521.28928 -521.28928 -1.1916968e-05 -1.5654365e-05 -1.0670813e-05 -9.4257245e-06 -521.28928 0 957491 -521.28928 -521.28928 1.819241e-08 -1.9189296e-08 3.1906971e-08 4.1859556e-08 -521.28928 0 Loop time of 0.620051 on 1 procs for 543 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 = -521.289259149 -521.289276076 -521.289276076 Force two-norm initial, final = 0.124745 1.21652e-10 Force max component initial, final = 0.094021 3.31735e-11 Final line search alpha, max atom move = 1 3.31735e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53615 | 0.53615 | 0.53615 | 0.0 | 86.47 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.14 Comm | 0.029528 | 0.029528 | 0.029528 | 0.0 | 4.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.05296 | | | 8.54 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 = 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 : 957491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957491 -521.26708 -521.26708 -49.497115 -193.00124 20.77528 23.734617 -521.26708 0 957500 -521.26716 -521.26716 -2.1067563 -17.012482 14.10702 -3.4148067 -521.26716 0 957600 -521.26717 -521.26717 0.39419194 1.2674766 -0.33901133 0.2541106 -521.26717 0 957700 -521.26717 -521.26717 -0.021108643 -0.29368111 0.0871996 0.14315558 -521.26717 0 957800 -521.26717 -521.26717 -0.66588683 -0.62417108 -0.87299707 -0.50049234 -521.26717 0 957900 -521.26717 -521.26717 -0.39350476 -0.3667346 -0.33423439 -0.47954528 -521.26717 0 958000 -521.26717 -521.26717 -0.0026060434 -0.0042695361 -0.0022955192 -0.001253075 -521.26717 0 958100 -521.26717 -521.26717 -5.3835438e-05 -5.3011204e-05 -4.8580341e-05 -5.9914768e-05 -521.26717 0 958109 -521.26717 -521.26717 5.7309711e-06 4.2927848e-06 7.9930719e-06 4.9070566e-06 -521.26717 0 Loop time of 0.635177 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267084362 -521.267169297 -521.267169297 Force two-norm initial, final = 0.151915 1.71667e-08 Force max component initial, final = 0.144268 5.97448e-09 Final line search alpha, max atom move = 1 5.97448e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55201 | 0.55201 | 0.55201 | 0.0 | 86.91 Neigh | 0.010174 | 0.010174 | 0.010174 | 0.0 | 1.60 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05438 | | | 8.56 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: 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 = 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 : 958109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958109 -521.25467 -521.25467 15.789719 -86.298992 28.561699 105.10645 -521.25467 0 958200 -521.25487 -521.25487 -0.27172701 -0.4027967 -1.1215167 0.70913237 -521.25487 0 958300 -521.25487 -521.25487 -0.56454461 -0.037597746 1.2659862 -2.9220223 -521.25487 0 958400 -521.25487 -521.25487 -0.019307699 -0.023787637 -0.017540624 -0.016594836 -521.25487 0 958474 -521.25487 -521.25487 0.0037084082 0.003385298 0.0040203238 0.0037196029 -521.25487 0 Loop time of 0.386493 on 1 procs for 365 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 = -521.254669968 -521.254867524 -521.254867524 Force two-norm initial, final = 0.12263 4.81567e-06 Force max component initial, final = 0.0785644 3.00501e-06 Final line search alpha, max atom move = 1 3.00501e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33287 | 0.33287 | 0.33287 | 0.0 | 86.13 Neigh | 0.0091505 | 0.0091505 | 0.0091505 | 0.0 | 2.37 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 2.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.033 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 958474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958474 -521.25404 -521.25404 128.85256 95.180052 86.46434 204.91328 -521.25404 0 958500 -521.25433 -521.25433 1.6710616 0.27601197 1.8225822 2.9145905 -521.25433 0 958600 -521.25433 -521.25433 2.8641752 2.5113139 2.8277804 3.2534313 -521.25433 0 958700 -521.25433 -521.25433 0.56597218 0.716709 0.51023935 0.47096818 -521.25433 0 958800 -521.25433 -521.25433 0.041685153 0.083307298 -0.097276732 0.13902489 -521.25433 0 958900 -521.25433 -521.25433 -0.053254981 -0.073777987 -0.064191431 -0.021795525 -521.25433 0 959000 -521.25433 -521.25433 -0.021385942 -0.042874519 -0.0031828341 -0.018100473 -521.25433 0 959100 -521.25433 -521.25433 -0.025164779 -0.02348729 -0.010878019 -0.041129028 -521.25433 0 959200 -521.25433 -521.25433 0.00029058085 0.00057687904 0.00017986755 0.00011499597 -521.25433 0 959300 -521.25433 -521.25433 -4.3221676e-07 3.3839e-07 -1.3221982e-06 -3.1284206e-07 -521.25433 0 959359 -521.25433 -521.25433 -6.3642765e-08 -7.6042212e-08 -6.8523342e-08 -4.6362742e-08 -521.25433 0 Loop time of 1.00229 on 1 procs for 885 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 = -521.254043997 -521.254328127 -521.254328127 Force two-norm initial, final = 0.197918 8.9323e-11 Force max component initial, final = 0.153165 5.68398e-11 Final line search alpha, max atom move = 1 5.68398e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88123 | 0.88123 | 0.88123 | 0.0 | 87.92 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 1.60 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.57 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.07825 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 959359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959359 -521.26348 -521.26348 182.57239 193.86338 151.19893 202.65486 -521.26348 0 959400 -521.26384 -521.26384 -2.0398232 -2.3143556 -2.2203388 -1.5847753 -521.26384 0 959500 -521.26384 -521.26384 -0.26343406 -0.15615566 -0.27050301 -0.3636435 -521.26384 0 959600 -521.26384 -521.26384 -0.031675519 -0.017521652 -0.044988732 -0.032516173 -521.26384 0 959700 -521.26384 -521.26384 -0.010011749 -0.0074991556 0.0019710965 -0.024507188 -521.26384 0 959800 -521.26384 -521.26384 -2.185538e-07 -0.000115706 0.00025918081 -0.00014413047 -521.26384 0 959900 -521.26384 -521.26384 -4.2731273e-08 -3.1813273e-08 -4.4047779e-08 -5.2332767e-08 -521.26384 0 959906 -521.26384 -521.26384 -4.830841e-09 -1.2424217e-09 1.4491665e-08 -2.7741766e-08 -521.26384 0 Loop time of 0.595075 on 1 procs for 547 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 = -521.263477644 -521.263843886 -521.263843886 Force two-norm initial, final = 0.254717 3.70966e-11 Force max component initial, final = 0.151478 2.07364e-11 Final line search alpha, max atom move = 1 2.07364e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50235 | 0.50235 | 0.50235 | 0.0 | 84.42 Neigh | 0.010031 | 0.010031 | 0.010031 | 0.0 | 1.69 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.06565 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 959906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959906 -521.27776 -521.27776 109.78679 111.42495 148.98426 68.951149 -521.27776 0 960000 -521.27827 -521.27827 -0.85147763 7.0018566 -9.0588111 -0.49747837 -521.27827 0 960100 -521.27827 -521.27827 1.212262 2.7827238 -1.6477254 2.5017875 -521.27827 0 960200 -521.27827 -521.27827 0.63140134 -0.088171828 0.53881329 1.4435626 -521.27827 0 960300 -521.27827 -521.27827 0.57986349 -0.34551295 1.2652214 0.819882 -521.27827 0 960400 -521.27827 -521.27827 0.32133333 0.35466269 -0.044621233 0.65395853 -521.27827 0 960500 -521.27827 -521.27827 0.17556481 0.2679996 0.080817957 0.17787689 -521.27827 0 960600 -521.27827 -521.27827 0.12610004 0.18226708 0.078268642 0.11776441 -521.27827 0 960700 -521.27827 -521.27827 -0.0090373737 -0.087468247 0.017644065 0.042712061 -521.27827 0 960800 -521.27827 -521.27827 -1.0628275e-06 1.9245184e-07 4.9615156e-06 -8.34245e-06 -521.27827 0 960900 -521.27827 -521.27827 -3.9630906e-07 -5.0788191e-07 -4.1848051e-07 -2.6256475e-07 -521.27827 0 960907 -521.27827 -521.27827 2.8228196e-08 2.8783195e-08 2.5414142e-08 3.0487251e-08 -521.27827 0 Loop time of 1.24893 on 1 procs for 1001 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 = -521.277758368 -521.278273472 -521.278273472 Force two-norm initial, final = 0.178327 4.34927e-11 Force max component initial, final = 0.111363 2.27892e-11 Final line search alpha, max atom move = 1 2.27892e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 88.29 Neigh | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.26 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 2.48 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.08 Other | | 0.09825 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 960907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960907 -521.29069 -521.29069 -48.256663 -73.765709 50.058392 -121.06267 -521.29069 0 961000 -521.29141 -521.29141 5.9988699 7.4840649 8.4021226 2.1104224 -521.29141 0 961100 -521.29141 -521.29141 -0.061496784 0.28207473 -0.03261913 -0.43394595 -521.29141 0 961200 -521.29141 -521.29141 0.16463087 0.11098759 0.36536191 0.017543111 -521.29141 0 961300 -521.29141 -521.29141 -6.3925571e-06 -0.0020923287 0.0014658834 0.00060726768 -521.29141 0 961400 -521.29141 -521.29141 1.5366781e-06 1.1360645e-06 1.9735185e-06 1.5004514e-06 -521.29141 0 961494 -521.29141 -521.29141 -3.5507079e-08 -3.5932847e-08 -2.0440235e-08 -5.0148153e-08 -521.29141 0 Loop time of 0.835278 on 1 procs for 587 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 = -521.290685038 -521.291407738 -521.291407738 Force two-norm initial, final = 0.153507 5.07676e-11 Force max component initial, final = 0.0904892 3.74843e-11 Final line search alpha, max atom move = 1 3.74843e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71886 | 0.71886 | 0.71886 | 0.0 | 86.06 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.45 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 2.31 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.07 Other | | 0.06765 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 961494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961494 -521.29765 -521.29765 -168.73913 -150.78045 -104.6307 -250.80623 -521.29765 0 961500 -521.29816 -521.29816 -240.10279 -270.81808 -271.72302 -177.76726 -521.29816 0 961600 -521.29838 -521.29838 -5.7122197 -11.210008 -12.460211 6.5335598 -521.29838 0 961700 -521.29838 -521.29838 -0.60696803 -0.97090853 0.304123 -1.1541185 -521.29838 0 961800 -521.29838 -521.29838 0.013721591 0.020912607 0.0079750544 0.01227711 -521.29838 0 961900 -521.29838 -521.29838 -0.0014518776 -0.0019631829 -0.0011889996 -0.0012034502 -521.29838 0 962000 -521.29838 -521.29838 5.8155358e-07 6.5290639e-07 -1.5951417e-06 2.6868961e-06 -521.29838 0 962082 -521.29838 -521.29838 2.8266084e-08 2.8110977e-08 3.4378718e-08 2.2308557e-08 -521.29838 0 Loop time of 0.709752 on 1 procs for 588 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 = -521.29765237 -521.298379634 -521.298379634 Force two-norm initial, final = 0.251147 4.72665e-11 Force max component initial, final = 0.187449 2.56908e-11 Final line search alpha, max atom move = 1 2.56908e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 85.49 Neigh | 0.029147 | 0.029147 | 0.029147 | 0.0 | 4.11 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 2.66 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.0542 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 962082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962082 -521.29676 -521.29676 -155.97813 23.851378 -231.03257 -260.7532 -521.29676 0 962100 -521.29706 -521.29706 -71.095387 -28.745096 -87.19066 -97.350405 -521.29706 0 962200 -521.29713 -521.29713 7.2294962 8.575641 8.2609655 4.8518822 -521.29713 0 962300 -521.29713 -521.29713 0.02005588 -0.26857538 -0.011806352 0.34054938 -521.29713 0 962386 -521.29713 -521.29713 -0.2894307 -0.38711186 -0.16834532 -0.3128349 -521.29713 0 Loop time of 0.362521 on 1 procs for 304 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 = -521.296757867 -521.297131739 -521.297131739 Force two-norm initial, final = 0.268023 0.000427282 Force max component initial, final = 0.194857 0.000289233 Final line search alpha, max atom move = 1 0.000289233 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27973 | 0.27973 | 0.27973 | 0.0 | 77.16 Neigh | 0.030763 | 0.030763 | 0.030763 | 0.0 | 8.49 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 6.47 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02819 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 962386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962386 -521.28908 -521.28908 -31.613007 353.04046 -271.77204 -176.10744 -521.28908 0 962400 -521.28914 -521.28914 -37.133752 -36.229817 -35.400013 -39.771425 -521.28914 0 962500 -521.28916 -521.28916 -0.077963579 -0.36184116 -0.20976078 0.3377112 -521.28916 0 962600 -521.28916 -521.28916 0.20193104 0.20503664 0.20777056 0.19298592 -521.28916 0 962646 -521.28916 -521.28916 0.18243606 0.14427497 0.20529957 0.19773365 -521.28916 0 Loop time of 0.316738 on 1 procs for 260 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 = -521.289075852 -521.289155101 -521.289155101 Force two-norm initial, final = 0.358644 0.000244715 Force max component initial, final = 0.263792 0.00015341 Final line search alpha, max atom move = 1 0.00015341 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27568 | 0.27568 | 0.27568 | 0.0 | 87.04 Neigh | 0.0087659 | 0.0087659 | 0.0087659 | 0.0 | 2.77 Comm | 0.0081203 | 0.0081203 | 0.0081203 | 0.0 | 2.56 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.07 Other | | 0.02389 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 962646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962646 -521.2784 -521.2784 60.367936 482.55771 -239.47888 -61.975019 -521.2784 0 962700 -521.2787 -521.2787 -5.0867645 -10.734696 -8.8114746 4.2858773 -521.2787 0 962800 -521.2787 -521.2787 0.4993039 0.39966992 0.76290871 0.33533306 -521.2787 0 962900 -521.2787 -521.2787 0.2906803 0.73922603 0.044351095 0.088463774 -521.2787 0 963000 -521.2787 -521.2787 -0.030090266 -0.13572773 0.026093273 0.019363662 -521.2787 0 963100 -521.2787 -521.2787 0.005369063 0.0062863456 0.0074521322 0.0023687112 -521.2787 0 963200 -521.2787 -521.2787 1.0443739e-05 9.3807268e-05 -0.00016884178 0.00010636573 -521.2787 0 963300 -521.2787 -521.2787 7.4933958e-05 5.9420602e-05 8.1559701e-05 8.382157e-05 -521.2787 0 963400 -521.2787 -521.2787 7.1767709e-08 -2.5127614e-06 2.8735622e-06 -1.4549766e-07 -521.2787 0 963472 -521.2787 -521.2787 4.9217441e-09 -1.8575301e-08 1.2670878e-08 2.0669655e-08 -521.2787 0 Loop time of 0.908299 on 1 procs for 826 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 = -521.278395149 -521.27870462 -521.27870462 Force two-norm initial, final = 0.411898 2.46908e-11 Force max component initial, final = 0.360557 1.5445e-11 Final line search alpha, max atom move = 1 1.5445e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78337 | 0.78337 | 0.78337 | 0.0 | 86.25 Neigh | 0.014551 | 0.014551 | 0.014551 | 0.0 | 1.60 Comm | 0.02396 | 0.02396 | 0.02396 | 0.0 | 2.64 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.08 Other | | 0.08551 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 963472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963472 -521.26865 -521.26865 21.756828 198.64303 -181.19505 47.822501 -521.26865 0 963500 -521.26953 -521.26953 24.014833 -36.225243 14.700442 93.5693 -521.26953 0 963600 -521.26955 -521.26955 1.2245339 1.0283348 1.693174 0.95209288 -521.26955 0 963700 -521.26955 -521.26955 -0.41952131 -0.32107193 -0.35673177 -0.58076024 -521.26955 0 963800 -521.26955 -521.26955 -0.096345051 -0.17141618 -0.098828443 -0.018790535 -521.26955 0 963900 -521.26955 -521.26955 -0.0013834027 -0.0012698752 -0.0014457499 -0.001434583 -521.26955 0 963995 -521.26955 -521.26955 3.8540085e-08 8.5307481e-06 -1.8469145e-05 1.0054017e-05 -521.26955 0 Loop time of 0.57395 on 1 procs for 523 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 = -521.268653694 -521.269554742 -521.269554742 Force two-norm initial, final = 0.241342 1.70272e-08 Force max component initial, final = 0.14843 1.38025e-08 Final line search alpha, max atom move = 1 1.38025e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 85.16 Neigh | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.44 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.86 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.04832 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 963995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963995 -521.26036 -521.26036 -46.160362 -228.01587 -121.00211 210.5369 -521.26036 0 964000 -521.26174 -521.26174 -470.99466 -582.82933 -512.2594 -317.89523 -521.26174 0 964100 -521.26208 -521.26208 1.1838358 1.0475583 1.3977942 1.1061549 -521.26208 0 964200 -521.26208 -521.26208 0.50600702 0.42515583 0.095851792 0.99701345 -521.26208 0 964300 -521.26208 -521.26208 -0.0040653978 -0.014582465 -0.020716012 0.023102283 -521.26208 0 964381 -521.26208 -521.26208 0.017260802 0.01176411 0.021839445 0.01817885 -521.26208 0 Loop time of 0.417777 on 1 procs for 386 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 = -521.260359287 -521.262081156 -521.262081156 Force two-norm initial, final = 0.304544 2.29899e-05 Force max component initial, final = 0.170393 1.63221e-05 Final line search alpha, max atom move = 1 1.63221e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33698 | 0.33698 | 0.33698 | 0.0 | 80.66 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 8.01 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 3.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.08 Other | | 0.03386 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 964381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964381 -521.25112 -521.25112 34.516399 -314.45592 -69.528049 487.53316 -521.25112 0 964400 -521.25386 -521.25386 -32.130698 -29.64839 -36.940945 -29.802757 -521.25386 0 964500 -521.25409 -521.25409 -13.114613 -7.0272455 -8.98433 -23.332263 -521.25409 0 964600 -521.2541 -521.2541 -0.98920992 -0.80210426 -0.79346139 -1.3720641 -521.2541 0 964700 -521.2541 -521.2541 0.79677609 0.53964367 0.89482705 0.95585755 -521.2541 0 964747 -521.2541 -521.2541 0.011616498 -0.030726608 0.017223763 0.04835234 -521.2541 0 Loop time of 0.805415 on 1 procs for 366 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 = -521.251118641 -521.25410206 -521.25410206 Force two-norm initial, final = 0.491585 5.31416e-05 Force max component initial, final = 0.364365 3.61325e-05 Final line search alpha, max atom move = 1 3.61325e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64968 | 0.64968 | 0.64968 | 0.0 | 80.66 Neigh | 0.088791 | 0.088791 | 0.088791 | 0.0 | 11.02 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.05029 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 126 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 : 964747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964747 -521.23844 -521.23844 252.67601 -22.275881 -32.266241 812.57016 -521.23844 0 964800 -521.24289 -521.24289 11.594972 36.015111 -13.719336 12.489142 -521.24289 0 964900 -521.24296 -521.24296 -4.1828668 -7.9210936 -7.1386727 2.5111659 -521.24296 0 965000 -521.24296 -521.24296 -0.45511619 -0.43257318 -0.34625156 -0.58652382 -521.24296 0 965100 -521.24296 -521.24296 1.5767754 2.222012 1.0988981 1.4094162 -521.24296 0 965200 -521.24296 -521.24296 -0.00068467548 -0.00085465275 -0.0012401518 4.0778071e-05 -521.24296 0 965300 -521.24296 -521.24296 -5.2209129e-07 -6.2421997e-06 7.4142983e-06 -2.7383724e-06 -521.24296 0 965400 -521.24296 -521.24296 -4.080775e-08 -4.8465476e-08 -2.1631457e-08 -5.2326316e-08 -521.24296 0 965462 -521.24296 -521.24296 2.2371759e-09 1.75726e-09 2.777781e-09 2.1764866e-09 -521.24296 0 Loop time of 1.06347 on 1 procs for 715 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 = -521.238444482 -521.242960581 -521.242960581 Force two-norm initial, final = 0.667116 3.49842e-12 Force max component initial, final = 0.607377 2.07681e-12 Final line search alpha, max atom move = 1 2.07681e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91907 | 0.91907 | 0.91907 | 0.0 | 86.42 Neigh | 0.044561 | 0.044561 | 0.044561 | 0.0 | 4.19 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 2.41 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.07323 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 965462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965462 -521.22145 -521.22145 411.57673 246.94557 -28.553372 1016.338 -521.22145 0 965500 -521.22665 -521.22665 -8.0623902 16.493593 -45.427818 4.7470553 -521.22665 0 965600 -521.22686 -521.22686 -0.90920724 -2.1349272 -1.7531236 1.1604291 -521.22686 0 965700 -521.22686 -521.22686 -1.1903545 -1.2576287 0.092542238 -2.405977 -521.22686 0 965800 -521.22686 -521.22686 -0.54793055 -0.23483068 -0.82655818 -0.58240279 -521.22686 0 965900 -521.22686 -521.22686 -0.2862337 -0.3335557 0.26725768 -0.79240309 -521.22686 0 966000 -521.22686 -521.22686 -0.30577606 -0.36255585 -0.27690579 -0.27786654 -521.22686 0 966100 -521.22686 -521.22686 -0.32094739 0.33260236 -0.56140516 -0.73403936 -521.22686 0 966200 -521.22686 -521.22686 0.017209804 0.031240672 -0.020833394 0.041222134 -521.22686 0 966300 -521.22686 -521.22686 0.034152268 0.035450675 0.033453987 0.033552141 -521.22686 0 966400 -521.22686 -521.22686 -1.7409447e-06 3.9740026e-06 -6.6035509e-06 -2.5932858e-06 -521.22686 0 966500 -521.22686 -521.22686 6.9163273e-09 6.5326429e-08 -8.0329375e-09 -3.654451e-08 -521.22686 0 966508 -521.22686 -521.22686 2.6509364e-08 4.2421745e-08 1.4081013e-08 2.3025334e-08 -521.22686 0 Loop time of 1.26743 on 1 procs for 1046 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 = -521.22145247 -521.226858581 -521.226858581 Force two-norm initial, final = 0.837655 3.97069e-11 Force max component initial, final = 0.759862 3.17264e-11 Final line search alpha, max atom move = 1 3.17264e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 83.04 Neigh | 0.049899 | 0.049899 | 0.049899 | 0.0 | 3.94 Comm | 0.053134 | 0.053134 | 0.053134 | 0.0 | 4.19 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.09 Other | | 0.1106 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 966508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966508 -521.20015 -521.20015 382.97242 212.64065 -66.937494 1003.2141 -521.20015 0 966600 -521.20509 -521.20509 -69.203027 -49.395504 -139.34823 -18.865344 -521.20509 0 966700 -521.20514 -521.20514 1.3015314 1.4583196 1.4195804 1.0266943 -521.20514 0 966800 -521.20514 -521.20514 0.15841729 0.25815509 0.25948439 -0.042387627 -521.20514 0 966900 -521.20514 -521.20514 -0.00010111216 -0.0010628893 0.0007053677 5.4185136e-05 -521.20514 0 966968 -521.20514 -521.20514 3.2036277e-08 1.5317636e-08 2.3745741e-08 5.7045456e-08 -521.20514 0 Loop time of 0.581393 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.200145135 -521.205138282 -521.205138282 Force two-norm initial, final = 0.821602 6.01284e-11 Force max component initial, final = 0.750255 4.26589e-11 Final line search alpha, max atom move = 1 4.26589e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46054 | 0.46054 | 0.46054 | 0.0 | 79.21 Neigh | 0.053643 | 0.053643 | 0.053643 | 0.0 | 9.23 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.18 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.08 Other | | 0.04818 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 101 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 : 966968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966968 -521.22385 -521.22385 -150.27293 -207.2794 212.73534 -456.27473 -521.22385 0 967000 -521.2243 -521.2243 -4.0630646 -8.8636322 3.5006057 -6.8261671 -521.2243 0 967100 -521.22434 -521.22434 0.86072802 1.2028375 2.1159752 -0.73662867 -521.22434 0 967200 -521.22434 -521.22434 0.32721763 0.13600287 0.68091702 0.164733 -521.22434 0 967300 -521.22434 -521.22434 0.064506416 0.09325352 0.034974736 0.06529099 -521.22434 0 967400 -521.22434 -521.22434 -0.082663043 -0.077047538 -0.070230102 -0.10071149 -521.22434 0 967500 -521.22434 -521.22434 -0.033075483 0.11913347 -0.15305883 -0.065301082 -521.22434 0 967600 -521.22434 -521.22434 -0.0057132678 -0.011391514 0.024954212 -0.030702501 -521.22434 0 967613 -521.22434 -521.22434 0.0065103994 0.014789126 0.035305297 -0.030563225 -521.22434 0 Loop time of 0.853801 on 1 procs for 645 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 = -521.223846211 -521.224340588 -521.224340588 Force two-norm initial, final = 0.414072 4.69453e-05 Force max component initial, final = 0.341313 2.64051e-05 Final line search alpha, max atom move = 1 2.64051e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72887 | 0.72887 | 0.72887 | 0.0 | 85.37 Neigh | 0.032902 | 0.032902 | 0.032902 | 0.0 | 3.85 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 2.67 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.06838 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 967613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967613 -521.19593 -521.19593 203.93353 -113.32668 -92.463006 817.59029 -521.19593 0 967700 -521.19948 -521.19948 -7.7959948 -9.1805535 11.870688 -26.078119 -521.19948 0 967800 -521.19951 -521.19951 3.3794843 3.5975537 2.8471296 3.6937697 -521.19951 0 967900 -521.19951 -521.19951 -0.0038665019 -0.00065582844 -0.005172796 -0.0057708812 -521.19951 0 968000 -521.19951 -521.19951 -7.4257572e-07 -9.533358e-08 -1.2753219e-06 -8.5707164e-07 -521.19951 0 968075 -521.19951 -521.19951 -4.1031266e-08 6.3934135e-08 -1.0922165e-07 -7.7806285e-08 -521.19951 0 Loop time of 0.573523 on 1 procs for 462 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 = -521.195932358 -521.199505661 -521.199505661 Force two-norm initial, final = 0.6706 1.12021e-10 Force max component initial, final = 0.611538 8.17105e-11 Final line search alpha, max atom move = 1 8.17105e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46346 | 0.46346 | 0.46346 | 0.0 | 80.81 Neigh | 0.044908 | 0.044908 | 0.044908 | 0.0 | 7.83 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 3.09 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.04688 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 88 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 : 968075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968075 -521.16851 -521.16851 -4.1187865 -393.7282 -155.09355 536.46539 -521.16851 0 968100 -521.17071 -521.17071 -168.792 -201.40275 -199.34432 -105.62893 -521.17071 0 968200 -521.1708 -521.1708 -2.3791165 -1.6143182 -3.00983 -2.5132014 -521.1708 0 968300 -521.1708 -521.1708 0.88969658 1.1084916 1.0601283 0.50046989 -521.1708 0 968400 -521.1708 -521.1708 0.046512969 -0.14929779 0.37004167 -0.081204975 -521.1708 0 968500 -521.1708 -521.1708 -1.0584357 -1.0119424 -1.5350432 -0.62832149 -521.1708 0 968600 -521.1708 -521.1708 -0.29334084 -0.48363134 -0.45080044 0.054409273 -521.1708 0 968700 -521.1708 -521.1708 -0.44858011 -0.39325891 -0.58739595 -0.36508546 -521.1708 0 968800 -521.1708 -521.1708 0.0023759838 -0.037177294 -0.007687665 0.05199291 -521.1708 0 968900 -521.1708 -521.1708 -0.00014730537 0.0057698487 -0.0027526124 -0.0034591524 -521.1708 0 969000 -521.1708 -521.1708 -1.1390033e-06 -5.5373316e-06 1.6779645e-05 -1.4659323e-05 -521.1708 0 969100 -521.1708 -521.1708 9.6701798e-07 -6.5473714e-07 1.4581786e-06 2.0976124e-06 -521.1708 0 969112 -521.1708 -521.1708 -1.4548391e-06 -1.0068533e-06 -8.28909e-07 -2.528755e-06 -521.1708 0 Loop time of 1.26182 on 1 procs for 1037 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 = -521.168511571 -521.170800219 -521.170800219 Force two-norm initial, final = 0.552802 2.32421e-09 Force max component initial, final = 0.401334 1.89157e-09 Final line search alpha, max atom move = 1 1.89157e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 84.68 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 2.12 Comm | 0.040755 | 0.040755 | 0.040755 | 0.0 | 3.23 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.1245 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 969112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969112 -521.1382 -521.1382 -152.30339 -543.94421 -195.34577 282.37982 -521.1382 0 969200 -521.13957 -521.13957 14.696108 24.376243 5.114144 14.597938 -521.13957 0 969300 -521.13957 -521.13957 -1.1794479 0.6204552 -3.1210607 -1.0377382 -521.13957 0 969400 -521.13957 -521.13957 -0.79282786 -1.714336 -0.65467147 -0.0094761275 -521.13957 0 969500 -521.13957 -521.13957 -0.052038274 0.1560486 -0.27014302 -0.042020398 -521.13957 0 969600 -521.13957 -521.13957 -3.7640066e-05 -2.7355807e-05 -2.7750391e-06 -8.2789352e-05 -521.13957 0 969700 -521.13957 -521.13957 7.7361615e-08 1.1722907e-07 9.5007179e-08 1.9848597e-08 -521.13957 0 969789 -521.13957 -521.13957 -2.0766159e-09 -1.9006841e-08 -4.4812616e-10 1.3225119e-08 -521.13957 0 Loop time of 0.708488 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.138202183 -521.139574807 -521.139574807 Force two-norm initial, final = 0.510818 2.01628e-11 Force max component initial, final = 0.40697 1.4223e-11 Final line search alpha, max atom move = 1 1.4223e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60952 | 0.60952 | 0.60952 | 0.0 | 86.03 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.23 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 2.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06174 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 969789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969789 -521.10626 -521.10626 -210.18648 -553.62384 -214.66819 137.73259 -521.10626 0 969800 -521.10702 -521.10702 207.72542 189.24675 377.69874 56.230779 -521.10702 0 969900 -521.10708 -521.10708 -2.0844289 -1.7607595 -1.6021619 -2.8903653 -521.10708 0 970000 -521.10708 -521.10708 -1.0915474 -0.5436229 -0.5461974 -2.184822 -521.10708 0 970100 -521.10708 -521.10708 -0.35674799 -0.22522117 -0.1223222 -0.7227006 -521.10708 0 970200 -521.10708 -521.10708 -0.00091641306 -0.013865443 0.0036373255 0.0074788783 -521.10708 0 970300 -521.10708 -521.10708 -1.6811867e-05 -1.6148956e-05 -3.1885994e-05 -2.400651e-06 -521.10708 0 970400 -521.10708 -521.10708 -1.8059536e-07 -8.2518325e-07 2.0223845e-06 -1.7389874e-06 -521.10708 0 970500 -521.10708 -521.10708 -6.5642959e-09 -1.4084846e-07 6.4177564e-08 5.6978011e-08 -521.10708 0 970550 -521.10708 -521.10708 7.653589e-09 4.4987926e-09 1.4372547e-08 4.089427e-09 -521.10708 0 Loop time of 0.923006 on 1 procs for 761 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 = -521.106257739 -521.107082975 -521.107082975 Force two-norm initial, final = 0.476348 1.32781e-11 Force max component initial, final = 0.414228 1.07537e-11 Final line search alpha, max atom move = 1 1.07537e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80935 | 0.80935 | 0.80935 | 0.0 | 87.69 Neigh | 0.018705 | 0.018705 | 0.018705 | 0.0 | 2.03 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 2.54 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.08 Other | | 0.07057 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 970550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970550 -521.07483 -521.07483 -195.71955 -490.67269 -224.91482 128.42887 -521.07483 0 970600 -521.07533 -521.07533 17.41869 13.859437 24.65782 13.738812 -521.07533 0 970700 -521.07533 -521.07533 -0.0010735953 -0.02916512 -0.019521185 0.045465518 -521.07533 0 970800 -521.07533 -521.07533 0.00062503491 0.0067479291 -0.0043148725 -0.00055795184 -521.07533 0 970900 -521.07533 -521.07533 1.5923262e-05 0.00019163915 -6.6114964e-05 -7.7754396e-05 -521.07533 0 970973 -521.07533 -521.07533 4.6328096e-08 2.3587506e-08 5.2443358e-08 6.2953425e-08 -521.07533 0 Loop time of 0.464373 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.074832492 -521.075331959 -521.075331959 Force two-norm initial, final = 0.428306 6.88598e-11 Force max component initial, final = 0.36713 4.70978e-11 Final line search alpha, max atom move = 1 4.70978e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3996 | 0.3996 | 0.3996 | 0.0 | 86.05 Neigh | 0.010311 | 0.010311 | 0.010311 | 0.0 | 2.22 Comm | 0.01337 | 0.01337 | 0.01337 | 0.0 | 2.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.10 Other | | 0.04056 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 970973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970973 -521.04742 -521.04742 -114.34315 -358.05153 -218.35493 233.37702 -521.04742 0 971000 -521.04772 -521.04772 -24.187216 -31.244553 -27.699897 -13.617198 -521.04772 0 971100 -521.04775 -521.04775 -1.214493 -1.7865968 0.4735367 -2.330419 -521.04775 0 971200 -521.04775 -521.04775 0.6518447 0.61154026 1.7416943 -0.3977004 -521.04775 0 971259 -521.04775 -521.04775 -0.16851465 -0.18879912 -0.039092474 -0.27765236 -521.04775 0 Loop time of 0.331973 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.047417223 -521.047747147 -521.047747147 Force two-norm initial, final = 0.366922 0.000312517 Force max component initial, final = 0.267901 0.000207722 Final line search alpha, max atom move = 1 0.000207722 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26721 | 0.26721 | 0.26721 | 0.0 | 80.49 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 8.11 Comm | 0.010194 | 0.010194 | 0.010194 | 0.0 | 3.07 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.08 Other | | 0.02734 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 55 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 : 971259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971259 -521.02807 -521.02807 52.854121 -79.705642 -162.2178 400.48581 -521.02807 0 971300 -521.02835 -521.02835 -5.3061273 3.8633537 1.005596 -20.787332 -521.02835 0 971400 -521.02838 -521.02838 1.4001041 1.9431822 1.3874555 0.86967467 -521.02838 0 971500 -521.02838 -521.02838 0.0095043698 -0.0023904493 0.011174664 0.019728895 -521.02838 0 971576 -521.02838 -521.02838 -0.042162249 0.016127501 -0.086013724 -0.056600523 -521.02838 0 Loop time of 0.352044 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.028073145 -521.028381513 -521.028381513 Force two-norm initial, final = 0.333524 8.09729e-05 Force max component initial, final = 0.299657 6.43663e-05 Final line search alpha, max atom move = 1 6.43663e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29325 | 0.29325 | 0.29325 | 0.0 | 83.30 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 5.23 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 3.02 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02937 | | | 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: 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 = 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 : 971576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971576 -521.02012 -521.02012 268.97495 326.75562 -51.982886 532.15212 -521.02012 0 971600 -521.02041 -521.02041 10.543795 74.398902 48.372913 -91.14043 -521.02041 0 971700 -521.02046 -521.02046 -1.4009834 -10.739734 8.0233097 -1.4865258 -521.02046 0 971800 -521.02047 -521.02047 -0.927874 -1.5364108 -1.7395551 0.49234387 -521.02047 0 971900 -521.02047 -521.02047 -0.0017777205 -0.026300249 0.011772214 0.0091948741 -521.02047 0 971938 -521.02047 -521.02047 0.0084796 -0.0086069198 0.013025623 0.021020097 -521.02047 0 Loop time of 0.429119 on 1 procs for 362 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 = -521.020122087 -521.020468144 -521.020468144 Force two-norm initial, final = 0.471438 1.96815e-05 Force max component initial, final = 0.398199 1.57286e-05 Final line search alpha, max atom move = 1 1.57286e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35042 | 0.35042 | 0.35042 | 0.0 | 81.66 Neigh | 0.031353 | 0.031353 | 0.031353 | 0.0 | 7.31 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 3.02 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.08 Other | | 0.03398 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 971938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971938 -521.02506 -521.02506 401.40178 660.61697 50.608933 492.97944 -521.02506 0 972000 -521.02532 -521.02532 0.24728233 2.2076356 -2.5087973 1.0430087 -521.02532 0 972100 -521.02533 -521.02533 0.30525915 0.48949487 0.031079468 0.39520312 -521.02533 0 972200 -521.02533 -521.02533 0.14412686 0.27370087 0.13467893 0.024000792 -521.02533 0 972253 -521.02533 -521.02533 -0.13307737 -0.20443396 -0.028628601 -0.16616954 -521.02533 0 Loop time of 0.721155 on 1 procs for 315 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 = -521.025063682 -521.025326906 -521.025326906 Force two-norm initial, final = 0.619305 0.00028036 Force max component initial, final = 0.494385 0.000152991 Final line search alpha, max atom move = 1 0.000152991 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61542 | 0.61542 | 0.61542 | 0.0 | 85.34 Neigh | 0.01256 | 0.01256 | 0.01256 | 0.0 | 1.74 Comm | 0.029611 | 0.029611 | 0.029611 | 0.0 | 4.11 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.04 Other | | 0.06319 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 972253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972253 -521.0416 -521.0416 340.84703 724.6347 74.283273 223.62312 -521.0416 0 972300 -521.04173 -521.04173 -1.4318839 -2.014845 -2.8969676 0.61616096 -521.04173 0 972400 -521.04174 -521.04174 -1.3432872 -0.38075653 -2.4354764 -1.2136287 -521.04174 0 972500 -521.04174 -521.04174 -0.079157529 -0.19538932 -0.25048822 0.20840496 -521.04174 0 972600 -521.04174 -521.04174 -0.074789362 -0.14294688 -0.096845497 0.015424294 -521.04174 0 972700 -521.04174 -521.04174 1.6125984e-05 -1.1655088e-05 1.1026099e-05 4.9006941e-05 -521.04174 0 972800 -521.04174 -521.04174 -9.1833948e-07 -1.4857184e-06 4.4958486e-07 -1.7188849e-06 -521.04174 0 972837 -521.04174 -521.04174 5.8938655e-09 1.3004354e-08 3.3779936e-08 -2.9102694e-08 -521.04174 0 Loop time of 0.743895 on 1 procs for 584 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 = -521.041595013 -521.041740062 -521.041740062 Force two-norm initial, final = 0.571932 5.40305e-11 Force max component initial, final = 0.542368 2.52872e-11 Final line search alpha, max atom move = 1 2.52872e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64508 | 0.64508 | 0.64508 | 0.0 | 86.72 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 2.55 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.06014 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 972837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972837 -521.06657 -521.06657 138.50447 567.83771 24.1203 -176.44459 -521.06657 0 972900 -521.067 -521.067 -3.2818816 -3.2963575 -3.0590318 -3.4902554 -521.067 0 973000 -521.067 -521.067 0.96528115 1.453652 1.31202 0.13017146 -521.067 0 973100 -521.067 -521.067 -0.083028893 -0.037378851 -0.20514818 -0.0065596517 -521.067 0 973200 -521.067 -521.067 -0.18518159 -0.40539755 -0.14683299 -0.0033142323 -521.067 0 973300 -521.067 -521.067 -2.0418496e-05 -0.00013912051 0.0019076257 -0.0018297607 -521.067 0 973400 -521.067 -521.067 0.0059393401 0.0066687524 0.0052137581 0.00593551 -521.067 0 973500 -521.067 -521.067 -0.00013793 0.00040385571 -0.00047252464 -0.00034512109 -521.067 0 973600 -521.067 -521.067 -2.5369919e-06 -2.6469488e-06 -2.7619173e-06 -2.2021097e-06 -521.067 0 973658 -521.067 -521.067 -4.9628206e-09 -4.7737139e-09 -4.5584161e-09 -5.5563318e-09 -521.067 0 Loop time of 0.951621 on 1 procs for 821 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 = -521.066565883 -521.067004276 -521.067004276 Force two-norm initial, final = 0.45318 7.3974e-12 Force max component initial, final = 0.425046 4.15954e-12 Final line search alpha, max atom move = 1 4.15954e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80476 | 0.80476 | 0.80476 | 0.0 | 84.57 Neigh | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.38 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 3.67 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Other | | 0.08835 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 42 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 : 973658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973658 -521.0981 -521.0981 -57.989983 405.92737 -33.725334 -546.17198 -521.0981 0 973700 -521.09928 -521.09928 -12.4816 11.16236 21.925879 -70.533038 -521.09928 0 973800 -521.09935 -521.09935 0.22455275 -0.041310515 0.018679914 0.69628886 -521.09935 0 973900 -521.09935 -521.09935 -1.6339865 0.33697271 -2.8250516 -2.4138805 -521.09935 0 974000 -521.09935 -521.09935 -0.88903545 -1.7228594 0.15131021 -1.0955572 -521.09935 0 974100 -521.09935 -521.09935 -1.0863255 -0.67321583 -1.1225215 -1.463239 -521.09935 0 974200 -521.09935 -521.09935 -0.21571044 -0.31094203 -0.26063007 -0.075559229 -521.09935 0 974300 -521.09935 -521.09935 -0.36822474 -0.61920431 -0.25404119 -0.23142872 -521.09935 0 974400 -521.09935 -521.09935 0.015512841 0.014037108 0.012601913 0.019899503 -521.09935 0 974500 -521.09935 -521.09935 6.072552e-06 -8.8158239e-06 1.4221016e-05 1.2812464e-05 -521.09935 0 974600 -521.09935 -521.09935 -2.4867441e-07 -1.760041e-07 -2.9233626e-07 -2.7768287e-07 -521.09935 0 974610 -521.09935 -521.09935 -1.3965453e-08 -8.7125949e-08 2.8718736e-08 1.6510854e-08 -521.09935 0 Loop time of 1.16014 on 1 procs for 952 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 = -521.098101953 -521.099347332 -521.099347332 Force two-norm initial, final = 0.526551 7.3277e-11 Force max component initial, final = 0.408822 6.52e-11 Final line search alpha, max atom move = 1 6.52e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98411 | 0.98411 | 0.98411 | 0.0 | 84.83 Neigh | 0.043965 | 0.043965 | 0.043965 | 0.0 | 3.79 Comm | 0.03285 | 0.03285 | 0.03285 | 0.0 | 2.83 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.09798 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 974610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974610 -521.13634 -521.13634 -175.41895 333.30949 -55.282987 -804.28335 -521.13634 0 974700 -521.13856 -521.13856 -4.7471266 -6.4950366 -6.0036136 -1.7427294 -521.13856 0 974800 -521.13856 -521.13856 -0.21702312 -0.3695156 -0.031249875 -0.25030389 -521.13856 0 974868 -521.13856 -521.13856 2.0048612e-05 0.00042725776 -0.00030486648 -6.2245437e-05 -521.13856 0 Loop time of 0.326681 on 1 procs for 258 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 = -521.136337345 -521.13856084 -521.13856084 Force two-norm initial, final = 0.675092 8.9574e-07 Force max component initial, final = 0.601958 3.19683e-07 Final line search alpha, max atom move = 1 3.19683e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26383 | 0.26383 | 0.26383 | 0.0 | 80.76 Neigh | 0.018712 | 0.018712 | 0.018712 | 0.0 | 5.73 Comm | 0.0096879 | 0.0096879 | 0.0096879 | 0.0 | 2.97 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.09 Other | | 0.03414 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 974868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974868 -521.18114 -521.18114 -246.20227 268.13662 -47.55985 -959.18358 -521.18114 0 974900 -521.1841 -521.1841 -43.921504 -72.45103 -37.81264 -21.500841 -521.1841 0 975000 -521.18429 -521.18429 -0.67789856 1.60932 1.7211042 -5.3641198 -521.18429 0 975100 -521.18429 -521.18429 0.0048083256 0.016129767 -0.0061328853 0.0044280956 -521.18429 0 975200 -521.18429 -521.18429 0.0027309624 -0.01280305 -0.0021847688 0.023180706 -521.18429 0 975264 -521.18429 -521.18429 3.1373377e-05 -0.00012211446 -3.4926592e-06 0.00021972725 -521.18429 0 Loop time of 0.494359 on 1 procs for 396 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 = -521.181138332 -521.184288192 -521.184288192 Force two-norm initial, final = 0.774105 2.47706e-07 Force max component initial, final = 0.717773 1.64447e-07 Final line search alpha, max atom move = 1 1.64447e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 81.38 Neigh | 0.03575 | 0.03575 | 0.03575 | 0.0 | 7.23 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.08 Other | | 0.04093 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 975264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975264 -521.23042 -521.23042 -325.72763 117.66334 -39.058651 -1055.7876 -521.23042 0 975300 -521.23423 -521.23423 -6.9300197 3.9780085 9.3584676 -34.126535 -521.23423 0 975400 -521.23446 -521.23446 -0.36933235 -0.94308941 -1.0520118 0.88710415 -521.23446 0 975500 -521.23446 -521.23446 -1.6155666 -1.4623071 -1.7425785 -1.6418142 -521.23446 0 975511 -521.23446 -521.23446 0.067405803 -0.021070399 0.13015542 0.093132383 -521.23446 0 Loop time of 0.351445 on 1 procs for 247 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 = -521.230416134 -521.234460909 -521.234460909 Force two-norm initial, final = 0.830168 0.000159602 Force max component initial, final = 0.789909 9.73549e-05 Final line search alpha, max atom move = 1 9.73549e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25926 | 0.25926 | 0.25926 | 0.0 | 73.77 Neigh | 0.052724 | 0.052724 | 0.052724 | 0.0 | 15.00 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 3.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.0272 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 975511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975511 -521.28042 -521.28042 -426.79456 -100.91057 -48.029365 -1131.4438 -521.28042 0 975600 -521.28533 -521.28533 -20.773167 -28.203154 -6.0318942 -28.084452 -521.28533 0 975700 -521.28533 -521.28533 2.5836095 2.2323152 3.2289317 2.2895816 -521.28533 0 975800 -521.28533 -521.28533 0.88781277 0.36010804 1.17442 1.1289103 -521.28533 0 975900 -521.28533 -521.28533 0.25878794 0.26347124 0.28696716 0.22592541 -521.28533 0 976000 -521.28533 -521.28533 -0.021114805 -0.035968276 0.016264198 -0.043640337 -521.28533 0 976100 -521.28533 -521.28533 -0.0010976189 0.0045362399 -0.004247835 -0.0035812617 -521.28533 0 976138 -521.28533 -521.28533 -0.0007007944 -0.00019636172 -0.0012117849 -0.00069423659 -521.28533 0 Loop time of 0.782642 on 1 procs for 627 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 = -521.280418296 -521.285330275 -521.285330275 Force two-norm initial, final = 0.890806 1.33422e-06 Force max component initial, final = 0.846323 9.06156e-07 Final line search alpha, max atom move = 1 9.06156e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64249 | 0.64249 | 0.64249 | 0.0 | 82.09 Neigh | 0.049392 | 0.049392 | 0.049392 | 0.0 | 6.31 Comm | 0.023455 | 0.023455 | 0.023455 | 0.0 | 3.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.0665 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 976138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976138 -521.32729 -521.32729 -495.23323 -242.88721 -63.712805 -1179.0997 -521.32729 0 976200 -521.33249 -521.33249 108.50796 90.072128 148.09302 87.358732 -521.33249 0 976300 -521.33277 -521.33277 4.5855691 8.2963184 -3.3996949 8.8600837 -521.33277 0 976400 -521.33278 -521.33278 -0.31085548 -0.47997242 -0.44790007 -0.0046939563 -521.33278 0 976500 -521.33278 -521.33278 0.13996221 0.22880827 -0.0098407517 0.2009191 -521.33278 0 976600 -521.33278 -521.33278 -0.00011346523 0.0046949464 -0.0037299066 -0.0013054354 -521.33278 0 976681 -521.33278 -521.33278 -2.8620048e-05 -2.5624115e-05 -2.7298606e-05 -3.2937423e-05 -521.33278 0 Loop time of 1.3244 on 1 procs for 543 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 = -521.327292433 -521.33277825 -521.33277825 Force two-norm initial, final = 0.943808 3.73736e-08 Force max component initial, final = 0.881746 2.46332e-08 Final line search alpha, max atom move = 1 2.46332e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 77.62 Neigh | 0.1663 | 0.1663 | 0.1663 | 0.0 | 12.56 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 3.68 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.04 Other | | 0.08063 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 116 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 : 976681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976681 -521.36863 -521.36863 -492.57575 -214.42669 -65.286429 -1198.0141 -521.36863 0 976700 -521.37302 -521.37302 -108.0257 -234.2705 61.489169 -151.29576 -521.37302 0 976800 -521.37407 -521.37407 -16.253303 -24.42434 24.792486 -49.128056 -521.37407 0 976900 -521.37416 -521.37416 -3.976839 -7.1202247 -4.0691873 -0.74110497 -521.37416 0 977000 -521.37416 -521.37416 -0.085906429 -0.088592364 -0.088659579 -0.080467344 -521.37416 0 977100 -521.37416 -521.37416 -0.00028347331 0.00078272109 -0.0011190427 -0.00051409835 -521.37416 0 977200 -521.37416 -521.37416 -3.6691541e-08 -9.7013709e-08 1.1271638e-06 -1.1402247e-06 -521.37416 0 977291 -521.37416 -521.37416 4.2512786e-08 2.9573358e-08 4.0295696e-09 9.393543e-08 -521.37416 0 Loop time of 1.12593 on 1 procs for 610 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.36862672 -521.374160123 -521.374160123 Force two-norm initial, final = 0.951674 7.44177e-11 Force max component initial, final = 0.895642 7.02339e-11 Final line search alpha, max atom move = 1 7.02339e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83198 | 0.83198 | 0.83198 | 0.0 | 73.89 Neigh | 0.16394 | 0.16394 | 0.16394 | 0.0 | 14.56 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 3.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.09138 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 160 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 : 977291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977291 -521.40484 -521.40484 -479.85881 -165.71074 -39.01299 -1234.8527 -521.40484 0 977300 -521.40865 -521.40865 211.44309 585.58249 221.2279 -172.48111 -521.40865 0 977400 -521.41011 -521.41011 -26.33119 -35.365421 -26.747663 -16.880486 -521.41011 0 977500 -521.41012 -521.41012 1.4940928 1.0480307 3.4941142 -0.059866584 -521.41012 0 977600 -521.41012 -521.41012 0.017138171 0.015742254 0.017429335 0.018242925 -521.41012 0 977700 -521.41012 -521.41012 -1.0279768e-06 -1.6628602e-06 -1.8251901e-06 4.0411989e-07 -521.41012 0 977736 -521.41012 -521.41012 4.1856585e-08 1.4582496e-08 5.2406623e-08 5.8580636e-08 -521.41012 0 Loop time of 0.56278 on 1 procs for 445 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 = -521.404838418 -521.410119374 -521.410119374 Force two-norm initial, final = 0.96622 6.51369e-11 Force max component initial, final = 0.922918 4.37884e-11 Final line search alpha, max atom move = 1 4.37884e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 82.03 Neigh | 0.035964 | 0.035964 | 0.035964 | 0.0 | 6.39 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.01 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04761 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 977736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977736 -521.43983 -521.43983 -576.76685 -417.8448 12.165936 -1324.6217 -521.43983 0 977800 -521.44471 -521.44471 -0.96241123 -2.3611408 22.767335 -23.293427 -521.44471 0 977900 -521.44494 -521.44494 23.252553 36.759084 12.12288 20.875696 -521.44494 0 978000 -521.44494 -521.44494 -0.46060942 -1.3668548 -1.0901676 1.0751941 -521.44494 0 978100 -521.44494 -521.44494 -0.00072862528 0.0017720414 -0.0020034213 -0.0019544959 -521.44494 0 978200 -521.44494 -521.44494 1.5175005e-05 9.1732326e-06 1.7220165e-05 1.9131617e-05 -521.44494 0 978238 -521.44494 -521.44494 -1.6127059e-08 -7.4655734e-09 -4.3336332e-08 2.4207275e-09 -521.44494 0 Loop time of 0.747565 on 1 procs for 502 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 = -521.439827073 -521.444941616 -521.444941616 Force two-norm initial, final = 1.06446 8.9532e-11 Force max component initial, final = 0.989716 3.23642e-11 Final line search alpha, max atom move = 1 3.23642e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60376 | 0.60376 | 0.60376 | 0.0 | 80.76 Neigh | 0.054351 | 0.054351 | 0.054351 | 0.0 | 7.27 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.06889 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 101 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 : 978238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978238 -521.47857 -521.47857 -737.78303 -935.52023 75.731927 -1353.5608 -521.47857 0 978300 -521.48288 -521.48288 -17.942419 -38.375806 1.9252049 -17.376655 -521.48288 0 978400 -521.48308 -521.48308 -1.9878036 -0.43494669 -4.1723597 -1.3561043 -521.48308 0 978500 -521.48308 -521.48308 -1.5498156 -0.38778867 -1.8704284 -2.3912296 -521.48308 0 978600 -521.48308 -521.48308 -0.01488948 -0.10409795 0.052426667 0.007002843 -521.48308 0 978700 -521.48308 -521.48308 0.081555021 -0.056131717 0.20214477 0.098652014 -521.48308 0 978800 -521.48308 -521.48308 -0.1786791 -0.21223842 -0.17647513 -0.14732374 -521.48308 0 978900 -521.48308 -521.48308 -0.042852354 -0.031142179 -0.059230389 -0.038184494 -521.48308 0 979000 -521.48308 -521.48308 0.0010156208 0.00095112686 0.00091810951 0.0011776261 -521.48308 0 979100 -521.48308 -521.48308 -2.7752168e-06 -2.7206803e-06 -2.8048209e-06 -2.8001491e-06 -521.48308 0 979177 -521.48308 -521.48308 -2.0443203e-07 -2.1411881e-07 -4.0179873e-07 2.6214597e-09 -521.48308 0 Loop time of 1.35988 on 1 procs for 939 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 = -521.478570643 -521.483079096 -521.483079096 Force two-norm initial, final = 1.24831 3.43794e-10 Force max component initial, final = 1.01099 2.99933e-10 Final line search alpha, max atom move = 1 2.99933e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1706 | 1.1706 | 1.1706 | 0.0 | 86.08 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.00 Comm | 0.044507 | 0.044507 | 0.044507 | 0.0 | 3.27 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.07 Other | | 0.1163 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 979177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979177 -521.52062 -521.52062 -700.50636 -1180.9096 153.58519 -1074.1947 -521.52062 0 979200 -521.52251 -521.52251 -86.50506 60.359791 -199.88723 -119.98774 -521.52251 0 979300 -521.52313 -521.52313 -5.8204223 -14.68381 3.4958439 -6.2733011 -521.52313 0 979400 -521.52315 -521.52315 -4.5906065 -5.036235 -3.6896062 -5.0459782 -521.52315 0 979500 -521.52315 -521.52315 -4.2766727 -3.7867311 -5.985977 -3.0573101 -521.52315 0 979600 -521.52315 -521.52315 0.028916688 -0.05055189 0.26461189 -0.12730994 -521.52315 0 979700 -521.52315 -521.52315 0.084928607 0.22973528 -0.090479057 0.1155296 -521.52315 0 979800 -521.52315 -521.52315 0.10143555 0.07104055 0.22575363 0.007512464 -521.52315 0 979900 -521.52315 -521.52315 0.0048110852 -0.021880549 0.015213676 0.021100129 -521.52315 0 980000 -521.52315 -521.52315 -7.259688e-08 -1.2795881e-06 6.8455526e-07 3.7724222e-07 -521.52315 0 980075 -521.52315 -521.52315 2.2591936e-08 2.0499078e-08 2.983504e-08 1.744169e-08 -521.52315 0 Loop time of 1.24036 on 1 procs for 898 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 = -521.520624593 -521.523153749 -521.523153749 Force two-norm initial, final = 1.20727 4.29755e-11 Force max component initial, final = 0.881706 2.2264e-11 Final line search alpha, max atom move = 1 2.2264e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 84.13 Neigh | 0.042102 | 0.042102 | 0.042102 | 0.0 | 3.39 Comm | 0.045607 | 0.045607 | 0.045607 | 0.0 | 3.68 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.08 Other | | 0.1079 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980075 -521.55576 -521.55576 -335.89306 -826.70239 256.73837 -437.71515 -521.55576 0 980100 -521.55615 -521.55615 33.328678 160.54036 -58.379696 -2.1746252 -521.55615 0 980200 -521.55626 -521.55626 -12.869346 -9.5246503 -3.8533154 -25.230072 -521.55626 0 980300 -521.55628 -521.55628 -0.91986444 0.18610291 0.5148507 -3.4605469 -521.55628 0 980400 -521.55628 -521.55628 0.019492559 0.036162239 0.075851855 -0.053536417 -521.55628 0 980500 -521.55628 -521.55628 0.00074239329 0.0021257944 0.012200695 -0.012099309 -521.55628 0 980513 -521.55628 -521.55628 -0.0026748092 -0.0050391663 0.00080245855 -0.0037877198 -521.55628 0 Loop time of 0.574149 on 1 procs for 438 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 = -521.555760386 -521.556276867 -521.556276867 Force two-norm initial, final = 0.726749 4.75467e-06 Force max component initial, final = 0.617056 3.76159e-06 Final line search alpha, max atom move = 1 3.76159e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4751 | 0.4751 | 0.4751 | 0.0 | 82.75 Neigh | 0.039357 | 0.039357 | 0.039357 | 0.0 | 6.85 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 2.79 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.04311 | | | 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: 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 = 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 : 980513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980513 -521.57308 -521.57308 162.64662 -159.03063 344.95646 302.01402 -521.57308 0 980600 -521.57353 -521.57353 -31.081495 -34.018506 -35.660313 -23.565667 -521.57353 0 980700 -521.57354 -521.57354 -0.8107607 -1.035838 -1.109384 -0.28706014 -521.57354 0 980800 -521.57354 -521.57354 -0.11501183 -0.20791784 0.29332044 -0.43043808 -521.57354 0 980900 -521.57354 -521.57354 -0.069982266 -0.074940426 -0.081515567 -0.053490806 -521.57354 0 981000 -521.57354 -521.57354 0.079024807 0.13334546 0.2044508 -0.10072184 -521.57354 0 981100 -521.57354 -521.57354 0.041190064 0.034389472 0.050734152 0.038446568 -521.57354 0 981200 -521.57354 -521.57354 0.007085948 0.011196279 0.017838361 -0.0077767958 -521.57354 0 981300 -521.57354 -521.57354 -1.2500806e-05 -2.3053425e-05 -2.5978397e-05 1.1529405e-05 -521.57354 0 981400 -521.57354 -521.57354 -1.7700083e-08 6.1619186e-08 -1.7295186e-07 5.8232429e-08 -521.57354 0 981421 -521.57354 -521.57354 -3.4367141e-08 -2.6115467e-08 -1.6440289e-08 -6.0545667e-08 -521.57354 0 Loop time of 1.12558 on 1 procs for 908 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 = -521.573081939 -521.573539901 -521.573539901 Force two-norm initial, final = 0.371432 5.12571e-11 Force max component initial, final = 0.257447 4.51857e-11 Final line search alpha, max atom move = 1 4.51857e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96181 | 0.96181 | 0.96181 | 0.0 | 85.45 Neigh | 0.033526 | 0.033526 | 0.033526 | 0.0 | 2.98 Comm | 0.031722 | 0.031722 | 0.031722 | 0.0 | 2.82 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.09733 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 981421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981421 -521.56981 -521.56981 526.53949 365.04966 347.60408 866.96472 -521.56981 0 981500 -521.57154 -521.57154 -15.666092 -5.8923316 -10.662428 -30.443516 -521.57154 0 981600 -521.57156 -521.57156 -0.064459615 -0.50296364 -0.026464929 0.33604972 -521.57156 0 981700 -521.57156 -521.57156 0.32373486 0.51472077 0.22934983 0.22713396 -521.57156 0 981800 -521.57156 -521.57156 0.0031636113 0.016599688 0.00022334857 -0.0073322026 -521.57156 0 981900 -521.57156 -521.57156 -6.9654507e-05 -7.3745692e-05 -0.00053629077 0.00040107294 -521.57156 0 982000 -521.57156 -521.57156 -0.00053171784 -0.00068936544 0.00049482194 -0.00140061 -521.57156 0 982029 -521.57156 -521.57156 -0.00012936093 -0.00010966763 -8.7705043e-05 -0.0001907101 -521.57156 0 Loop time of 0.857639 on 1 procs for 608 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.569811252 -521.571563034 -521.571563034 Force two-norm initial, final = 0.76603 2.31619e-07 Force max component initial, final = 0.647075 1.42339e-07 Final line search alpha, max atom move = 1 1.42339e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70753 | 0.70753 | 0.70753 | 0.0 | 82.50 Neigh | 0.047039 | 0.047039 | 0.047039 | 0.0 | 5.48 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 2.62 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.14 Other | | 0.07927 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 982029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982029 -521.54828 -521.54828 651.80843 541.39889 253.71772 1160.3087 -521.54828 0 982100 -521.55105 -521.55105 -0.1226971 -45.990698 -0.077046584 45.699653 -521.55105 0 982200 -521.55107 -521.55107 -5.2708233 -4.611617 -5.8606398 -5.3402133 -521.55107 0 982300 -521.55107 -521.55107 -0.05907143 0.021638187 -0.086652673 -0.1121998 -521.55107 0 982400 -521.55107 -521.55107 -0.11406262 0.04816145 -0.39508365 0.0047343352 -521.55107 0 982500 -521.55107 -521.55107 -0.0012020646 -0.0012640164 -0.00098792133 -0.0013542561 -521.55107 0 982600 -521.55107 -521.55107 -8.6442379e-08 -8.9382417e-08 -8.1054385e-08 -8.8890334e-08 -521.55107 0 982608 -521.55107 -521.55107 -1.5031584e-08 -2.3756807e-08 -1.0851317e-08 -1.0486628e-08 -521.55107 0 Loop time of 0.74281 on 1 procs for 579 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 = -521.548283442 -521.551071006 -521.551071006 Force two-norm initial, final = 0.995586 2.91461e-11 Force max component initial, final = 0.866187 1.77387e-11 Final line search alpha, max atom move = 1 1.77387e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60256 | 0.60256 | 0.60256 | 0.0 | 81.12 Neigh | 0.056783 | 0.056783 | 0.056783 | 0.0 | 7.64 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 3.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.0601 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 982608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982608 -521.51214 -521.51214 636.5051 500.64516 143.41757 1265.4526 -521.51214 0 982700 -521.51525 -521.51525 44.154879 6.0300843 53.21297 73.221583 -521.51525 0 982800 -521.51527 -521.51527 2.938937 2.8850531 2.3728707 3.5588872 -521.51527 0 982900 -521.51527 -521.51527 -0.22557131 -0.0026690282 -0.52243077 -0.15161414 -521.51527 0 983000 -521.51527 -521.51527 0.024582012 0.021021577 0.029720033 0.023004427 -521.51527 0 983100 -521.51527 -521.51527 1.8789445e-07 1.0813344e-06 -5.1140811e-07 -6.2429475e-09 -521.51527 0 983200 -521.51527 -521.51527 4.4312188e-08 4.5482806e-09 1.0484891e-07 2.3539376e-08 -521.51527 0 983215 -521.51527 -521.51527 -6.995431e-09 -3.3575918e-08 9.7756814e-09 2.8139438e-09 -521.51527 0 Loop time of 0.747635 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.512142911 -521.515266218 -521.515266218 Force two-norm initial, final = 1.04358 2.98026e-11 Force max component initial, final = 0.944901 2.50763e-11 Final line search alpha, max atom move = 1 2.50763e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 83.92 Neigh | 0.032847 | 0.032847 | 0.032847 | 0.0 | 4.39 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 2.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06463 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 983215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983215 -521.46669 -521.46669 618.18345 455.92367 109.96437 1288.6623 -521.46669 0 983300 -521.46976 -521.46976 -5.1827519 48.816872 -99.370489 35.005361 -521.46976 0 983400 -521.46978 -521.46978 -0.38034319 -0.40190787 -0.099478309 -0.63964338 -521.46978 0 983500 -521.46978 -521.46978 -0.011670042 -0.017543106 0.018204896 -0.035671917 -521.46978 0 983600 -521.46978 -521.46978 -0.00061721636 2.0608282e-05 0.0050598181 -0.0069320755 -521.46978 0 983700 -521.46978 -521.46978 -4.4697702e-07 2.6729091e-05 -2.8128058e-05 5.803524e-08 -521.46978 0 983800 -521.46978 -521.46978 4.0124552e-07 4.2213263e-07 4.2779483e-07 3.5380909e-07 -521.46978 0 983832 -521.46978 -521.46978 -2.5337036e-09 -8.9335705e-09 5.1381821e-09 -3.8057223e-09 -521.46978 0 Loop time of 0.9578 on 1 procs for 617 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 = -521.46669333 -521.469775738 -521.469775738 Force two-norm initial, final = 1.04429 1.34188e-11 Force max component initial, final = 0.962461 6.67363e-12 Final line search alpha, max atom move = 1 6.67363e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79377 | 0.79377 | 0.79377 | 0.0 | 82.87 Neigh | 0.049374 | 0.049374 | 0.049374 | 0.0 | 5.15 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 2.43 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.09052 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983832 -521.41906 -521.41906 632.80484 493.26292 170.45634 1234.6953 -521.41906 0 983900 -521.42172 -521.42172 -134.54685 -31.197369 -238.75616 -133.68703 -521.42172 0 984000 -521.42181 -521.42181 -0.10918976 -0.68222808 3.3291053 -2.9744465 -521.42181 0 984100 -521.42181 -521.42181 0.087961519 0.084044852 0.10134362 0.078496084 -521.42181 0 984200 -521.42181 -521.42181 2.5803814e-06 -0.00015022842 3.7580526e-05 0.00012038904 -521.42181 0 984300 -521.42181 -521.42181 -9.7541411e-09 -8.0667267e-09 -5.9145711e-09 -1.5281126e-08 -521.42181 0 984307 -521.42181 -521.42181 1.3342859e-08 1.5158355e-08 -4.4265122e-09 2.9296734e-08 -521.42181 0 Loop time of 0.614806 on 1 procs for 475 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 = -521.419056928 -521.421810847 -521.421810847 Force two-norm initial, final = 1.0185 3.91907e-11 Force max component initial, final = 0.922377 2.18847e-11 Final line search alpha, max atom move = 1 2.18847e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50311 | 0.50311 | 0.50311 | 0.0 | 81.83 Neigh | 0.041083 | 0.041083 | 0.041083 | 0.0 | 6.68 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 3.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.05158 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 984307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984307 -521.37538 -521.37538 598.32516 513.78491 240.37421 1040.8163 -521.37538 0 984400 -521.37736 -521.37736 0.8193065 -0.69366265 0.52365538 2.6279268 -521.37736 0 984500 -521.37736 -521.37736 1.887579 0.9443818 -0.35673803 5.0750931 -521.37736 0 984600 -521.37736 -521.37736 1.7125163 1.0248917 3.639001 0.47365624 -521.37736 0 984700 -521.37736 -521.37736 -0.51225585 4.100597 -6.0693392 0.43197461 -521.37736 0 984800 -521.37736 -521.37736 -0.63780262 0.65376566 -1.4778836 -1.0892899 -521.37736 0 984861 -521.37736 -521.37736 -0.017926865 0.041783505 0.0093547407 -0.10491884 -521.37736 0 Loop time of 0.657416 on 1 procs for 554 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 = -521.375380608 -521.377364796 -521.377364796 Force two-norm initial, final = 0.899035 0.000116931 Force max component initial, final = 0.777735 7.83979e-05 Final line search alpha, max atom move = 1 7.83979e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55534 | 0.55534 | 0.55534 | 0.0 | 84.47 Neigh | 0.029033 | 0.029033 | 0.029033 | 0.0 | 4.42 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.08 Other | | 0.0537 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 984861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984861 -521.33773 -521.33773 441.62609 388.15578 232.19366 704.52883 -521.33773 0 984900 -521.33862 -521.33862 -25.228776 -42.792224 27.509676 -60.403779 -521.33862 0 985000 -521.33869 -521.33869 4.4856665 -0.71074368 -1.3018208 15.469564 -521.33869 0 985100 -521.3387 -521.3387 0.82296414 0.55673645 -0.19570044 2.1078564 -521.3387 0 985200 -521.3387 -521.3387 0.82584479 1.5958598 1.278331 -0.39665639 -521.3387 0 985300 -521.3387 -521.3387 0.0043212711 -0.028898413 -0.10643833 0.14830056 -521.3387 0 985353 -521.3387 -521.3387 -0.10931192 -0.10123251 -0.10492305 -0.12178019 -521.3387 0 Loop time of 0.724278 on 1 procs for 492 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 = -521.337729391 -521.338696268 -521.338696268 Force two-norm initial, final = 0.634663 0.000142125 Force max component initial, final = 0.526571 9.10205e-05 Final line search alpha, max atom move = 1 9.10205e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60537 | 0.60537 | 0.60537 | 0.0 | 83.58 Neigh | 0.037544 | 0.037544 | 0.037544 | 0.0 | 5.18 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.43 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.07 Other | | 0.06309 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 985353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985353 -521.30515 -521.30515 205.09974 134.21546 139.36854 341.71523 -521.30515 0 985400 -521.30538 -521.30538 -9.2031508 -12.730921 -9.3116951 -5.5668364 -521.30538 0 985500 -521.30538 -521.30538 0.25786582 0.14707121 -0.20616203 0.83268828 -521.30538 0 985600 -521.30538 -521.30538 -0.027459334 -0.026317139 -0.039359916 -0.016700946 -521.30538 0 985676 -521.30538 -521.30538 -3.6750921e-05 -3.7887388e-05 -3.2846731e-05 -3.9518645e-05 -521.30538 0 Loop time of 0.383125 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 = -521.305149001 -521.305384206 -521.305384206 Force two-norm initial, final = 0.297887 4.90795e-08 Force max component initial, final = 0.255444 2.95416e-08 Final line search alpha, max atom move = 1 2.95416e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30537 | 0.30537 | 0.30537 | 0.0 | 79.70 Neigh | 0.034463 | 0.034463 | 0.034463 | 0.0 | 9.00 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 3.10 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.10 Other | | 0.03096 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 985676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985676 -521.27735 -521.27735 10.151756 -95.017855 26.282517 99.190608 -521.27735 0 985700 -521.27737 -521.27737 -2.524054 -5.2237313 -5.7276366 3.3792059 -521.27737 0 985800 -521.27737 -521.27737 -0.92421857 0.14118383 -0.89672561 -2.0171139 -521.27737 0 985900 -521.27737 -521.27737 -0.22688213 0.017782084 -0.49643679 -0.20199167 -521.27737 0 986000 -521.27737 -521.27737 -0.13050514 -0.15420739 -0.2832341 0.04592606 -521.27737 0 986100 -521.27737 -521.27737 -6.373761e-06 -0.0014623001 0.0060335429 -0.004590364 -521.27737 0 986200 -521.27737 -521.27737 -4.9725661e-06 -4.3650531e-06 -5.0760692e-06 -5.476576e-06 -521.27737 0 986300 -521.27737 -521.27737 -6.9368008e-08 -1.7815939e-08 -2.6845431e-07 7.8166225e-08 -521.27737 0 986331 -521.27737 -521.27737 2.619881e-09 3.9956611e-09 2.7708896e-09 1.0930924e-09 -521.27737 0 Loop time of 0.913633 on 1 procs for 655 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 = -521.277350297 -521.277367978 -521.277367978 Force two-norm initial, final = 0.105663 9.29799e-12 Force max component initial, final = 0.0741545 2.98727e-12 Final line search alpha, max atom move = 1 2.98727e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80797 | 0.80797 | 0.80797 | 0.0 | 88.44 Neigh | 0.010343 | 0.010343 | 0.010343 | 0.0 | 1.13 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 3.82 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.05969 | | | 6.53 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 = 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 : 986331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986331 -521.25637 -521.25637 -59.662948 -171.6756 -45.103001 37.789755 -521.25637 0 986400 -521.25646 -521.25646 -0.19766491 -0.044442784 -0.057395223 -0.49115671 -521.25646 0 986500 -521.25646 -521.25646 -0.063790556 -0.1755785 -0.036292288 0.020499126 -521.25646 0 986600 -521.25646 -521.25646 0.17444509 -0.01523967 0.45268366 0.085891272 -521.25646 0 986700 -521.25646 -521.25646 -0.063959647 -0.088950862 -0.038720184 -0.064207893 -521.25646 0 986800 -521.25646 -521.25646 -0.0015602597 9.9250626e-05 -0.014731776 0.0099517464 -521.25646 0 986900 -521.25646 -521.25646 -3.8396542e-05 0.00041290644 -0.00016356067 -0.00036453539 -521.25646 0 987000 -521.25646 -521.25646 -5.0047012e-05 -3.9441529e-05 -5.5779153e-05 -5.4920353e-05 -521.25646 0 987100 -521.25646 -521.25646 -4.4764728e-07 -7.2796244e-07 -4.3683035e-08 -5.7129637e-07 -521.25646 0 987149 -521.25646 -521.25646 -5.1454308e-08 -4.356328e-08 -8.3148569e-08 -2.7651075e-08 -521.25646 0 Loop time of 1.04166 on 1 procs for 818 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.256370846 -521.256464707 -521.256464707 Force two-norm initial, final = 0.142826 7.41855e-11 Force max component initial, final = 0.128345 6.21598e-11 Final line search alpha, max atom move = 1 6.21598e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9103 | 0.9103 | 0.9103 | 0.0 | 87.39 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.15 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 2.39 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.08 Other | | 0.09351 | | | 8.98 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 = 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 : 987149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987149 -521.2452 -521.2452 4.3419421 -64.751036 -31.040838 108.8177 -521.2452 0 987200 -521.24541 -521.24541 -8.9395639 -7.3987031 -13.737003 -5.6829858 -521.24541 0 987300 -521.24541 -521.24541 0.6610071 0.65227137 0.65473104 0.67601889 -521.24541 0 987400 -521.24541 -521.24541 0.029707076 -0.0024972493 0.042299259 0.049319217 -521.24541 0 987500 -521.24541 -521.24541 1.2001755e-05 -1.5994352e-05 2.0926879e-05 3.1072738e-05 -521.24541 0 987600 -521.24541 -521.24541 -8.9554196e-08 -1.0924146e-08 -1.5690159e-07 -1.0083685e-07 -521.24541 0 987700 -521.24541 -521.24541 -4.8380589e-09 -2.847776e-09 -1.8765782e-09 -9.7898224e-09 -521.24541 0 987703 -521.24541 -521.24541 2.8434105e-08 1.7315478e-08 5.7624877e-09 6.222435e-08 -521.24541 0 Loop time of 0.572878 on 1 procs for 554 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 = -521.245196057 -521.245412229 -521.245412229 Force two-norm initial, final = 0.119459 5.09597e-11 Force max component initial, final = 0.0813496 4.65153e-11 Final line search alpha, max atom move = 1 4.65153e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49848 | 0.49848 | 0.49848 | 0.0 | 87.01 Neigh | 0.0090439 | 0.0090439 | 0.0090439 | 0.0 | 1.58 Comm | 0.015988 | 0.015988 | 0.015988 | 0.0 | 2.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04871 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 987703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987703 -521.2451 -521.2451 120.31572 117.60838 60.732134 182.60664 -521.2451 0 987800 -521.2454 -521.2454 -0.060715737 0.13175889 -0.17655291 -0.13735319 -521.2454 0 987900 -521.2454 -521.2454 -0.003592238 -0.0078206467 0.00057862262 -0.0035346899 -521.2454 0 988000 -521.2454 -521.2454 -0.00019151798 0.0036412376 -0.0055758469 0.0013600553 -521.2454 0 988100 -521.2454 -521.2454 -1.5973977e-06 -3.285072e-06 1.9640432e-05 -2.1147553e-05 -521.2454 0 988200 -521.2454 -521.2454 -7.0814921e-09 3.660499e-08 -6.0718915e-08 2.8694483e-09 -521.2454 0 988228 -521.2454 -521.2454 -1.7807865e-08 -2.7625487e-08 -1.5278731e-08 -1.0519377e-08 -521.2454 0 Loop time of 0.592049 on 1 procs for 525 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 = -521.245099174 -521.245403859 -521.245403859 Force two-norm initial, final = 0.188239 3.27884e-11 Force max component initial, final = 0.136509 2.06518e-11 Final line search alpha, max atom move = 1 2.06518e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51312 | 0.51312 | 0.51312 | 0.0 | 86.67 Neigh | 0.010417 | 0.010417 | 0.010417 | 0.0 | 1.76 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 2.61 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.05243 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 988228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988228 -521.25374 -521.25374 172.48425 203.70133 165.98682 147.76462 -521.25374 0 988300 -521.25415 -521.25415 -3.3409588 -4.0690668 -3.3122523 -2.6415573 -521.25415 0 988400 -521.25415 -521.25415 -0.81616954 0.033404079 -0.17087134 -2.3110414 -521.25415 0 988500 -521.25415 -521.25415 -0.16679153 -0.17054235 -0.37924597 0.049413718 -521.25415 0 988600 -521.25415 -521.25415 -0.0048019035 -0.017276646 0.0034028137 -0.00053187836 -521.25415 0 988667 -521.25415 -521.25415 4.1328573e-05 -0.00017845311 0.00031652324 -1.4084412e-05 -521.25415 0 Loop time of 0.947946 on 1 procs for 439 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 = -521.253741588 -521.254147526 -521.254147526 Force two-norm initial, final = 0.244059 9.87822e-07 Force max component initial, final = 0.152279 2.54568e-07 Final line search alpha, max atom move = 1 2.54568e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84139 | 0.84139 | 0.84139 | 0.0 | 88.76 Neigh | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.39 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 1.46 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.06961 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 988667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988667 -521.26596 -521.26596 105.13907 117.56583 202.70534 -4.8539733 -521.26596 0 988700 -521.26655 -521.26655 -84.368517 -93.37004 -85.701654 -74.033856 -521.26655 0 988800 -521.26657 -521.26657 -2.3881642 -2.9325119 -1.6978625 -2.5341182 -521.26657 0 988900 -521.26657 -521.26657 -2.9232533 -5.0847678 -4.2674435 0.58245139 -521.26657 0 989000 -521.26657 -521.26657 -1.2323894 -1.3521822 -0.44226639 -1.9027196 -521.26657 0 989100 -521.26657 -521.26657 -0.093303109 -0.052998657 -0.11440334 -0.11250733 -521.26657 0 989200 -521.26657 -521.26657 -0.033931649 -0.10156725 -0.070428859 0.070201161 -521.26657 0 989300 -521.26657 -521.26657 -0.031511238 0.0096513355 -0.03940897 -0.06477608 -521.26657 0 989400 -521.26657 -521.26657 -0.026517278 -0.13506438 0.014242476 0.041270073 -521.26657 0 989500 -521.26657 -521.26657 1.7976896e-05 -1.5941057e-06 9.6716267e-05 -4.1191473e-05 -521.26657 0 989600 -521.26657 -521.26657 -5.2617746e-07 -5.7670543e-07 -2.5676017e-07 -7.4506677e-07 -521.26657 0 989700 -521.26657 -521.26657 1.6409088e-10 -7.8333878e-09 7.8909695e-10 7.5365635e-09 -521.26657 0 Loop time of 1.07176 on 1 procs for 1033 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 = -521.265960863 -521.266567202 -521.266567202 Force two-norm initial, final = 0.20348 2.42146e-11 Force max component initial, final = 0.151535 7.0513e-12 Final line search alpha, max atom move = 1 7.0513e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.924 | 0.924 | 0.924 | 0.0 | 86.21 Neigh | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.36 Comm | 0.03035 | 0.03035 | 0.03035 | 0.0 | 2.83 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09092 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 989700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989700 -521.27655 -521.27655 -35.59061 -44.069651 132.11229 -194.81447 -521.27655 0 989800 -521.27743 -521.27743 -1.8521615 -3.2688875 -1.6107485 -0.6768486 -521.27743 0 989900 -521.27743 -521.27743 -2.296362 -3.6822117 -1.9531953 -1.2536792 -521.27743 0 990000 -521.27743 -521.27743 -0.88436367 -1.9693515 -0.90944792 0.22570836 -521.27743 0 990100 -521.27743 -521.27743 -0.12486955 -0.10216188 -0.11100456 -0.1614422 -521.27743 0 990200 -521.27743 -521.27743 0.00018878607 -0.00066389806 0.00064950167 0.00058075462 -521.27743 0 990269 -521.27743 -521.27743 -4.7810093e-07 3.696867e-05 -8.650934e-06 -2.9752039e-05 -521.27743 0 Loop time of 0.757243 on 1 procs for 569 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 = -521.276554744 -521.277431065 -521.277431065 Force two-norm initial, final = 0.210387 5.67096e-08 Force max component initial, final = 0.14563 2.76322e-08 Final line search alpha, max atom move = 1 2.76322e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65426 | 0.65426 | 0.65426 | 0.0 | 86.40 Neigh | 0.032561 | 0.032561 | 0.032561 | 0.0 | 4.30 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 2.43 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.07 Other | | 0.05134 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 990269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990269 -521.28241 -521.28241 -135.08415 -84.824645 -7.8245616 -312.60325 -521.28241 0 990300 -521.28322 -521.28322 -38.626153 -41.612616 -2.1452667 -72.120577 -521.28322 0 990400 -521.28332 -521.28332 5.03478 4.5717279 0.79886606 9.733746 -521.28332 0 990500 -521.28332 -521.28332 -0.16745502 -0.078177095 -0.16822592 -0.25596206 -521.28332 0 990600 -521.28332 -521.28332 0.16532692 0.17827987 0.23714135 0.080559545 -521.28332 0 990700 -521.28332 -521.28332 -0.00042777919 -0.0041532613 0.0069142614 -0.0040443377 -521.28332 0 990800 -521.28332 -521.28332 -3.0112986e-06 -1.5195415e-05 3.9860576e-06 2.1754617e-06 -521.28332 0 990900 -521.28332 -521.28332 -5.7321041e-07 -4.8175896e-07 -4.1705456e-07 -8.208177e-07 -521.28332 0 990931 -521.28332 -521.28332 1.4350343e-07 -1.5394607e-08 7.7940187e-08 3.679647e-07 -521.28332 0 Loop time of 0.805272 on 1 procs for 662 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 = -521.282409399 -521.28332039 -521.28332039 Force two-norm initial, final = 0.263342 3.10649e-10 Force max component initial, final = 0.233656 2.75046e-10 Final line search alpha, max atom move = 1 2.75046e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68863 | 0.68863 | 0.68863 | 0.0 | 85.52 Neigh | 0.037008 | 0.037008 | 0.037008 | 0.0 | 4.60 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.05797 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990931 -521.28273 -521.28273 -124.58719 82.106867 -144.85936 -311.00909 -521.28273 0 991000 -521.28325 -521.28325 -4.1823396 -4.7341589 -5.3128005 -2.5000593 -521.28325 0 991100 -521.28327 -521.28327 0.39077818 1.3371271 -1.1164959 0.95170336 -521.28327 0 991200 -521.28327 -521.28327 0.19899884 0.29663441 0.32315925 -0.022797149 -521.28327 0 Loop time of 0.3925 on 1 procs for 269 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 = -521.282726185 -521.28327083 -521.28327083 Force two-norm initial, final = 0.273657 0.000330989 Force max component initial, final = 0.23243 0.000241488 Final line search alpha, max atom move = 1 0.000241488 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30072 | 0.30072 | 0.30072 | 0.0 | 76.62 Neigh | 0.05977 | 0.05977 | 0.05977 | 0.0 | 15.23 Comm | 0.0095394 | 0.0095394 | 0.0095394 | 0.0 | 2.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.06 Other | | 0.02219 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 991200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991200 -521.27866 -521.27866 -34.722925 339.87945 -219.51068 -224.53754 -521.27866 0 991300 -521.2788 -521.2788 -6.1296893 -13.291155 -6.6767689 1.5788561 -521.2788 0 991400 -521.2788 -521.2788 -1.102833 -0.35629267 -2.1570545 -0.79515174 -521.2788 0 991500 -521.2788 -521.2788 -0.95736657 -1.6539044 -1.361731 0.14353564 -521.2788 0 991600 -521.2788 -521.2788 0.1128306 0.30924283 0.11048209 -0.081233113 -521.2788 0 991700 -521.2788 -521.2788 0.18976096 0.15004324 0.4728729 -0.053633247 -521.2788 0 991800 -521.2788 -521.2788 0.19091214 0.18355935 0.23281795 0.15635911 -521.2788 0 991900 -521.2788 -521.2788 0.016033793 -0.0057135841 -0.013174131 0.066989094 -521.2788 0 992000 -521.2788 -521.2788 -0.00012817274 0.00055825804 -0.00044486157 -0.00049791471 -521.2788 0 992100 -521.2788 -521.2788 6.594092e-09 6.9771154e-09 4.0927653e-08 -2.8122492e-08 -521.2788 0 992119 -521.2788 -521.2788 6.9793868e-08 5.188121e-08 9.3571096e-08 6.3929299e-08 -521.2788 0 Loop time of 1.2304 on 1 procs for 919 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 = -521.278659463 -521.278797477 -521.278797477 Force two-norm initial, final = 0.346855 1.05971e-10 Force max component initial, final = 0.253975 6.99226e-11 Final line search alpha, max atom move = 1 6.99226e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0269 | 1.0269 | 1.0269 | 0.0 | 83.46 Neigh | 0.035559 | 0.035559 | 0.035559 | 0.0 | 2.89 Comm | 0.056946 | 0.056946 | 0.056946 | 0.0 | 4.63 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.07 Other | | 0.1099 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 992119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992119 -521.27305 -521.27305 25.186316 406.21243 -220.23162 -110.42186 -521.27305 0 992200 -521.27319 -521.27319 -0.026701696 0.085205821 -0.2687125 0.1034016 -521.27319 0 992272 -521.27319 -521.27319 -0.013975859 -0.066012637 0.074829605 -0.050744546 -521.27319 0 Loop time of 0.189664 on 1 procs for 153 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 = -521.273051208 -521.273193446 -521.273193446 Force two-norm initial, final = 0.358463 0.000143056 Force max component initial, final = 0.303526 5.59194e-05 Final line search alpha, max atom move = 1 5.59194e-05 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16023 | 0.16023 | 0.16023 | 0.0 | 84.48 Neigh | 0.006505 | 0.006505 | 0.006505 | 0.0 | 3.43 Comm | 0.0057096 | 0.0057096 | 0.0057096 | 0.0 | 3.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.10 Other | | 0.017 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 992272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992272 -521.26878 -521.26878 -10.288708 129.87066 -173.27687 12.540085 -521.26878 0 992300 -521.26933 -521.26933 35.479878 -17.133333 79.326289 44.246679 -521.26933 0 992400 -521.26934 -521.26934 0.45698288 0.41561836 0.62046697 0.33486332 -521.26934 0 992500 -521.26934 -521.26934 -0.0076532028 -0.0054927581 -0.009112084 -0.0083547662 -521.26934 0 992600 -521.26934 -521.26934 -7.786388e-07 1.6145978e-06 -4.8031566e-06 8.526424e-07 -521.26934 0 992700 -521.26934 -521.26934 -1.5982702e-07 -1.5457812e-07 -1.6093475e-07 -1.639682e-07 -521.26934 0 992782 -521.26934 -521.26934 1.4147891e-08 1.2313592e-08 1.3827437e-08 1.6302644e-08 -521.26934 0 Loop time of 0.581919 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 = -521.268776716 -521.269341581 -521.269341581 Force two-norm initial, final = 0.192353 1.96238e-11 Force max component initial, final = 0.129477 1.21819e-11 Final line search alpha, max atom move = 1 1.21819e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5025 | 0.5025 | 0.5025 | 0.0 | 86.35 Neigh | 0.0090389 | 0.0090389 | 0.0090389 | 0.0 | 1.55 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 2.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.05312 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 992782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992782 -521.26585 -521.26585 -54.044445 -252.03019 -106.66191 196.55876 -521.26585 0 992800 -521.26707 -521.26707 -88.769431 -118.09799 -105.73859 -42.471712 -521.26707 0 992900 -521.26718 -521.26718 -1.2844207 -2.7261429 -2.9200638 1.7929447 -521.26718 0 993000 -521.26719 -521.26719 -0.055585889 0.10044531 0.090748538 -0.35795152 -521.26719 0 993100 -521.26719 -521.26719 -0.050803374 -0.16888731 0.027153227 -0.010676036 -521.26719 0 993200 -521.26719 -521.26719 -5.6009763e-05 0.00094910315 -0.00072414657 -0.00039298587 -521.26719 0 993203 -521.26719 -521.26719 0.00010629995 -0.00044147975 -0.0013025715 0.0020629511 -521.26719 0 Loop time of 0.639821 on 1 procs for 421 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 = -521.265851312 -521.267188668 -521.267188668 Force two-norm initial, final = 0.29536 2.3908e-06 Force max component initial, final = 0.188336 1.54147e-06 Final line search alpha, max atom move = 1 1.54147e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47873 | 0.47873 | 0.47873 | 0.0 | 74.82 Neigh | 0.085271 | 0.085271 | 0.085271 | 0.0 | 13.33 Comm | 0.029076 | 0.029076 | 0.029076 | 0.0 | 4.54 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.07 Other | | 0.04616 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 993203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993203 -521.26153 -521.26153 48.790668 -307.27821 -38.546459 492.19667 -521.26153 0 993300 -521.2641 -521.2641 9.6545149 14.403828 13.39826 1.1614564 -521.2641 0 993400 -521.26414 -521.26414 -0.16654057 -2.1870998 1.909912 -0.2224339 -521.26414 0 993500 -521.26414 -521.26414 0.055855504 0.052310111 0.054424074 0.060832327 -521.26414 0 993600 -521.26414 -521.26414 -5.4508509e-07 -4.3056328e-06 3.578219e-06 -9.0784151e-07 -521.26414 0 993700 -521.26414 -521.26414 3.6268211e-08 -3.9088126e-08 4.3453618e-08 1.0443914e-07 -521.26414 0 993703 -521.26414 -521.26414 -4.5270424e-09 7.2937328e-09 -4.7172232e-09 -1.6157637e-08 -521.26414 0 Loop time of 0.636989 on 1 procs for 500 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 = -521.261529561 -521.264137402 -521.264137402 Force two-norm initial, final = 0.482792 1.84718e-11 Force max component initial, final = 0.367837 1.20738e-11 Final line search alpha, max atom move = 1 1.20738e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50707 | 0.50707 | 0.50707 | 0.0 | 79.60 Neigh | 0.055952 | 0.055952 | 0.055952 | 0.0 | 8.78 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 3.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.05325 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993703 -521.25274 -521.25274 268.51462 -25.175756 6.8512061 823.86842 -521.25274 0 993800 -521.2569 -521.2569 3.2936039 2.9117762 3.9633305 3.0057049 -521.2569 0 993900 -521.2569 -521.2569 1.5560423 1.1367022 -0.028480344 3.5599049 -521.2569 0 994000 -521.2569 -521.2569 1.8630647 1.1340237 4.1449971 0.31017337 -521.2569 0 994100 -521.2569 -521.2569 0.00059894843 -0.87667365 -1.7423902 2.6208607 -521.2569 0 994200 -521.2569 -521.2569 0.06031602 0.10266992 -0.044359138 0.12263727 -521.2569 0 994300 -521.2569 -521.2569 -0.00070895846 -0.00072752197 -0.00074188563 -0.00065746777 -521.2569 0 994400 -521.2569 -521.2569 1.2080625e-06 1.2304793e-06 1.2459368e-06 1.1477714e-06 -521.2569 0 994460 -521.2569 -521.2569 -6.2831461e-09 -7.8664012e-09 -1.6498753e-08 5.5157155e-09 -521.2569 0 Loop time of 0.91709 on 1 procs for 757 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 = -521.252744891 -521.256904611 -521.256904611 Force two-norm initial, final = 0.669948 1.74602e-11 Force max component initial, final = 0.615793 1.23345e-11 Final line search alpha, max atom move = 1 1.23345e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76545 | 0.76545 | 0.76545 | 0.0 | 83.46 Neigh | 0.042563 | 0.042563 | 0.042563 | 0.0 | 4.64 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 2.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.0808 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 994460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994460 -521.23846 -521.23846 418.75868 214.23783 12.404482 1029.6337 -521.23846 0 994500 -521.24335 -521.24335 -117.34174 -30.939279 -195.60127 -125.48467 -521.24335 0 994600 -521.24356 -521.24356 -0.27772088 3.0665099 -3.2367 -0.66297256 -521.24356 0 994700 -521.24356 -521.24356 -0.033252651 0.022465312 0.91267529 -1.0348986 -521.24356 0 994800 -521.24356 -521.24356 0.12459574 -0.15588398 0.21694865 0.31272255 -521.24356 0 994900 -521.24356 -521.24356 0.00021089002 -0.00011611738 -0.00044222002 0.0011910075 -521.24356 0 995000 -521.24356 -521.24356 0.00025488462 0.0001678302 0.0003189952 0.00027782846 -521.24356 0 995086 -521.24356 -521.24356 -6.3090371e-05 -4.4279856e-05 -9.1545797e-05 -5.344546e-05 -521.24356 0 Loop time of 0.749273 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.238455486 -521.243558502 -521.243558502 Force two-norm initial, final = 0.838582 8.61067e-08 Force max component initial, final = 0.769757 6.84593e-08 Final line search alpha, max atom move = 1 6.84593e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62183 | 0.62183 | 0.62183 | 0.0 | 82.99 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 5.11 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.06586 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 995086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995086 -521.21919 -521.21919 379.31103 152.44188 -27.489002 1012.9802 -521.21919 0 995100 -521.22337 -521.22337 -20.266787 -8.1771509 -77.241543 24.618331 -521.22337 0 995200 -521.22394 -521.22394 -0.72714148 -9.3398711 16.321814 -9.1633673 -521.22394 0 995300 -521.22395 -521.22395 -0.44975009 -1.288867 0.31136192 -0.37174517 -521.22395 0 995400 -521.22395 -521.22395 -0.14803564 -0.38930645 -0.56380548 0.509005 -521.22395 0 995500 -521.22395 -521.22395 0.36029839 0.48832126 1.1813364 -0.58876244 -521.22395 0 995600 -521.22395 -521.22395 0.10510317 0.17124667 0.31856012 -0.1744973 -521.22395 0 995700 -521.22395 -521.22395 0.088888224 0.20887279 0.10152751 -0.043735628 -521.22395 0 995800 -521.22395 -521.22395 -0.0033852215 0.26634735 -0.18697755 -0.089525468 -521.22395 0 995900 -521.22395 -521.22395 0.050785026 0.074374419 0.033186561 0.044794099 -521.22395 0 996000 -521.22395 -521.22395 0.00076554843 0.0007404023 0.0015623742 -6.1312438e-06 -521.22395 0 996100 -521.22395 -521.22395 -0.00088971303 -0.0026359086 0.0018261292 -0.0018593597 -521.22395 0 996200 -521.22395 -521.22395 -2.1768845e-07 8.194767e-08 4.1341377e-08 -7.7635439e-07 -521.22395 0 996300 -521.22395 -521.22395 -1.0594574e-07 -1.6857356e-07 -6.9186105e-09 -1.4234506e-07 -521.22395 0 996314 -521.22395 -521.22395 3.8022853e-09 6.5736194e-09 3.1257834e-09 1.7074531e-09 -521.22395 0 Loop time of 1.42462 on 1 procs for 1228 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 = -521.219192705 -521.223953911 -521.223953911 Force two-norm initial, final = 0.81742 1.1436e-11 Force max component initial, final = 0.757504 4.91714e-12 Final line search alpha, max atom move = 1 4.91714e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 84.71 Neigh | 0.047203 | 0.047203 | 0.047203 | 0.0 | 3.31 Comm | 0.041645 | 0.041645 | 0.041645 | 0.0 | 2.92 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.09 Other | | 0.1273 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 81 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 : 996314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996314 -521.24598 -521.24598 -160.72658 -239.36709 216.4993 -459.31194 -521.24598 0 996400 -521.24655 -521.24655 37.400496 15.236338 36.633615 60.331536 -521.24655 0 996500 -521.24656 -521.24656 -0.19996644 -0.4514231 0.34606316 -0.49453938 -521.24656 0 996600 -521.24656 -521.24656 -0.19105453 -0.033428685 -0.41407208 -0.12566283 -521.24656 0 996679 -521.24656 -521.24656 -0.19410344 -0.10322347 -0.38091309 -0.098173759 -521.24656 0 Loop time of 0.451832 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.245979025 -521.246556159 -521.246556159 Force two-norm initial, final = 0.428407 0.000339185 Force max component initial, final = 0.343555 0.000284861 Final line search alpha, max atom move = 1 0.000284861 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37243 | 0.37243 | 0.37243 | 0.0 | 82.43 Neigh | 0.025674 | 0.025674 | 0.025674 | 0.0 | 5.68 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 3.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.03964 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 996679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996679 -521.22074 -521.22074 192.30941 -174.11408 -52.229662 803.27198 -521.22074 0 996700 -521.22386 -521.22386 58.680776 32.364764 56.119667 87.557898 -521.22386 0 996800 -521.22411 -521.22411 0.01430147 -30.688487 14.821557 15.909834 -521.22411 0 996900 -521.22412 -521.22412 0.088311177 -0.16578327 0.46442774 -0.03371094 -521.22412 0 997000 -521.22412 -521.22412 0.055941689 0.086219507 0.084762305 -0.0031567456 -521.22412 0 997100 -521.22412 -521.22412 -0.00036616438 -0.00062655378 -0.000260422 -0.00021151736 -521.22412 0 997200 -521.22412 -521.22412 1.2238399e-05 1.0053452e-05 2.7730402e-05 -1.068656e-06 -521.22412 0 997290 -521.22412 -521.22412 -1.4439427e-07 -6.1677339e-08 -2.1186104e-07 -1.5964443e-07 -521.22412 0 Loop time of 0.707613 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.220737273 -521.224115657 -521.224115657 Force two-norm initial, final = 0.66358 2.08e-10 Force max component initial, final = 0.600774 1.58479e-10 Final line search alpha, max atom move = 1 1.58479e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59823 | 0.59823 | 0.59823 | 0.0 | 84.54 Neigh | 0.025091 | 0.025091 | 0.025091 | 0.0 | 3.55 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.06265 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 997290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997290 -521.19555 -521.19555 15.608873 -393.72516 -105.03686 545.58864 -521.19555 0 997300 -521.19759 -521.19759 -40.60527 148.79052 -235.42555 -35.180778 -521.19759 0 997400 -521.1978 -521.1978 -1.3852247 -0.94338806 -0.96631107 -2.245975 -521.1978 0 997500 -521.1978 -521.1978 0.076760937 0.062566062 0.082831482 0.084885266 -521.1978 0 997600 -521.1978 -521.1978 -0.011770174 -0.011410564 -0.012962837 -0.01093712 -521.1978 0 997700 -521.1978 -521.1978 1.3243173e-06 1.2877059e-06 1.3509172e-06 1.3343286e-06 -521.1978 0 997800 -521.1978 -521.1978 -1.1112357e-08 -5.6312342e-09 -1.2249816e-08 -1.5456022e-08 -521.1978 0 997805 -521.1978 -521.1978 2.837292e-08 2.0937532e-08 2.7511822e-08 3.6669407e-08 -521.1978 0 Loop time of 0.612833 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.195546251 -521.197801657 -521.197801657 Force two-norm initial, final = 0.550939 3.88497e-11 Force max component initial, final = 0.408118 2.74269e-11 Final line search alpha, max atom move = 1 2.74269e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50347 | 0.50347 | 0.50347 | 0.0 | 82.15 Neigh | 0.036749 | 0.036749 | 0.036749 | 0.0 | 6.00 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 3.08 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.05305 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 997805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997805 -521.16706 -521.16706 -86.205056 -459.55338 -130.48161 331.41982 -521.16706 0 997900 -521.16851 -521.16851 18.170179 19.317812 22.186326 13.006398 -521.16851 0 998000 -521.16852 -521.16852 -0.20075077 0.88435064 -0.64069919 -0.84590375 -521.16852 0 998100 -521.16852 -521.16852 -0.10891545 -0.15284065 -0.1062526 -0.067653084 -521.16852 0 998200 -521.16852 -521.16852 0.0026365757 -0.015536666 0.012469763 0.01097663 -521.16852 0 998300 -521.16852 -521.16852 2.3368373e-06 -1.9047624e-06 -6.2088824e-06 1.5124157e-05 -521.16852 0 998400 -521.16852 -521.16852 -1.7370171e-07 -2.6511631e-08 -2.9460577e-07 -1.9998774e-07 -521.16852 0 998416 -521.16852 -521.16852 2.4596288e-09 -1.5137741e-09 2.1948873e-08 -1.3056212e-08 -521.16852 0 Loop time of 0.701021 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.167057226 -521.168515793 -521.168515793 Force two-norm initial, final = 0.469317 3.96518e-11 Force max component initial, final = 0.343794 1.64207e-11 Final line search alpha, max atom move = 1 1.64207e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58513 | 0.58513 | 0.58513 | 0.0 | 83.47 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 4.74 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 3.02 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.06073 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 998416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998416 -521.13596 -521.13596 -114.38924 -426.83479 -142.3825 226.04956 -521.13596 0 998500 -521.13691 -521.13691 -0.67452571 7.8935552 9.2374837 -19.154616 -521.13691 0 998600 -521.13691 -521.13691 -0.0062204446 0.1119067 0.012248557 -0.14281659 -521.13691 0 998700 -521.13691 -521.13691 -0.00094016867 0.014750149 -0.019222632 0.0016519775 -521.13691 0 998800 -521.13691 -521.13691 -9.9405575e-06 9.9598983e-05 -3.896496e-05 -9.0455695e-05 -521.13691 0 998863 -521.13691 -521.13691 -5.7707042e-08 -7.3868776e-08 1.2281937e-07 -2.2207172e-07 -521.13691 0 Loop time of 0.525726 on 1 procs for 447 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 = -521.135963514 -521.136913759 -521.136913759 Force two-norm initial, final = 0.403808 2.07394e-10 Force max component initial, final = 0.319334 1.66127e-10 Final line search alpha, max atom move = 1 1.66127e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44293 | 0.44293 | 0.44293 | 0.0 | 84.25 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 3.74 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.04681 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 998863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998863 -521.1042 -521.1042 -97.099391 -377.1707 -154.79417 240.6667 -521.1042 0 998900 -521.1048 -521.1048 -4.7997903 -3.607594 -6.2452262 -4.5465506 -521.1048 0 999000 -521.10481 -521.10481 -1.9345553 -4.0358117 -2.3093874 0.5415332 -521.10481 0 999100 -521.10481 -521.10481 0.2453595 0.19606117 0.62969786 -0.08968052 -521.10481 0 999200 -521.10481 -521.10481 0.21777136 0.54719118 -0.053618308 0.15974121 -521.10481 0 999300 -521.10481 -521.10481 -0.019712396 0.046126536 -0.0070245605 -0.098239162 -521.10481 0 999400 -521.10481 -521.10481 -0.00027846774 -0.00028023925 -0.00029077889 -0.00026438507 -521.10481 0 999498 -521.10481 -521.10481 6.7696666e-08 6.9938011e-08 6.1275544e-08 7.1876444e-08 -521.10481 0 Loop time of 0.765562 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.104195907 -521.104813451 -521.104813451 Force two-norm initial, final = 0.37188 1.02619e-10 Force max component initial, final = 0.282188 5.37709e-11 Final line search alpha, max atom move = 1 5.37709e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64758 | 0.64758 | 0.64758 | 0.0 | 84.59 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 3.55 Comm | 0.022227 | 0.022227 | 0.022227 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06777 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 999498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999498 -521.0754 -521.0754 -32.176502 -285.59597 -155.7635 344.82996 -521.0754 0 999500 -521.07543 -521.07543 -47.45628 -34.323852 -45.317238 -62.727749 -521.07543 0 999600 -521.07582 -521.07582 -13.994823 -17.814266 -18.93637 -5.2338329 -521.07582 0 999700 -521.07583 -521.07583 -0.11289833 0.11404192 -0.19383676 -0.25890016 -521.07583 0 999754 -521.07583 -521.07583 0.0069088691 -0.0073144788 0.026446285 0.0015948016 -521.07583 0 Loop time of 0.318107 on 1 procs for 256 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 = -521.075395587 -521.075826516 -521.075826516 Force two-norm initial, final = 0.36414 2.09301e-05 Force max component initial, final = 0.258 1.97884e-05 Final line search alpha, max atom move = 1 1.97884e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25298 | 0.25298 | 0.25298 | 0.0 | 79.53 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 9.07 Comm | 0.0099776 | 0.0099776 | 0.0099776 | 0.0 | 3.14 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.09 Other | | 0.02594 | | | 8.15 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: 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 = 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 : 999754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999754 -521.05411 -521.05411 111.54352 -47.578184 -109.17959 491.38834 -521.05411 0 999800 -521.05447 -521.05447 -39.159157 -49.180417 -68.676147 0.37909209 -521.05447 0 999900 -521.0545 -521.0545 2.3502366 3.6467688 2.5180713 0.88586962 -521.0545 0 1000000 -521.0545 -521.0545 0.1817289 0.39616037 0.067514903 0.081511418 -521.0545 0 1000100 -521.0545 -521.0545 0.4860044 0.98208063 -0.54123618 1.0171688 -521.0545 0 1000200 -521.0545 -521.0545 -0.0011803094 -0.0021527028 -0.0010462337 -0.00034199171 -521.0545 0 1000300 -521.0545 -521.0545 3.7987043e-06 2.4700025e-05 -2.0892633e-05 7.5887215e-06 -521.0545 0 1000400 -521.0545 -521.0545 -2.2550377e-09 -1.723438e-08 -1.0804238e-09 1.1549691e-08 -521.0545 0 1000446 -521.0545 -521.0545 3.9348678e-09 3.5652062e-08 -9.8690122e-09 -1.3978447e-08 -521.0545 0 Loop time of 0.859446 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.05410895 -521.054501926 -521.054501926 Force two-norm initial, final = 0.383462 3.26992e-11 Force max component initial, final = 0.367669 2.66785e-11 Final line search alpha, max atom move = 1 2.66785e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72667 | 0.72667 | 0.72667 | 0.0 | 84.55 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 3.57 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.09 Other | | 0.07641 | | | 8.89 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: 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 = 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 : 1000446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000446 -521.04434 -521.04434 311.26973 339.05498 -8.727527 603.48174 -521.04434 0 1000500 -521.04473 -521.04473 15.996939 19.237255 25.135271 3.6182907 -521.04473 0 1000600 -521.04476 -521.04476 -2.3221051 -2.5700655 -3.2565162 -1.1397336 -521.04476 0 1000700 -521.04476 -521.04476 0.35465805 0.48227699 -0.011622477 0.59331963 -521.04476 0 1000800 -521.04476 -521.04476 -0.29461827 1.4079693 -1.5682769 -0.72354723 -521.04476 0 1000900 -521.04476 -521.04476 -4.0873494e-05 0.00096380314 0.000103643 -0.0011900666 -521.04476 0 1001000 -521.04476 -521.04476 -7.7730995e-07 6.9860476e-07 8.8261509e-07 -3.9131497e-06 -521.04476 0 1001020 -521.04476 -521.04476 -1.4683942e-06 -1.6338374e-06 -1.2747996e-06 -1.4965456e-06 -521.04476 0 Loop time of 0.694574 on 1 procs for 574 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 = -521.044340827 -521.04475895 -521.04475895 Force two-norm initial, final = 0.520903 1.92065e-09 Force max component initial, final = 0.451576 1.22265e-09 Final line search alpha, max atom move = 1 1.22265e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57575 | 0.57575 | 0.57575 | 0.0 | 82.89 Neigh | 0.037392 | 0.037392 | 0.037392 | 0.0 | 5.38 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.05988 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1001020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001020 -521.04788 -521.04788 433.96496 663.71834 79.356493 558.82003 -521.04788 0 1001100 -521.0482 -521.0482 -1.3515269 0.49333038 -2.5844514 -1.9634595 -521.0482 0 1001200 -521.0482 -521.0482 0.056181193 -0.24037656 -0.62115294 1.0300731 -521.0482 0 1001300 -521.0482 -521.0482 0.26554629 0.2557851 0.24288009 0.2979737 -521.0482 0 1001346 -521.0482 -521.0482 0.0020054496 0.0048424192 0.0070387658 -0.0058648362 -521.0482 0 Loop time of 0.387966 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.047881945 -521.048202133 -521.048202133 Force two-norm initial, final = 0.653582 2.28659e-05 Force max component initial, final = 0.496714 5.26892e-06 Final line search alpha, max atom move = 1 5.26892e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32526 | 0.32526 | 0.32526 | 0.0 | 83.84 Neigh | 0.017142 | 0.017142 | 0.017142 | 0.0 | 4.42 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.94 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.09 Other | | 0.03373 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1001346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001346 -521.06292 -521.06292 356.30467 703.26015 80.188273 285.4656 -521.06292 0 1001400 -521.06308 -521.06308 -14.067602 -6.839041 5.2941834 -40.657947 -521.06308 0 1001500 -521.06308 -521.06308 0.47918941 0.74786564 1.3918888 -0.70218615 -521.06308 0 1001600 -521.06308 -521.06308 -0.73803308 -0.65444712 -0.89183561 -0.66781651 -521.06308 0 1001700 -521.06308 -521.06308 -0.50662325 -0.22357195 0.073752578 -1.3700504 -521.06308 0 1001800 -521.06308 -521.06308 0.016298902 -0.11128877 0.025933646 0.13425183 -521.06308 0 1001900 -521.06308 -521.06308 -0.39526942 -0.4465048 -0.39557449 -0.34372896 -521.06308 0 1002000 -521.06308 -521.06308 0.011175936 -0.040017897 0.045652677 0.027893028 -521.06308 0 1002084 -521.06308 -521.06308 0.0015737696 0.0021904266 0.00016694187 0.0023639402 -521.06308 0 Loop time of 0.842321 on 1 procs for 738 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 = -521.062922905 -521.063084097 -521.063084097 Force two-norm initial, final = 0.572993 6.57766e-06 Force max component initial, final = 0.526384 1.76954e-06 Final line search alpha, max atom move = 1 1.76954e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72352 | 0.72352 | 0.72352 | 0.0 | 85.90 Neigh | 0.019245 | 0.019245 | 0.019245 | 0.0 | 2.28 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 2.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.07456 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1002084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002084 -521.0854 -521.0854 125.56478 505.5573 3.5700317 -132.43298 -521.0854 0 1002100 -521.08578 -521.08578 -26.752923 -25.198562 -36.095019 -18.965189 -521.08578 0 1002200 -521.08582 -521.08582 -5.0707932 -0.091469973 4.0350732 -19.155983 -521.08582 0 1002300 -521.08583 -521.08583 0.0060357501 0.015024669 -0.00073511557 0.0038176972 -521.08583 0 1002400 -521.08583 -521.08583 -0.00012147661 -9.1577993e-05 -0.00024319412 -2.9657722e-05 -521.08583 0 1002500 -521.08583 -521.08583 7.1167344e-07 6.6292691e-07 7.7586591e-07 6.9622749e-07 -521.08583 0 1002554 -521.08583 -521.08583 -1.5742439e-09 2.2343153e-08 -4.0761989e-08 1.3696104e-08 -521.08583 0 Loop time of 0.583312 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.085404052 -521.085826205 -521.085826205 Force two-norm initial, final = 0.400052 4.30936e-11 Force max component initial, final = 0.37844 3.05137e-11 Final line search alpha, max atom move = 1 3.05137e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48843 | 0.48843 | 0.48843 | 0.0 | 83.73 Neigh | 0.025309 | 0.025309 | 0.025309 | 0.0 | 4.34 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 2.94 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.05181 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1002554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002554 -521.11293 -521.11293 -103.68399 304.40598 -79.346424 -536.11154 -521.11293 0 1002600 -521.11418 -521.11418 54.16952 149.52412 -33.949375 46.93381 -521.11418 0 1002700 -521.11421 -521.11421 1.7766289 3.2834179 3.8014733 -1.7550044 -521.11421 0 1002800 -521.11421 -521.11421 1.3629767 0.094793529 2.2582664 1.7358701 -521.11421 0 1002900 -521.11421 -521.11421 0.46017026 0.22734199 0.7801091 0.3730597 -521.11421 0 1003000 -521.11421 -521.11421 -0.29136779 -0.63361117 -0.40817038 0.16767817 -521.11421 0 1003100 -521.11421 -521.11421 0.00078643447 -6.749741e-05 0.0018183607 0.00060844015 -521.11421 0 1003151 -521.11421 -521.11421 -0.00034718968 -0.00036179282 -0.0003619087 -0.00031786753 -521.11421 0 Loop time of 0.70712 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.112930511 -521.114212158 -521.114212158 Force two-norm initial, final = 0.483823 4.51524e-07 Force max component initial, final = 0.401305 2.70879e-07 Final line search alpha, max atom move = 1 2.70879e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60456 | 0.60456 | 0.60456 | 0.0 | 85.50 Neigh | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.54 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.86 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.0636 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1003151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003151 -521.14599 -521.14599 -239.26034 226.53362 -116.68987 -827.62478 -521.14599 0 1003200 -521.14826 -521.14826 31.204935 50.270482 -21.123345 64.467669 -521.14826 0 1003300 -521.14835 -521.14835 -0.065545783 0.22331218 0.24663179 -0.66658132 -521.14835 0 1003400 -521.14835 -521.14835 -0.035821836 0.652762 -0.78903959 0.028812081 -521.14835 0 1003500 -521.14835 -521.14835 -5.5066647e-06 0.00032358661 -0.00043875177 9.8645165e-05 -521.14835 0 1003511 -521.14835 -521.14835 4.2008854e-05 0.00051050955 0.0011383842 -0.0015228671 -521.14835 0 Loop time of 0.486848 on 1 procs for 360 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.145992325 -521.148352328 -521.148352328 Force two-norm initial, final = 0.671009 1.48584e-06 Force max component initial, final = 0.619441 1.13991e-06 Final line search alpha, max atom move = 1 1.13991e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38595 | 0.38595 | 0.38595 | 0.0 | 79.28 Neigh | 0.04407 | 0.04407 | 0.04407 | 0.0 | 9.05 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 3.14 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.08 Other | | 0.04104 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1003511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003511 -521.18546 -521.18546 -296.95965 207.12808 -106.2725 -991.73453 -521.18546 0 1003600 -521.18872 -521.18872 17.794085 10.063009 16.415925 26.903322 -521.18872 0 1003700 -521.18876 -521.18876 2.3097859 2.6501774 3.327458 0.95172251 -521.18876 0 1003800 -521.18876 -521.18876 0.00088075054 0.00016083431 0.0013499732 0.0011314441 -521.18876 0 1003896 -521.18876 -521.18876 -1.0247534e-07 -5.2733809e-08 -3.9685595e-08 -2.1500661e-07 -521.18876 0 Loop time of 0.533719 on 1 procs for 385 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.185460646 -521.188758563 -521.188758563 Force two-norm initial, final = 0.789612 3.58456e-10 Force max component initial, final = 0.742131 1.60912e-10 Final line search alpha, max atom move = 1 1.60912e-10 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40588 | 0.40588 | 0.40588 | 0.0 | 76.05 Neigh | 0.067072 | 0.067072 | 0.067072 | 0.0 | 12.57 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.28 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.07 Other | | 0.0428 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 121 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 : 1003896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003896 -521.23006 -521.23006 -343.62711 116.25622 -81.200927 -1065.9366 -521.23006 0 1003900 -521.23048 -521.23048 -1115.9789 -1608.389 -1454.1751 -285.37248 -521.23048 0 1004000 -521.23411 -521.23411 -0.66319531 -0.38027953 -3.4035473 1.7942409 -521.23411 0 1004100 -521.23412 -521.23412 -1.5045935 -1.1994369 -1.430571 -1.8837725 -521.23412 0 1004200 -521.23412 -521.23412 0.38540892 0.61535563 0.18979571 0.35107542 -521.23412 0 1004300 -521.23412 -521.23412 -0.046910076 0.04711347 -0.15918504 -0.02865866 -521.23412 0 1004400 -521.23412 -521.23412 0.0054226469 0.0024147628 0.0073876486 0.0064655293 -521.23412 0 1004500 -521.23412 -521.23412 6.2183893e-07 -5.5056853e-06 9.1793272e-06 -1.808125e-06 -521.23412 0 1004577 -521.23412 -521.23412 2.7376652e-08 4.3879723e-08 1.1990664e-08 2.6259568e-08 -521.23412 0 Loop time of 0.814572 on 1 procs for 681 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 = -521.230059635 -521.234116467 -521.234116467 Force two-norm initial, final = 0.837632 4.07903e-11 Force max component initial, final = 0.797484 3.28176e-11 Final line search alpha, max atom move = 1 3.28176e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67066 | 0.67066 | 0.67066 | 0.0 | 82.33 Neigh | 0.049615 | 0.049615 | 0.049615 | 0.0 | 6.09 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 3.01 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.09 Other | | 0.06885 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1004577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004577 -521.27607 -521.27607 -407.6352 -60.142802 -66.387045 -1096.3757 -521.27607 0 1004600 -521.28031 -521.28031 -2.7269336 -8.3371864 -28.649025 28.80541 -521.28031 0 1004700 -521.28074 -521.28074 -1.7334687 -9.8361157 -6.9642197 11.599929 -521.28074 0 1004800 -521.28074 -521.28074 -1.0356828 -2.2870048 -0.83552326 0.015479518 -521.28074 0 1004900 -521.28074 -521.28074 -3.606058 -4.2591932 -3.5367843 -3.0221966 -521.28074 0 1005000 -521.28074 -521.28074 0.0020329353 0.0019980745 0.0022588523 0.0018418792 -521.28074 0 1005100 -521.28074 -521.28074 -2.2818274e-06 -1.4543791e-06 1.3203471e-05 -1.8594574e-05 -521.28074 0 1005200 -521.28074 -521.28074 -4.6345978e-09 -4.9542955e-09 3.3034442e-09 -1.2252942e-08 -521.28074 0 1005212 -521.28074 -521.28074 -3.5001112e-09 -1.8034441e-08 4.6192415e-09 2.9148659e-09 -521.28074 0 Loop time of 0.765091 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276070306 -521.280739069 -521.280739069 Force two-norm initial, final = 0.861408 1.49067e-11 Force max component initial, final = 0.820065 1.3485e-11 Final line search alpha, max atom move = 1 1.3485e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62085 | 0.62085 | 0.62085 | 0.0 | 81.15 Neigh | 0.05612 | 0.05612 | 0.05612 | 0.0 | 7.34 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 3.05 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06403 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 102 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 : 1005212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005212 -521.31909 -521.31909 -442.98154 -182.36029 -55.284177 -1091.3002 -521.31909 0 1005300 -521.32396 -521.32396 -7.5351262 -18.005236 18.344881 -22.945024 -521.32396 0 1005400 -521.32402 -521.32402 -0.47671333 -0.52304594 -0.53319326 -0.37390079 -521.32402 0 1005500 -521.32402 -521.32402 -0.16514088 0.33658936 0.014093761 -0.84610577 -521.32402 0 1005600 -521.32402 -521.32402 1.3219032 1.8038793 -0.18422482 2.3460552 -521.32402 0 1005700 -521.32402 -521.32402 0.40858625 0.75856189 0.012335226 0.45486164 -521.32402 0 1005800 -521.32402 -521.32402 0.18908589 0.011934705 0.24729932 0.30802364 -521.32402 0 1005900 -521.32402 -521.32402 0.19123753 -0.13211647 0.38174454 0.3240845 -521.32402 0 1006000 -521.32402 -521.32402 0.0068007744 -0.010100888 0.0748888 -0.04438559 -521.32402 0 1006100 -521.32402 -521.32402 0.033501345 0.072510583 0.011276083 0.01671737 -521.32402 0 1006200 -521.32402 -521.32402 0.042929458 0.050446195 0.038379855 0.039962325 -521.32402 0 1006300 -521.32402 -521.32402 -0.00060597538 0.00080358214 0.013368346 -0.015989854 -521.32402 0 1006400 -521.32402 -521.32402 6.4449889e-07 8.4507107e-07 -2.9676225e-06 4.0560481e-06 -521.32402 0 1006500 -521.32402 -521.32402 -3.6514268e-07 -2.6611798e-07 -3.2218229e-07 -5.0712778e-07 -521.32402 0 1006538 -521.32402 -521.32402 6.1155449e-09 8.7792154e-09 5.0610939e-09 4.5063254e-09 -521.32402 0 Loop time of 1.59444 on 1 procs for 1326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.3190946 -521.324023045 -521.324023045 Force two-norm initial, final = 0.869224 1.95041e-11 Force max component initial, final = 0.816064 6.56299e-12 Final line search alpha, max atom move = 1 6.56299e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 85.23 Neigh | 0.048275 | 0.048275 | 0.048275 | 0.0 | 3.03 Comm | 0.045566 | 0.045566 | 0.045566 | 0.0 | 2.86 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.09 Other | | 0.14 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1006538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006538 -521.35615 -521.35615 -416.69026 -154.1799 -29.426444 -1066.4644 -521.35615 0 1006600 -521.36074 -521.36074 -10.19997 -11.645569 -10.385028 -8.5693121 -521.36074 0 1006700 -521.36084 -521.36084 3.397268 2.6225681 2.7310983 4.8381375 -521.36084 0 1006800 -521.36084 -521.36084 0.28019669 0.64690603 0.061077176 0.13260686 -521.36084 0 1006900 -521.36084 -521.36084 -1.4683577 -1.4850633 -4.5689459 1.6489361 -521.36084 0 1007000 -521.36084 -521.36084 -0.00010726921 0.0002341171 -0.00043496834 -0.00012095639 -521.36084 0 1007039 -521.36084 -521.36084 0.00015129003 0.00016459893 0.00014754305 0.00014172811 -521.36084 0 Loop time of 0.623849 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.356149595 -521.360842669 -521.360842669 Force two-norm initial, final = 0.844393 2.0003e-07 Force max component initial, final = 0.797284 1.23015e-07 Final line search alpha, max atom move = 1 1.23015e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51234 | 0.51234 | 0.51234 | 0.0 | 82.13 Neigh | 0.039311 | 0.039311 | 0.039311 | 0.0 | 6.30 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 2.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.09 Other | | 0.05286 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1007039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007039 -521.38755 -521.38755 -383.63338 -114.58221 26.343217 -1062.6612 -521.38755 0 1007100 -521.39155 -521.39155 25.050107 21.774116 77.83797 -24.461763 -521.39155 0 1007200 -521.39173 -521.39173 0.15898216 0.45015804 -1.9693463 1.9961348 -521.39173 0 1007300 -521.39173 -521.39173 -0.0091140356 0.20633291 -0.10311273 -0.13056229 -521.39173 0 1007400 -521.39173 -521.39173 0.00022477927 9.0787254e-05 -0.00015717851 0.00074072906 -521.39173 0 1007424 -521.39173 -521.39173 0.00013734915 0.00016355336 6.5087089e-05 0.000183407 -521.39173 0 Loop time of 0.490148 on 1 procs for 385 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 = -521.3875547 -521.391728974 -521.391728974 Force two-norm initial, final = 0.830613 1.05725e-06 Force max component initial, final = 0.794234 2.51607e-07 Final line search alpha, max atom move = 1 2.51607e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37913 | 0.37913 | 0.37913 | 0.0 | 77.35 Neigh | 0.056516 | 0.056516 | 0.056516 | 0.0 | 11.53 Comm | 0.015725 | 0.015725 | 0.015725 | 0.0 | 3.21 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.08 Other | | 0.03829 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1007424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007424 -521.41722 -521.41722 -442.82396 -339.79911 102.97165 -1091.6444 -521.41722 0 1007500 -521.42083 -521.42083 -65.641125 -355.9759 193.74091 -34.688388 -521.42083 0 1007600 -521.42087 -521.42087 -0.20617142 3.0476544 -0.3737596 -3.292409 -521.42087 0 1007700 -521.42087 -521.42087 -0.013637978 0.12408117 -0.10291639 -0.062078717 -521.42087 0 1007800 -521.42087 -521.42087 -0.016413987 0.21972064 0.11185409 -0.38081669 -521.42087 0 1007900 -521.42087 -521.42087 -8.2125392e-05 0.000175731 -0.00082784334 0.00040573616 -521.42087 0 1008000 -521.42087 -521.42087 -2.383708e-06 -2.7162194e-06 -2.378062e-06 -2.0568426e-06 -521.42087 0 1008035 -521.42087 -521.42087 -9.089955e-08 -1.1095493e-07 -1.0997074e-07 -5.1772971e-08 -521.42087 0 Loop time of 0.75258 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.417218822 -521.420869112 -521.420869112 Force two-norm initial, final = 0.880351 1.23739e-10 Force max component initial, final = 0.815682 8.28844e-11 Final line search alpha, max atom move = 1 8.28844e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63659 | 0.63659 | 0.63659 | 0.0 | 84.59 Neigh | 0.027547 | 0.027547 | 0.027547 | 0.0 | 3.66 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.90 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06582 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1008035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008035 -521.44942 -521.44942 -556.87412 -787.00948 168.28303 -1051.8959 -521.44942 0 1008100 -521.45217 -521.45217 -232.71575 -116.47122 -154.65118 -427.02483 -521.45217 0 1008200 -521.45223 -521.45223 7.4432682 6.9968392 8.7154495 6.6175159 -521.45223 0 1008300 -521.45223 -521.45223 -0.0037587931 0.0021607446 -0.0025762919 -0.010860832 -521.45223 0 1008400 -521.45223 -521.45223 -0.00019769238 -0.00018984342 -0.00019755508 -0.00020567863 -521.45223 0 1008500 -521.45223 -521.45223 -2.9303302e-07 -2.9904174e-07 -4.0224617e-07 -1.7781115e-07 -521.45223 0 1008551 -521.45223 -521.45223 -2.5086858e-09 1.3092508e-08 -1.5786746e-08 -4.8318195e-09 -521.45223 0 Loop time of 0.650956 on 1 procs for 516 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 = -521.44942107 -521.452234811 -521.452234811 Force two-norm initial, final = 1.00284 1.7392e-11 Force max component initial, final = 0.785758 1.17867e-11 Final line search alpha, max atom move = 1 1.17867e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53486 | 0.53486 | 0.53486 | 0.0 | 82.17 Neigh | 0.041032 | 0.041032 | 0.041032 | 0.0 | 6.30 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 3.01 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05476 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1008551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008551 -521.48359 -521.48359 -512.76694 -996.85441 218.42028 -759.86669 -521.48359 0 1008600 -521.4848 -521.4848 175.596 10.524947 232.78107 283.48198 -521.4848 0 1008700 -521.48489 -521.48489 -0.64915725 -1.3161761 0.23990932 -0.87120499 -521.48489 0 1008800 -521.48489 -521.48489 1.40495 2.7228597 1.3734044 0.11858596 -521.48489 0 1008900 -521.48489 -521.48489 0.0067608817 0.0073558765 0.0077283611 0.0051984074 -521.48489 0 1009000 -521.48489 -521.48489 1.6724539e-07 1.269521e-06 -5.697909e-07 -1.9799397e-07 -521.48489 0 1009100 -521.48489 -521.48489 6.3277782e-08 -2.640996e-08 8.1537831e-08 1.3470548e-07 -521.48489 0 1009112 -521.48489 -521.48489 -7.4613681e-09 -1.4873657e-08 -9.1043011e-09 1.593854e-09 -521.48489 0 Loop time of 0.685932 on 1 procs for 561 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 = -521.483590852 -521.484889386 -521.484889386 Force two-norm initial, final = 0.95584 2.31409e-11 Force max component initial, final = 0.744419 1.11072e-11 Final line search alpha, max atom move = 1 1.11072e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57382 | 0.57382 | 0.57382 | 0.0 | 83.66 Neigh | 0.032804 | 0.032804 | 0.032804 | 0.0 | 4.78 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05859 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1009112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009112 -521.51232 -521.51232 -232.69406 -733.74437 255.09359 -219.43142 -521.51232 0 1009200 -521.51254 -521.51254 -56.729248 -70.456373 -64.758873 -34.972497 -521.51254 0 1009300 -521.51255 -521.51255 -0.60107929 -2.3464681 -0.074580761 0.61781103 -521.51255 0 1009400 -521.51255 -521.51255 0.120781 0.028045339 0.18268541 0.15161226 -521.51255 0 1009500 -521.51255 -521.51255 0.66860055 0.49661816 0.61171486 0.89746865 -521.51255 0 1009600 -521.51255 -521.51255 0.038721601 0.066528697 0.096139578 -0.046503471 -521.51255 0 1009700 -521.51255 -521.51255 0.075878984 0.070374176 0.076399187 0.08086359 -521.51255 0 1009800 -521.51255 -521.51255 0.16126793 0.26496519 -0.048083744 0.26692234 -521.51255 0 1009900 -521.51255 -521.51255 0.00056049995 0.00061245584 0.00051999866 0.00054904535 -521.51255 0 1009912 -521.51255 -521.51255 0.00074943085 0.00072667162 0.0007792296 0.00074239134 -521.51255 0 Loop time of 0.942285 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.512324556 -521.512549049 -521.512549049 Force two-norm initial, final = 0.603857 9.70067e-07 Force max component initial, final = 0.547814 5.8164e-07 Final line search alpha, max atom move = 1 5.8164e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81877 | 0.81877 | 0.81877 | 0.0 | 86.89 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 1.39 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.09 Other | | 0.08308 | | | 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009912 -521.52847 -521.52847 129.46887 -224.04151 257.52243 354.92569 -521.52847 0 1010000 -521.52906 -521.52906 9.4042091 8.5845931 12.256741 7.3712931 -521.52906 0 1010100 -521.52907 -521.52907 -0.07665138 0.097622551 -0.041280313 -0.28629638 -521.52907 0 1010200 -521.52907 -521.52907 -0.015204126 -0.14670567 -0.16816387 0.26925716 -521.52907 0 1010300 -521.52907 -521.52907 0.0029580876 -0.0030228951 0.0026084167 0.0092887412 -521.52907 0 1010400 -521.52907 -521.52907 -0.00057907956 -0.00058940235 -0.00056178758 -0.00058604874 -521.52907 0 1010500 -521.52907 -521.52907 7.679916e-07 8.5178616e-07 8.2891149e-07 6.2327713e-07 -521.52907 0 1010587 -521.52907 -521.52907 -2.1547724e-08 -2.5845877e-08 -1.9420129e-08 -1.9377165e-08 -521.52907 0 Loop time of 0.779484 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.528474318 -521.529069757 -521.529069757 Force two-norm initial, final = 0.380237 2.85035e-11 Force max component initial, final = 0.264968 1.92988e-11 Final line search alpha, max atom move = 1 1.92988e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66128 | 0.66128 | 0.66128 | 0.0 | 84.84 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 3.71 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06617 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1010587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010587 -521.52947 -521.52947 395.46005 208.76919 202.71424 774.8967 -521.52947 0 1010600 -521.53089 -521.53089 357.87184 374.13459 383.07646 316.40447 -521.53089 0 1010700 -521.53115 -521.53115 11.241917 18.904302 13.591023 1.2304262 -521.53115 0 1010800 -521.53115 -521.53115 -0.46730014 -0.49890725 -0.76882819 -0.13416499 -521.53115 0 1010900 -521.53115 -521.53115 0.058694796 0.050480712 0.12628568 -0.00068200889 -521.53115 0 1011000 -521.53115 -521.53115 0.0012053497 -0.0005455751 0.00074325013 0.0034183741 -521.53115 0 1011100 -521.53115 -521.53115 1.2089622e-08 1.6179289e-08 6.7463896e-08 -4.7374319e-08 -521.53115 0 1011141 -521.53115 -521.53115 -2.0269294e-08 -3.152387e-08 -5.1342605e-08 2.2058592e-08 -521.53115 0 Loop time of 0.713835 on 1 procs for 554 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 = -521.529474308 -521.531149102 -521.531149102 Force two-norm initial, final = 0.639294 4.83579e-11 Force max component initial, final = 0.578539 3.8339e-11 Final line search alpha, max atom move = 1 3.8339e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58938 | 0.58938 | 0.58938 | 0.0 | 82.57 Neigh | 0.039786 | 0.039786 | 0.039786 | 0.0 | 5.57 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 3.02 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.06234 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1011141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011141 -521.51484 -521.51484 501.49776 397.52243 107.57122 999.39963 -521.51484 0 1011200 -521.51723 -521.51723 8.8076391 27.044618 -32.701303 32.079602 -521.51723 0 1011300 -521.51728 -521.51728 -0.65243927 -0.7823543 -0.54732375 -0.62763974 -521.51728 0 1011400 -521.51728 -521.51728 -1.8386041 -3.231535 -1.4492398 -0.83503749 -521.51728 0 1011500 -521.51728 -521.51728 0.01841636 -0.052626757 0.26497467 -0.15709883 -521.51728 0 1011600 -521.51728 -521.51728 -0.58754886 -0.94260124 0.27685683 -1.0969022 -521.51728 0 1011700 -521.51728 -521.51728 -0.70508492 -1.7060544 0.093730728 -0.50293105 -521.51728 0 1011800 -521.51728 -521.51728 -0.1556766 -0.28205639 -0.2649243 0.079950903 -521.51728 0 1011900 -521.51728 -521.51728 0.0020370708 0.006890875 0.0005297028 -0.0013093653 -521.51728 0 1012000 -521.51728 -521.51728 1.8894312e-06 2.5370829e-05 2.6061803e-07 -1.9963153e-05 -521.51728 0 1012100 -521.51728 -521.51728 4.5622212e-06 3.9143344e-06 4.3031211e-06 5.4692081e-06 -521.51728 0 1012198 -521.51728 -521.51728 6.9460206e-08 9.1383945e-08 6.8582766e-08 4.8413908e-08 -521.51728 0 Loop time of 1.26956 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.514843586 -521.517276469 -521.517276469 Force two-norm initial, final = 0.830938 9.27717e-11 Force max component initial, final = 0.746275 6.8251e-11 Final line search alpha, max atom move = 1 6.8251e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 84.84 Neigh | 0.043972 | 0.043972 | 0.043972 | 0.0 | 3.46 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 2.88 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.09 Other | | 0.1107 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 1012198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012198 -521.4855 -521.4855 515.07785 404.88504 35.475844 1104.8727 -521.4855 0 1012200 -521.48564 -521.48564 -93.300228 -80.194789 -13.259989 -186.44591 -521.48564 0 1012300 -521.4882 -521.4882 7.4154487 2.2366178 15.053055 4.956673 -521.4882 0 1012400 -521.4882 -521.4882 7.1645356 6.4099212 5.4714169 9.6122686 -521.4882 0 1012500 -521.4882 -521.4882 -0.0046055197 0.020834865 0.0067122571 -0.041363681 -521.4882 0 1012600 -521.4882 -521.4882 9.4237747e-07 1.2963092e-06 4.6778487e-07 1.0630383e-06 -521.4882 0 1012660 -521.4882 -521.4882 -1.982472e-07 -1.2308942e-07 -1.8717197e-07 -2.8448021e-07 -521.4882 0 Loop time of 0.603208 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 = -521.485504648 -521.488201416 -521.488201416 Force two-norm initial, final = 0.902758 2.75649e-10 Force max component initial, final = 0.825194 2.12451e-10 Final line search alpha, max atom move = 1 2.12451e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 81.51 Neigh | 0.041813 | 0.041813 | 0.041813 | 0.0 | 6.93 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05093 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1012660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012660 -521.44522 -521.44522 537.19389 395.72606 49.553622 1166.302 -521.44522 0 1012700 -521.44785 -521.44785 97.463557 47.738399 117.83366 126.81861 -521.44785 0 1012800 -521.44794 -521.44794 31.91817 41.368049 73.876774 -19.490312 -521.44794 0 1012900 -521.44794 -521.44794 0.076906829 0.11453663 0.13229645 -0.016112589 -521.44794 0 1013000 -521.44794 -521.44794 -4.3939907e-06 -0.00024455221 0.00019406705 3.7303195e-05 -521.44794 0 1013100 -521.44794 -521.44794 7.1596835e-08 -3.6264665e-07 7.1073561e-07 -1.3329845e-07 -521.44794 0 1013148 -521.44794 -521.44794 3.3891188e-08 1.6784509e-08 2.97524e-08 5.5136656e-08 -521.44794 0 Loop time of 0.631204 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 = -521.445218382 -521.447942101 -521.447942101 Force two-norm initial, final = 0.941902 5.04283e-11 Force max component initial, final = 0.871246 4.11842e-11 Final line search alpha, max atom move = 1 4.11842e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49499 | 0.49499 | 0.49499 | 0.0 | 78.42 Neigh | 0.064863 | 0.064863 | 0.064863 | 0.0 | 10.28 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 3.17 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.08 Other | | 0.0507 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1013148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013148 -521.40056 -521.40056 589.78335 454.50075 147.39231 1167.457 -521.40056 0 1013200 -521.40307 -521.40307 -18.076103 -80.270641 -63.754899 89.797231 -521.40307 0 1013300 -521.4031 -521.4031 2.0030391 1.351527 1.7813205 2.8762697 -521.4031 0 1013400 -521.4031 -521.4031 0.32767125 -0.17402736 0.42554773 0.7314934 -521.4031 0 1013500 -521.4031 -521.4031 0.01864586 -0.1012721 0.12183759 0.035372089 -521.4031 0 1013600 -521.4031 -521.4031 -0.00048506335 -0.0046441882 0.00011561326 0.0030733848 -521.4031 0 1013700 -521.4031 -521.4031 -1.592133e-05 -2.3130423e-05 1.989116e-05 -4.4524726e-05 -521.4031 0 1013800 -521.4031 -521.4031 9.3650011e-09 -1.0678514e-07 4.6555413e-08 8.832473e-08 -521.4031 0 1013843 -521.4031 -521.4031 7.111791e-08 3.428933e-08 9.948567e-08 7.9578731e-08 -521.4031 0 Loop time of 0.840605 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.400559601 -521.403097764 -521.403097764 Force two-norm initial, final = 0.960229 1.16371e-10 Force max component initial, final = 0.872292 7.43579e-11 Final line search alpha, max atom move = 1 7.43579e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70667 | 0.70667 | 0.70667 | 0.0 | 84.07 Neigh | 0.036199 | 0.036199 | 0.036199 | 0.0 | 4.31 Comm | 0.024361 | 0.024361 | 0.024361 | 0.0 | 2.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.07248 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1013843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013843 -521.358 -521.358 591.2408 503.72814 245.29559 1024.6987 -521.358 0 1013900 -521.35987 -521.35987 -10.210918 -1.1041016 -2.1266049 -27.402047 -521.35987 0 1014000 -521.35993 -521.35993 3.2751311 3.1009163 3.4367555 3.2877216 -521.35993 0 1014100 -521.35993 -521.35993 0.032094809 -0.057346443 -0.047744345 0.20137521 -521.35993 0 1014111 -521.35993 -521.35993 -0.11051002 -0.16729803 -0.055375547 -0.10885647 -521.35993 0 Loop time of 0.339487 on 1 procs for 268 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 = -521.35799914 -521.359926317 -521.359926317 Force two-norm initial, final = 0.886469 0.000194648 Force max component initial, final = 0.765803 0.000125049 Final line search alpha, max atom move = 1 0.000125049 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26471 | 0.26471 | 0.26471 | 0.0 | 77.97 Neigh | 0.036466 | 0.036466 | 0.036466 | 0.0 | 10.74 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 3.21 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.09 Other | | 0.02706 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014111 -521.32064 -521.32064 458.16301 407.22615 247.18799 720.07488 -521.32064 0 1014200 -521.32163 -521.32163 2.2411397 3.0399011 0.44626901 3.2372489 -521.32163 0 1014300 -521.32164 -521.32164 -0.60622214 0.79674602 -1.3981108 -1.2173017 -521.32164 0 1014400 -521.32164 -521.32164 0.0026867331 -0.0084666808 0.0055975336 0.010929346 -521.32164 0 1014500 -521.32164 -521.32164 -2.3457878e-08 9.2258478e-08 1.1068163e-07 -2.7331374e-07 -521.32164 0 1014561 -521.32164 -521.32164 -6.1352819e-09 -6.4897783e-09 -4.6141622e-09 -7.3019052e-09 -521.32164 0 Loop time of 0.538361 on 1 procs for 450 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 = -521.320644606 -521.321635769 -521.321635769 Force two-norm initial, final = 0.654524 1.28522e-11 Force max component initial, final = 0.538265 5.45836e-12 Final line search alpha, max atom move = 1 5.45836e-12 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44389 | 0.44389 | 0.44389 | 0.0 | 82.45 Neigh | 0.032501 | 0.032501 | 0.032501 | 0.0 | 6.04 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 3.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04523 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 63 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 : 1014561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014561 -521.28857 -521.28857 230.1468 172.08787 142.75788 375.59464 -521.28857 0 1014600 -521.28882 -521.28882 -21.514824 18.17337 -41.656795 -41.061047 -521.28882 0 1014700 -521.28883 -521.28883 0.74119636 1.0263991 1.7094891 -0.51229919 -521.28883 0 1014800 -521.28883 -521.28883 -0.68885618 -0.06602755 -1.0293762 -0.97116475 -521.28883 0 1014851 -521.28883 -521.28883 -0.0020113745 0.011982513 -0.0052065985 -0.012810038 -521.28883 0 Loop time of 0.38375 on 1 procs for 290 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.288568905 -521.28883244 -521.28883244 Force two-norm initial, final = 0.331178 2.53887e-05 Force max component initial, final = 0.28081 9.57734e-06 Final line search alpha, max atom move = 1 9.57734e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30781 | 0.30781 | 0.30781 | 0.0 | 80.21 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 8.06 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 3.09 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.08 Other | | 0.03277 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1014851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014851 -521.26203 -521.26203 30.218209 -51.516307 1.2530598 140.91787 -521.26203 0 1014900 -521.26205 -521.26205 5.7610312 4.09158 9.0495356 4.1419778 -521.26205 0 1015000 -521.26206 -521.26206 0.15721462 0.25089751 0.2098468 0.010899546 -521.26206 0 1015100 -521.26206 -521.26206 -0.051738696 -0.086852154 -0.13532312 0.066959187 -521.26206 0 1015200 -521.26206 -521.26206 -0.0050382982 -0.0069870627 -0.0052572577 -0.0028705744 -521.26206 0 1015205 -521.26206 -521.26206 -1.6428437e-05 -0.00059105797 0.00085664273 -0.00031487008 -521.26206 0 Loop time of 0.420259 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.262030981 -521.262055578 -521.262055578 Force two-norm initial, final = 0.113525 1.8061e-06 Force max component initial, final = 0.105365 6.40532e-07 Final line search alpha, max atom move = 1 6.40532e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35874 | 0.35874 | 0.35874 | 0.0 | 85.36 Neigh | 0.012003 | 0.012003 | 0.012003 | 0.0 | 2.86 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 2.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.0371 | | | 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: 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 = 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 : 1015205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015205 -521.24303 -521.24303 -49.479733 -126.82229 -95.871687 74.254777 -521.24303 0 1015300 -521.24312 -521.24312 -0.42746435 1.5322732 -1.7091802 -1.105486 -521.24312 0 1015400 -521.24312 -521.24312 -0.059701883 0.0057303183 -0.02117364 -0.16366233 -521.24312 0 1015500 -521.24312 -521.24312 0.63748319 0.72144272 0.52663517 0.66437167 -521.24312 0 1015528 -521.24312 -521.24312 -0.073715542 -0.15289801 -0.01630544 -0.051943171 -521.24312 0 Loop time of 0.37266 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.243027323 -521.243124545 -521.243124545 Force two-norm initial, final = 0.139294 0.000143401 Force max component initial, final = 0.0948272 0.000114326 Final line search alpha, max atom move = 1 0.000114326 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31863 | 0.31863 | 0.31863 | 0.0 | 85.50 Neigh | 0.010263 | 0.010263 | 0.010263 | 0.0 | 2.75 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 2.84 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.10 Other | | 0.03276 | | | 8.79 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: 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 = 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 : 1015528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015528 -521.23388 -521.23388 0.09410922 -26.16424 -92.08931 118.53588 -521.23388 0 1015600 -521.23411 -521.23411 -1.0511665 -2.5536572 -7.0305258 6.4306836 -521.23411 0 1015700 -521.23412 -521.23412 0.43374007 0.42271309 0.38014774 0.49835938 -521.23412 0 1015747 -521.23412 -521.23412 -0.0067761775 -0.0099656105 -0.0048040876 -0.0055588343 -521.23412 0 Loop time of 0.281073 on 1 procs for 219 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 = -521.233883819 -521.23411535 -521.23411535 Force two-norm initial, final = 0.135004 1.43458e-05 Force max component initial, final = 0.0886289 7.45124e-06 Final line search alpha, max atom move = 1 7.45124e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23919 | 0.23919 | 0.23919 | 0.0 | 85.10 Neigh | 0.0080073 | 0.0080073 | 0.0080073 | 0.0 | 2.85 Comm | 0.008132 | 0.008132 | 0.008132 | 0.0 | 2.89 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.11 Other | | 0.02539 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1015747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015747 -521.23491 -521.23491 96.08811 135.55862 6.0442153 146.6615 -521.23491 0 1015800 -521.23525 -521.23525 -1.1864349 -0.98269604 0.0069394213 -2.583548 -521.23525 0 1015900 -521.23525 -521.23525 -0.0034404712 -0.0038670607 0.051060114 -0.057514467 -521.23525 0 1016000 -521.23525 -521.23525 -0.0015265712 0.0043127024 0.0019513383 -0.010843754 -521.23525 0 1016100 -521.23525 -521.23525 6.0466243e-06 -0.00014762667 0.00013971909 2.6047455e-05 -521.23525 0 1016200 -521.23525 -521.23525 1.5990766e-07 6.1705444e-07 2.0750725e-08 -1.5808218e-07 -521.23525 0 1016220 -521.23525 -521.23525 1.7835364e-09 7.8740514e-09 -1.7397099e-08 1.4873657e-08 -521.23525 0 Loop time of 0.541247 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.234910855 -521.235252189 -521.235252189 Force two-norm initial, final = 0.173422 1.99507e-11 Force max component initial, final = 0.109656 1.30076e-11 Final line search alpha, max atom move = 1 1.30076e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46648 | 0.46648 | 0.46648 | 0.0 | 86.19 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 2.02 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.82 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04793 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016220 -521.24326 -521.24326 125.17683 186.32346 124.18888 65.018142 -521.24326 0 1016300 -521.24376 -521.24376 -2.050232 4.4455621 -3.6778726 -6.9183855 -521.24376 0 1016400 -521.24376 -521.24376 -1.5191117 -2.0527365 0.16494523 -2.6695439 -521.24376 0 1016500 -521.24376 -521.24376 -0.58257066 -1.1980912 -0.099904398 -0.44971643 -521.24376 0 1016600 -521.24376 -521.24376 -1.0596616 -0.72154958 -1.0491938 -1.4082413 -521.24376 0 1016700 -521.24376 -521.24376 0.11721922 0.12252043 0.13642921 0.092708027 -521.24376 0 1016800 -521.24376 -521.24376 0.00063839038 0.00054342216 -0.0010135884 0.0023853374 -521.24376 0 1016900 -521.24376 -521.24376 1.0325205e-05 1.0889621e-05 -4.0570282e-05 6.0656275e-05 -521.24376 0 1017000 -521.24376 -521.24376 6.4351017e-08 2.5974846e-07 -2.0483221e-07 1.381368e-07 -521.24376 0 1017035 -521.24376 -521.24376 -1.1627222e-08 -4.1966402e-08 -6.9063725e-08 7.614846e-08 -521.24376 0 Loop time of 0.947118 on 1 procs for 815 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 = -521.24325813 -521.24375828 -521.24375828 Force two-norm initial, final = 0.201121 8.68075e-11 Force max component initial, final = 0.139309 5.6936e-11 Final line search alpha, max atom move = 1 5.6936e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8142 | 0.8142 | 0.8142 | 0.0 | 85.97 Neigh | 0.020034 | 0.020034 | 0.020034 | 0.0 | 2.12 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 2.87 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.08466 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1017035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017035 -521.25417 -521.25417 57.032829 93.507048 188.46725 -110.87581 -521.25417 0 1017100 -521.25495 -521.25495 -2.5760002 -5.0909753 0.428462 -3.0654872 -521.25495 0 1017200 -521.25497 -521.25497 -2.8005034 -2.5416811 -3.0711203 -2.7887089 -521.25497 0 1017300 -521.25497 -521.25497 -0.00056719363 -0.01221321 0.0076695634 0.0028420657 -521.25497 0 1017400 -521.25497 -521.25497 -0.00064148939 -0.00062683619 -0.00067360846 -0.00062402351 -521.25497 0 1017438 -521.25497 -521.25497 -6.8587244e-08 3.8897575e-07 -2.78566e-06 2.1909226e-06 -521.25497 0 Loop time of 0.501924 on 1 procs for 403 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 = -521.254174495 -521.254968629 -521.254968629 Force two-norm initial, final = 0.210357 2.71969e-09 Force max component initial, final = 0.140908 2.08246e-09 Final line search alpha, max atom move = 1 2.08246e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41566 | 0.41566 | 0.41566 | 0.0 | 82.81 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 5.37 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 3.01 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04367 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1017438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017438 -521.26362 -521.26362 -53.130331 -26.444604 161.31035 -294.25674 -521.26362 0 1017500 -521.26471 -521.26471 -7.2188917 10.413973 -4.5496533 -27.520995 -521.26471 0 1017600 -521.26475 -521.26475 -2.8020673 -4.356288 -2.1805759 -1.869338 -521.26475 0 1017700 -521.26475 -521.26475 -0.0005035429 0.1243261 -0.029854476 -0.095982257 -521.26475 0 1017800 -521.26475 -521.26475 8.1481841e-06 7.2875414e-06 6.3118966e-06 1.0845114e-05 -521.26475 0 1017871 -521.26475 -521.26475 5.0878303e-09 -4.6206381e-08 1.3901548e-07 -7.7545607e-08 -521.26475 0 Loop time of 0.528831 on 1 procs for 433 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 = -521.263616191 -521.264747074 -521.264747074 Force two-norm initial, final = 0.27893 1.27119e-10 Force max component initial, final = 0.219986 1.03908e-10 Final line search alpha, max atom move = 1 1.03908e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43027 | 0.43027 | 0.43027 | 0.0 | 81.36 Neigh | 0.037589 | 0.037589 | 0.037589 | 0.0 | 7.11 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 3.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04435 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1017871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017871 -521.26972 -521.26972 -111.813 -15.395369 68.014075 -388.05769 -521.26972 0 1017900 -521.27078 -521.27078 16.781744 -5.7951763 25.852024 30.288386 -521.27078 0 1018000 -521.27088 -521.27088 -3.5008282 -7.0682215 3.3612441 -6.7955072 -521.27088 0 1018100 -521.27088 -521.27088 -0.33936661 -0.45545149 -0.2284709 -0.33417743 -521.27088 0 1018200 -521.27088 -521.27088 0.083264315 0.12351491 0.086755095 0.03952294 -521.27088 0 1018300 -521.27088 -521.27088 -0.0061854594 -0.0068375244 -0.0073061883 -0.0044126657 -521.27088 0 1018400 -521.27088 -521.27088 -4.2751159e-05 -4.1799007e-05 -4.2683694e-05 -4.3770776e-05 -521.27088 0 1018500 -521.27088 -521.27088 -1.2207964e-08 1.217317e-08 -1.7483986e-08 -3.1313075e-08 -521.27088 0 1018564 -521.27088 -521.27088 -9.5576216e-08 -1.6219563e-07 -1.2560895e-07 1.0759328e-09 -521.27088 0 Loop time of 0.825124 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269723631 -521.270882457 -521.270882457 Force two-norm initial, final = 0.315853 1.57958e-10 Force max component initial, final = 0.290073 1.21218e-10 Final line search alpha, max atom move = 1 1.21218e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68499 | 0.68499 | 0.68499 | 0.0 | 83.02 Neigh | 0.043353 | 0.043353 | 0.043353 | 0.0 | 5.25 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.07141 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1018564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018564 -521.27224 -521.27224 -83.754353 150.05958 -40.902219 -360.42042 -521.27224 0 1018600 -521.27293 -521.27293 20.044242 11.125335 29.480388 19.527002 -521.27293 0 1018700 -521.27298 -521.27298 0.19030099 0.93317881 0.47351178 -0.83578763 -521.27298 0 1018800 -521.27298 -521.27298 0.36578812 0.79142299 0.12804595 0.17789542 -521.27298 0 1018900 -521.27298 -521.27298 -0.0091830884 0.13866996 -0.027525124 -0.1386941 -521.27298 0 1019000 -521.27298 -521.27298 0.0036408674 0.0039344352 0.00074883447 0.0062393325 -521.27298 0 1019048 -521.27298 -521.27298 0.00014924413 0.00032430348 -0.0013958073 0.0015192362 -521.27298 0 Loop time of 0.557536 on 1 procs for 484 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 = -521.27223936 -521.272983156 -521.272983156 Force two-norm initial, final = 0.305724 1.64727e-06 Force max component initial, final = 0.269372 1.13554e-06 Final line search alpha, max atom move = 1 1.13554e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 85.23 Neigh | 0.016216 | 0.016216 | 0.016216 | 0.0 | 2.91 Comm | 0.016185 | 0.016185 | 0.016185 | 0.0 | 2.90 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04933 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1019048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019048 -521.27197 -521.27197 -13.576267 340.45246 -121.9653 -259.21596 -521.27197 0 1019100 -521.2722 -521.2722 13.461652 14.858191 8.7317634 16.795002 -521.2722 0 1019200 -521.27221 -521.27221 -0.13405862 1.8402445 -0.59882458 -1.6435958 -521.27221 0 1019300 -521.27221 -521.27221 0.005509035 -0.0052752558 -0.0055281263 0.027330487 -521.27221 0 1019400 -521.27221 -521.27221 6.7164836e-05 0.00020352725 1.3283738e-05 -1.531648e-05 -521.27221 0 1019500 -521.27221 -521.27221 8.7285197e-09 1.9945981e-08 1.7976238e-09 4.4419538e-09 -521.27221 0 1019537 -521.27221 -521.27221 3.9590769e-08 6.3011937e-08 2.681876e-08 2.8941609e-08 -521.27221 0 Loop time of 0.591824 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271967536 -521.272207266 -521.272207266 Force two-norm initial, final = 0.335077 5.8273e-11 Force max component initial, final = 0.254415 4.70787e-11 Final line search alpha, max atom move = 1 4.70787e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49438 | 0.49438 | 0.49438 | 0.0 | 83.54 Neigh | 0.027497 | 0.027497 | 0.027497 | 0.0 | 4.65 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.05183 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1019537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019537 -521.27098 -521.27098 19.367777 347.31429 -149.91633 -139.29464 -521.27098 0 1019600 -521.27104 -521.27104 8.0478353 10.635359 11.319155 2.1889918 -521.27104 0 1019700 -521.27104 -521.27104 0.36044491 0.11336472 0.60468295 0.36328704 -521.27104 0 1019800 -521.27104 -521.27104 0.022504595 0.0031798114 0.11249935 -0.048165374 -521.27104 0 1019900 -521.27104 -521.27104 0.0041272802 0.0041226938 0.0041241794 0.0041349675 -521.27104 0 1020000 -521.27104 -521.27104 5.4648042e-07 3.2735869e-07 8.9693644e-07 4.1514615e-07 -521.27104 0 1020097 -521.27104 -521.27104 1.5386369e-08 1.3093704e-08 2.4905789e-08 8.1596158e-09 -521.27104 0 Loop time of 0.664696 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.270981532 -521.271044534 -521.271044534 Force two-norm initial, final = 0.302566 2.23031e-11 Force max component initial, final = 0.259526 1.86116e-11 Final line search alpha, max atom move = 1 1.86116e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56714 | 0.56714 | 0.56714 | 0.0 | 85.32 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 2.54 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.09 Other | | 0.06062 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 1020097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020097 -521.27163 -521.27163 -21.234089 70.88957 -126.42256 -8.1692742 -521.27163 0 1020100 -521.27169 -521.27169 -241.69733 -630.75583 194.72152 -289.05767 -521.27169 0 1020200 -521.27195 -521.27195 -5.6417499 -4.1930054 -5.166267 -7.5659774 -521.27195 0 1020300 -521.27195 -521.27195 -1.6701792 -0.95506239 -0.92636574 -3.1291096 -521.27195 0 1020400 -521.27195 -521.27195 -1.0715637 -1.7085183 -1.266945 -0.23922787 -521.27195 0 1020500 -521.27195 -521.27195 0.076278796 0.086900905 -0.055416683 0.19735217 -521.27195 0 1020600 -521.27195 -521.27195 0.25369031 0.13781498 0.10623445 0.5170215 -521.27195 0 1020700 -521.27195 -521.27195 0.25142842 0.36604914 0.2976562 0.090579928 -521.27195 0 1020800 -521.27195 -521.27195 0.0098001782 0.15962811 -0.1319147 0.0016871187 -521.27195 0 1020900 -521.27195 -521.27195 -0.0018699706 -0.0017921037 -0.0021236965 -0.0016941116 -521.27195 0 1021000 -521.27195 -521.27195 3.1417179e-05 6.4781955e-05 2.1645751e-05 7.8238302e-06 -521.27195 0 1021100 -521.27195 -521.27195 4.949651e-07 6.5605445e-07 4.1520679e-07 4.1363407e-07 -521.27195 0 1021105 -521.27195 -521.27195 -1.9366467e-07 -3.3728028e-07 -1.4450411e-07 -9.9209633e-08 -521.27195 0 Loop time of 1.15246 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271633536 -521.271945896 -521.271945896 Force two-norm initial, final = 0.133677 2.87098e-10 Force max component initial, final = 0.0944678 2.5203e-10 Final line search alpha, max atom move = 1 2.5203e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 86.96 Neigh | 0.010047 | 0.010047 | 0.010047 | 0.0 | 0.87 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 2.83 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.09 Other | | 0.1063 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1021105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021105 -521.2738 -521.2738 -54.067856 -278.08746 -70.405049 186.28894 -521.2738 0 1021200 -521.27478 -521.27478 -0.11597757 6.8957669 3.892689 -11.136389 -521.27478 0 1021300 -521.27478 -521.27478 -0.061284842 -0.082632577 0.053036551 -0.1542585 -521.27478 0 1021400 -521.27478 -521.27478 -0.0038334979 -0.0034316072 -0.004982943 -0.0030859435 -521.27478 0 1021500 -521.27478 -521.27478 3.889659e-07 2.3698767e-06 1.4515064e-06 -2.6544854e-06 -521.27478 0 1021594 -521.27478 -521.27478 9.8369769e-10 -2.6157221e-09 3.3771495e-08 -2.820468e-08 -521.27478 0 Loop time of 0.561401 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.273798785 -521.27478138 -521.27478138 Force two-norm initial, final = 0.287348 3.48451e-11 Force max component initial, final = 0.207806 2.52379e-11 Final line search alpha, max atom move = 1 2.52379e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 83.12 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 5.06 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 3.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04882 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1021594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021594 -521.27441 -521.27441 57.347991 -314.56416 -1.4207066 488.02884 -521.27441 0 1021600 -521.27616 -521.27616 -203.7282 -105.45055 -272.80505 -232.92899 -521.27616 0 1021700 -521.27661 -521.27661 -1.8058437 -1.4030793 -1.6921232 -2.3223286 -521.27661 0 1021800 -521.27661 -521.27661 -1.3086543 -1.8426709 -0.34967236 -1.7336197 -521.27661 0 1021900 -521.27661 -521.27661 -0.903526 0.33355836 -1.545741 -1.4983953 -521.27661 0 1022000 -521.27661 -521.27661 0.67440795 1.0059487 0.14268686 0.87458827 -521.27661 0 1022100 -521.27661 -521.27661 0.83627581 0.40511303 1.5667491 0.53696533 -521.27661 0 1022200 -521.27661 -521.27661 0.39997273 0.94492976 0.24205198 0.012936445 -521.27661 0 1022300 -521.27661 -521.27661 -1.8534186 -2.8620617 0.35141082 -3.0496049 -521.27661 0 1022400 -521.27661 -521.27661 -0.00022274372 0.0026054834 -0.0014894625 -0.0017842521 -521.27661 0 1022500 -521.27661 -521.27661 -0.00063342644 -0.00063227763 -0.00072637226 -0.00054162943 -521.27661 0 1022600 -521.27661 -521.27661 -4.0309334e-07 -3.6421355e-07 -4.3571604e-07 -4.0935044e-07 -521.27661 0 1022617 -521.27661 -521.27661 2.1229819e-08 -3.4936756e-09 2.2841197e-07 -1.6122884e-07 -521.27661 0 Loop time of 1.16392 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.274413961 -521.276607557 -521.276607557 Force two-norm initial, final = 0.474169 2.41759e-10 Force max component initial, final = 0.364713 1.70715e-10 Final line search alpha, max atom move = 1 1.70715e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99417 | 0.99417 | 0.99417 | 0.0 | 85.42 Neigh | 0.030884 | 0.030884 | 0.030884 | 0.0 | 2.65 Comm | 0.033817 | 0.033817 | 0.033817 | 0.0 | 2.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.09 Other | | 0.1038 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1022617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022617 -521.2698 -521.2698 268.81666 -51.648709 46.003637 812.09504 -521.2698 0 1022700 -521.27348 -521.27348 124.76344 162.82779 126.25538 85.20717 -521.27348 0 1022800 -521.27349 -521.27349 0.10526474 -0.99391699 -0.30102907 1.6107403 -521.27349 0 1022900 -521.27349 -521.27349 0.051480521 0.093632802 0.16562182 -0.10481306 -521.27349 0 1022926 -521.27349 -521.27349 0.57853517 0.49660761 0.43712241 0.80187549 -521.27349 0 Loop time of 0.377921 on 1 procs for 309 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 = -521.269795799 -521.273493243 -521.273493243 Force two-norm initial, final = 0.6575 0.000777996 Force max component initial, final = 0.606971 0.000599275 Final line search alpha, max atom move = 1 0.000599275 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30061 | 0.30061 | 0.30061 | 0.0 | 79.54 Neigh | 0.033321 | 0.033321 | 0.033321 | 0.0 | 8.82 Comm | 0.01208 | 0.01208 | 0.01208 | 0.0 | 3.20 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.02 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.09 Other | | 0.03152 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1022926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022926 -521.25862 -521.25862 405.03915 156.32173 49.843166 1008.9525 -521.25862 0 1023000 -521.26323 -521.26323 51.152745 47.059201 88.573201 17.825832 -521.26323 0 1023100 -521.26327 -521.26327 0.06201621 0.085733189 0.081821741 0.018493701 -521.26327 0 1023200 -521.26327 -521.26327 0.16925446 0.33318389 0.1429502 0.0316293 -521.26327 0 1023300 -521.26327 -521.26327 0.015791111 0.040868729 -0.19688685 0.20339145 -521.26327 0 1023400 -521.26327 -521.26327 0.0050506254 0.018126956 0.01558788 -0.01856296 -521.26327 0 1023500 -521.26327 -521.26327 0.012372702 0.013229942 0.0095272743 0.01436089 -521.26327 0 1023585 -521.26327 -521.26327 -0.011046429 -0.01120227 -0.010169631 -0.011767387 -521.26327 0 Loop time of 0.794249 on 1 procs for 659 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 = -521.258615783 -521.263266801 -521.263266801 Force two-norm initial, final = 0.81342 1.66218e-05 Force max component initial, final = 0.754256 8.79622e-06 Final line search alpha, max atom move = 1 8.79622e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65195 | 0.65195 | 0.65195 | 0.0 | 82.08 Neigh | 0.047648 | 0.047648 | 0.047648 | 0.0 | 6.00 Comm | 0.024085 | 0.024085 | 0.024085 | 0.0 | 3.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.06975 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1023585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023585 -521.24175 -521.24175 359.27624 76.918867 10.023466 990.88639 -521.24175 0 1023600 -521.24565 -521.24565 129.26335 51.200723 56.428856 280.16046 -521.24565 0 1023700 -521.24617 -521.24617 20.362457 31.037504 22.885713 7.1641542 -521.24617 0 1023800 -521.24617 -521.24617 -0.65310051 -0.68789699 -0.53617635 -0.7352282 -521.24617 0 1023900 -521.24617 -521.24617 -0.24758491 -0.40413468 -0.28761959 -0.051000462 -521.24617 0 1024000 -521.24617 -521.24617 -0.31280654 0.17259126 -0.64569066 -0.46532022 -521.24617 0 1024100 -521.24617 -521.24617 -0.082788148 -0.15265366 -0.0037468967 -0.091963885 -521.24617 0 1024200 -521.24617 -521.24617 -0.65998536 -0.3662534 -0.73384036 -0.87986232 -521.24617 0 1024300 -521.24617 -521.24617 -0.014501183 -0.22223887 -0.057670977 0.23640629 -521.24617 0 1024400 -521.24617 -521.24617 -0.002446208 -0.0099779532 7.2712911e-05 0.0025666164 -521.24617 0 1024500 -521.24617 -521.24617 -4.2377493e-06 -5.0034496e-07 3.5043255e-07 -1.2563336e-05 -521.24617 0 1024574 -521.24617 -521.24617 7.1322339e-08 4.729277e-08 1.6424147e-07 2.432778e-09 -521.24617 0 Loop time of 1.20624 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.241754831 -521.246168063 -521.246168063 Force two-norm initial, final = 0.792465 1.28771e-10 Force max component initial, final = 0.74093 1.2284e-10 Final line search alpha, max atom move = 1 1.2284e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 83.74 Neigh | 0.05091 | 0.05091 | 0.05091 | 0.0 | 4.22 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 2.95 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.09 Other | | 0.1082 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 87 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 : 1024574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024574 -521.27058 -521.27058 -192.98165 -270.79586 173.63161 -481.7807 -521.27058 0 1024600 -521.27122 -521.27122 32.309015 145.22863 -45.657045 -2.6445408 -521.27122 0 1024700 -521.27128 -521.27128 2.6178167 3.3358631 3.0633564 1.4542307 -521.27128 0 1024800 -521.27128 -521.27128 -0.039225526 -0.059440556 -0.026694624 -0.031541397 -521.27128 0 1024900 -521.27128 -521.27128 1.0421398e-06 -6.0076801e-05 1.1225553e-05 5.1977667e-05 -521.27128 0 1024998 -521.27128 -521.27128 -6.3629707e-08 -1.0040878e-07 -3.2597806e-08 -5.7882539e-08 -521.27128 0 Loop time of 0.518463 on 1 procs for 424 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 = -521.270579773 -521.271281738 -521.271281738 Force two-norm initial, final = 0.444009 9.15647e-11 Force max component initial, final = 0.360329 7.50929e-11 Final line search alpha, max atom move = 1 7.50929e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 82.22 Neigh | 0.030865 | 0.030865 | 0.030865 | 0.0 | 5.95 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 3.03 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.04509 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1024998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024998 -521.24843 -521.24843 173.52735 -227.23338 -17.766083 765.58152 -521.24843 0 1025000 -521.24854 -521.24854 -5.2564142 99.58382 41.609325 -156.96239 -521.24854 0 1025100 -521.25155 -521.25155 -1.9277795 -2.0309792 -1.56037 -2.1919892 -521.25155 0 1025200 -521.25155 -521.25155 0.15369305 -3.4689881 4.3635308 -0.43346358 -521.25155 0 1025300 -521.25155 -521.25155 -0.47750185 0.26792044 0.36082353 -2.0612495 -521.25155 0 1025400 -521.25155 -521.25155 0.0062034311 0.0011651677 0.0015590895 0.015886036 -521.25155 0 1025500 -521.25155 -521.25155 2.5858442e-06 0.00010986472 -0.00020984091 0.00010773372 -521.25155 0 1025534 -521.25155 -521.25155 -0.00020393511 -0.0002654047 -0.00018469522 -0.00016170541 -521.25155 0 Loop time of 0.604405 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.248426003 -521.251551827 -521.251551827 Force two-norm initial, final = 0.643485 2.76901e-07 Force max component initial, final = 0.572528 1.98529e-07 Final line search alpha, max atom move = 1 1.98529e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49777 | 0.49777 | 0.49777 | 0.0 | 82.36 Neigh | 0.036402 | 0.036402 | 0.036402 | 0.0 | 6.02 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.02 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.04 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.05121 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1025534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025534 -521.22546 -521.22546 37.557503 -373.03132 -57.91358 543.61741 -521.22546 0 1025600 -521.22766 -521.22766 8.8652388 -7.6051949 22.438056 11.762856 -521.22766 0 1025700 -521.22767 -521.22767 1.2549292 1.4148084 1.3274291 1.02255 -521.22767 0 1025800 -521.22767 -521.22767 0.66942567 0.10995072 1.0249125 0.87341383 -521.22767 0 1025900 -521.22767 -521.22767 -0.0061810194 -0.16282757 0.054389971 0.089894542 -521.22767 0 1026000 -521.22767 -521.22767 5.3279793e-06 -9.1152263e-05 0.0012820255 -0.0011748893 -521.22767 0 1026059 -521.22767 -521.22767 -3.7362564e-06 -4.9419922e-05 4.2388852e-05 -4.1776992e-06 -521.22767 0 Loop time of 0.618764 on 1 procs for 525 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 = -521.225462541 -521.227668946 -521.227668946 Force two-norm initial, final = 0.537286 5.93672e-08 Force max component initial, final = 0.406596 3.69713e-08 Final line search alpha, max atom move = 1 3.69713e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51593 | 0.51593 | 0.51593 | 0.0 | 83.38 Neigh | 0.029627 | 0.029627 | 0.029627 | 0.0 | 4.79 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.98 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.05411 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1026059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026059 -521.19853 -521.19853 -17.626918 -362.28444 -69.730577 379.13427 -521.19853 0 1026100 -521.20005 -521.20005 -129.44586 -117.63221 -138.19478 -132.51058 -521.20005 0 1026200 -521.20008 -521.20008 -2.1556922 -4.0628242 -0.0066768089 -2.3975757 -521.20008 0 1026300 -521.20008 -521.20008 -1.8002708 -0.73112976 -3.6084039 -1.0612787 -521.20008 0 1026400 -521.20008 -521.20008 -0.35011378 -0.25676171 -0.42251964 -0.37106001 -521.20008 0 1026500 -521.20008 -521.20008 -0.010025934 -0.025243669 0.0088616445 -0.013695779 -521.20008 0 1026583 -521.20008 -521.20008 0.004282233 0.011792407 -0.029430782 0.030485074 -521.20008 0 Loop time of 0.648408 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.198529865 -521.200076126 -521.200076126 Force two-norm initial, final = 0.435176 3.36177e-05 Force max component initial, final = 0.283599 2.28015e-05 Final line search alpha, max atom move = 1 2.28015e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53501 | 0.53501 | 0.53501 | 0.0 | 82.51 Neigh | 0.036106 | 0.036106 | 0.036106 | 0.0 | 5.57 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.05695 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026583 -521.16793 -521.16793 -18.231324 -298.72595 -75.420281 319.45226 -521.16793 0 1026600 -521.16897 -521.16897 -230.01954 -201.63655 -168.10937 -320.3127 -521.16897 0 1026700 -521.16903 -521.16903 -0.29897911 0.72283243 -1.247742 -0.37202775 -521.16903 0 1026800 -521.16903 -521.16903 -0.19157679 -0.12012706 -0.23675703 -0.21784628 -521.16903 0 1026900 -521.16903 -521.16903 -5.1253751e-06 0.00011178156 -6.6609888e-05 -6.0547795e-05 -521.16903 0 1026936 -521.16903 -521.16903 1.5131417e-08 2.1564371e-08 -5.531859e-07 5.7701577e-07 -521.16903 0 Loop time of 0.448694 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 = -521.167933364 -521.169025511 -521.169025511 Force two-norm initial, final = 0.365584 2.69908e-09 Force max component initial, final = 0.238973 7.67079e-10 Final line search alpha, max atom move = 1 7.67079e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37184 | 0.37184 | 0.37184 | 0.0 | 82.87 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 5.17 Comm | 0.01327 | 0.01327 | 0.01327 | 0.0 | 2.96 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.09 Other | | 0.03988 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1026936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026936 -521.13556 -521.13556 2.6219085 -260.75297 -88.624123 357.24282 -521.13556 0 1027000 -521.13631 -521.13631 -2.2445884 -5.7746505 -7.4587477 6.499633 -521.13631 0 1027100 -521.13632 -521.13632 -1.6234962 -1.6291949 -0.0112286 -3.2300651 -521.13632 0 1027200 -521.13632 -521.13632 -1.396057 -2.0005561 -0.01904979 -2.1685652 -521.13632 0 1027300 -521.13632 -521.13632 -0.099681302 -0.12809068 -0.13967598 -0.031277252 -521.13632 0 1027400 -521.13632 -521.13632 -0.011981524 -0.011043525 -0.012364796 -0.012536249 -521.13632 0 1027500 -521.13632 -521.13632 0.0004275879 0.00038246664 0.00046023928 0.00044005779 -521.13632 0 1027572 -521.13632 -521.13632 -5.023186e-07 -7.600362e-07 -3.0717247e-07 -4.3974714e-07 -521.13632 0 Loop time of 0.752796 on 1 procs for 636 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 = -521.135559591 -521.136320662 -521.136320662 Force two-norm initial, final = 0.358627 1.22209e-09 Force max component initial, final = 0.267259 5.68667e-10 Final line search alpha, max atom move = 1 5.68667e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6419 | 0.6419 | 0.6419 | 0.0 | 85.27 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.88 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 2.88 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.06671 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1027572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027572 -521.10522 -521.10522 53.809331 -198.06242 -93.507003 452.99741 -521.10522 0 1027600 -521.10573 -521.10573 -21.672711 -43.755503 -29.310795 8.0481666 -521.10573 0 1027700 -521.10578 -521.10578 0.42412093 -4.0531084 1.2469899 4.0784813 -521.10578 0 1027800 -521.10578 -521.10578 -0.019333019 -0.092848568 -0.044719002 0.079568512 -521.10578 0 1027900 -521.10578 -521.10578 -0.00054995773 0.00065519492 -0.00071100791 -0.0015940602 -521.10578 0 1028000 -521.10578 -521.10578 -2.7264262e-08 -2.8865836e-08 -8.1756492e-08 2.8829544e-08 -521.10578 0 1028005 -521.10578 -521.10578 9.5564781e-09 8.7345427e-09 9.0991546e-09 1.0835737e-08 -521.10578 0 Loop time of 0.524585 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.105223796 -521.105775628 -521.105775628 Force two-norm initial, final = 0.387122 1.55269e-11 Force max component initial, final = 0.338914 8.10612e-12 Final line search alpha, max atom move = 1 8.10612e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43317 | 0.43317 | 0.43317 | 0.0 | 82.57 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 5.87 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 2.96 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.08 Other | | 0.04455 | | | 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: 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 = 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 : 1028005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028005 -521.08188 -521.08188 170.42247 1.6875732 -57.062156 566.64198 -521.08188 0 1028100 -521.08235 -521.08235 10.613108 13.515787 8.9681559 9.3553812 -521.08235 0 1028200 -521.08235 -521.08235 -0.042023987 -0.29492438 0.33375644 -0.16490402 -521.08235 0 1028300 -521.08235 -521.08235 0.028974955 0.015225072 0.026202633 0.045497159 -521.08235 0 1028400 -521.08235 -521.08235 -5.81666e-06 -5.1937459e-06 -1.0720463e-05 -1.5357714e-06 -521.08235 0 1028500 -521.08235 -521.08235 -3.2350848e-08 -3.2407715e-08 -4.7499759e-08 -1.7145069e-08 -521.08235 0 1028502 -521.08235 -521.08235 -2.7680798e-09 -3.0853068e-09 2.6746286e-09 -7.8935612e-09 -521.08235 0 Loop time of 0.595371 on 1 procs for 497 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.081878874 -521.082354542 -521.082354542 Force two-norm initial, final = 0.431646 1.10877e-11 Force max component initial, final = 0.423967 5.90561e-12 Final line search alpha, max atom move = 1 5.90561e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49579 | 0.49579 | 0.49579 | 0.0 | 83.27 Neigh | 0.030202 | 0.030202 | 0.030202 | 0.0 | 5.07 Comm | 0.017577 | 0.017577 | 0.017577 | 0.0 | 2.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.05114 | | | 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: 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 = 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 : 1028502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028502 -521.0701 -521.0701 338.30598 346.51165 23.096694 645.30958 -521.0701 0 1028600 -521.07055 -521.07055 3.7287628 -1.623153 5.976236 6.8332053 -521.07055 0 1028700 -521.07056 -521.07056 4.0026782 4.2712046 3.6613148 4.0755153 -521.07056 0 1028800 -521.07056 -521.07056 1.2165927 1.710105 1.2898282 0.64984505 -521.07056 0 1028900 -521.07056 -521.07056 0.024417155 0.024500121 0.090418776 -0.041667433 -521.07056 0 1029000 -521.07056 -521.07056 0.017320376 -0.0035623762 0.010093202 0.045430302 -521.07056 0 1029100 -521.07056 -521.07056 0.010906155 0.0039922141 -0.027818248 0.0565445 -521.07056 0 1029108 -521.07056 -521.07056 0.043333929 0.050040591 0.021953239 0.058007958 -521.07056 0 Loop time of 0.720089 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.070095528 -521.070556267 -521.070556267 Force two-norm initial, final = 0.551453 6.06133e-05 Force max component initial, final = 0.482872 4.34055e-05 Final line search alpha, max atom move = 1 4.34055e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59937 | 0.59937 | 0.59937 | 0.0 | 83.24 Neigh | 0.036571 | 0.036571 | 0.036571 | 0.0 | 5.08 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 2.95 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.06213 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1029108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029108 -521.07187 -521.07187 437.18834 637.14055 85.333405 589.09105 -521.07187 0 1029200 -521.07221 -521.07221 0.28710985 -0.092517969 1.725483 -0.7716355 -521.07221 0 1029300 -521.07222 -521.07222 0.61009143 0.92720959 0.10152901 0.80153569 -521.07222 0 1029400 -521.07222 -521.07222 0.38812323 0.64520403 0.028599586 0.49056607 -521.07222 0 1029500 -521.07222 -521.07222 -2.0861758 -2.003671 -1.4474304 -2.8074261 -521.07222 0 1029600 -521.07222 -521.07222 -0.17312051 0.12249624 -0.072301711 -0.56955604 -521.07222 0 1029700 -521.07222 -521.07222 -0.10411856 -0.11220391 -0.031403283 -0.16874848 -521.07222 0 1029800 -521.07222 -521.07222 -0.023397071 -0.026163159 -0.020381759 -0.023646293 -521.07222 0 1029900 -521.07222 -521.07222 -5.1429394e-07 -9.8888901e-06 -8.3921464e-06 1.6738155e-05 -521.07222 0 1030000 -521.07222 -521.07222 9.1924477e-09 -8.8438181e-08 4.7363705e-08 6.8651819e-08 -521.07222 0 1030044 -521.07222 -521.07222 3.1472371e-09 -1.2807032e-08 1.767715e-08 4.5715928e-09 -521.07222 0 Loop time of 1.09416 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.071874229 -521.072215284 -521.072215284 Force two-norm initial, final = 0.654244 1.92181e-11 Force max component initial, final = 0.476824 1.32324e-11 Final line search alpha, max atom move = 1 1.32324e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94483 | 0.94483 | 0.94483 | 0.0 | 86.35 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 1.66 Comm | 0.031061 | 0.031061 | 0.031061 | 0.0 | 2.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.09 Other | | 0.09892 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1030044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030044 -521.08502 -521.08502 348.20741 657.03651 65.037633 322.54808 -521.08502 0 1030100 -521.08519 -521.08519 35.003555 38.04521 49.530482 17.434973 -521.08519 0 1030200 -521.08519 -521.08519 5.9277015 7.2822681 3.2885684 7.2122681 -521.08519 0 1030300 -521.08519 -521.08519 -0.099173092 -0.30036392 -0.2734702 0.27631484 -521.08519 0 1030400 -521.08519 -521.08519 -0.45911391 -0.37612908 -0.35487942 -0.64633323 -521.08519 0 1030500 -521.08519 -521.08519 0.0068065153 0.0067473407 0.0077181901 0.005954015 -521.08519 0 1030600 -521.08519 -521.08519 2.289572e-08 -5.1710299e-06 5.5876957e-06 -3.479787e-07 -521.08519 0 1030700 -521.08519 -521.08519 -3.423655e-08 -5.9580443e-08 -2.5337599e-08 -1.7791608e-08 -521.08519 0 1030714 -521.08519 -521.08519 -1.8880506e-08 -1.4775728e-08 -2.2453732e-08 -1.9412057e-08 -521.08519 0 Loop time of 0.76982 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.085022624 -521.085193435 -521.085193435 Force two-norm initial, final = 0.552006 2.57364e-11 Force max component initial, final = 0.491786 1.68092e-11 Final line search alpha, max atom move = 1 1.68092e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66119 | 0.66119 | 0.66119 | 0.0 | 85.89 Neigh | 0.01713 | 0.01713 | 0.01713 | 0.0 | 2.23 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 2.87 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06855 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 34 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 : 1030714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030714 -521.10487 -521.10487 109.42421 444.85071 -25.252846 -91.325244 -521.10487 0 1030800 -521.10527 -521.10527 -8.1870152 -9.8783593 -10.62163 -4.0610559 -521.10527 0 1030900 -521.10527 -521.10527 -5.6405487 -5.5119125 -3.3967627 -8.0129708 -521.10527 0 1031000 -521.10528 -521.10528 -5.4702598 -6.0787926 -2.8856353 -7.4463515 -521.10528 0 1031100 -521.10528 -521.10528 -5.3963724 -6.4911618 -4.0539285 -5.6440268 -521.10528 0 1031200 -521.10528 -521.10528 0.33474039 1.0313196 0.029339837 -0.056438246 -521.10528 0 1031300 -521.10528 -521.10528 0.10975782 0.016737461 0.13871868 0.17381732 -521.10528 0 1031400 -521.10528 -521.10528 0.003597478 0.011001549 -0.00195093 0.0017418153 -521.10528 0 1031500 -521.10528 -521.10528 -1.963416e-07 -1.7001701e-07 -2.6077929e-07 -1.5822849e-07 -521.10528 0 1031536 -521.10528 -521.10528 -6.9391868e-08 -9.2356425e-08 -1.2112771e-07 5.3085297e-09 -521.10528 0 Loop time of 0.970136 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 = -521.104869136 -521.105281347 -521.105281347 Force two-norm initial, final = 0.350802 1.1868e-10 Force max component initial, final = 0.332997 9.0674e-11 Final line search alpha, max atom move = 1 9.0674e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83349 | 0.83349 | 0.83349 | 0.0 | 85.91 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.24 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 2.84 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.09 Other | | 0.08622 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1031536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031536 -521.12854 -521.12854 -137.0868 220.7291 -121.48873 -510.50076 -521.12854 0 1031600 -521.12982 -521.12982 -31.999092 -30.376384 -33.65952 -31.961371 -521.12982 0 1031700 -521.12984 -521.12984 1.5021572 1.1139743 0.61165923 2.7808382 -521.12984 0 1031800 -521.12984 -521.12984 -0.45443408 -0.39023354 -0.51964746 -0.45342123 -521.12984 0 1031900 -521.12984 -521.12984 -0.0026845165 -0.005999456 -0.0032663025 0.0012122089 -521.12984 0 1032000 -521.12984 -521.12984 1.6587657e-06 1.0350795e-06 4.2017147e-06 -2.6049704e-07 -521.12984 0 1032100 -521.12984 -521.12984 1.3079363e-07 7.0005329e-08 7.453393e-08 2.4784165e-07 -521.12984 0 1032130 -521.12984 -521.12984 1.5302955e-08 1.4222425e-08 3.4152635e-08 -2.4661947e-09 -521.12984 0 Loop time of 0.690786 on 1 procs for 594 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 = -521.128544224 -521.129837899 -521.129837899 Force two-norm initial, final = 0.446555 3.14793e-11 Force max component initial, final = 0.382133 2.55621e-11 Final line search alpha, max atom move = 1 2.55621e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58366 | 0.58366 | 0.58366 | 0.0 | 84.49 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.82 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 2.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05998 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1032130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032130 -521.15662 -521.15662 -288.29732 133.583 -170.52825 -827.94672 -521.15662 0 1032200 -521.159 -521.159 16.137395 0.60296017 31.284714 16.52451 -521.159 0 1032300 -521.15907 -521.15907 -4.5408234 -3.5157782 -3.6116408 -6.4950511 -521.15907 0 1032400 -521.15907 -521.15907 -0.34787643 -0.57812819 -0.41792871 -0.047572399 -521.15907 0 1032500 -521.15907 -521.15907 -0.22982726 -0.30980313 -0.20457886 -0.17509978 -521.15907 0 1032600 -521.15907 -521.15907 0.12507003 0.1294631 0.065179883 0.18056711 -521.15907 0 1032700 -521.15907 -521.15907 0.027152877 0.20059572 -0.003357749 -0.11577934 -521.15907 0 1032800 -521.15907 -521.15907 0.18083159 0.15625539 0.16402791 0.22221146 -521.15907 0 1032900 -521.15907 -521.15907 6.257406e-06 -6.8380569e-06 -6.3520511e-06 3.1962326e-05 -521.15907 0 1033000 -521.15907 -521.15907 7.1115063e-08 7.4100593e-08 8.2281652e-08 5.6962943e-08 -521.15907 0 1033088 -521.15907 -521.15907 -3.8222946e-09 -8.4876199e-09 3.5887752e-09 -6.568039e-09 -521.15907 0 Loop time of 1.14663 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.156617113 -521.159067776 -521.159067776 Force two-norm initial, final = 0.663914 9.27919e-12 Force max component initial, final = 0.619675 6.35066e-12 Final line search alpha, max atom move = 1 6.35066e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97046 | 0.97046 | 0.97046 | 0.0 | 84.64 Neigh | 0.041421 | 0.041421 | 0.041421 | 0.0 | 3.61 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 2.91 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.09 Other | | 0.1002 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 81 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 : 1033088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033088 -521.19073 -521.19073 -340.09019 145.74376 -160.83607 -1005.1783 -521.19073 0 1033100 -521.19326 -521.19326 -234.85167 -66.307445 -301.89487 -336.35271 -521.19326 0 1033200 -521.19414 -521.19414 2.2285448 6.9729925 -5.6174217 5.3300635 -521.19414 0 1033300 -521.19414 -521.19414 1.052386 2.6417974 -1.6290648 2.1444253 -521.19414 0 1033400 -521.19414 -521.19414 0.64530365 1.3154864 -0.15773469 0.77815926 -521.19414 0 1033500 -521.19414 -521.19414 -0.0057270883 0.1723111 -0.071663338 -0.11782903 -521.19414 0 1033600 -521.19414 -521.19414 0.0017970103 0.0026278125 0.0030247216 -0.00026150317 -521.19414 0 1033700 -521.19414 -521.19414 2.2063281e-05 -1.4977741e-05 7.6076665e-07 8.0406817e-05 -521.19414 0 1033800 -521.19414 -521.19414 2.2190609e-05 1.2613122e-05 5.7578962e-05 -3.620258e-06 -521.19414 0 1033896 -521.19414 -521.19414 -3.8480524e-09 -5.6508959e-08 4.1542206e-08 3.4225954e-09 -521.19414 0 Loop time of 0.987627 on 1 procs for 808 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 = -521.190727764 -521.1941408 -521.1941408 Force two-norm initial, final = 0.796326 1.2807e-10 Force max component initial, final = 0.752169 4.22707e-11 Final line search alpha, max atom move = 1 4.22707e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82406 | 0.82406 | 0.82406 | 0.0 | 83.44 Neigh | 0.048161 | 0.048161 | 0.048161 | 0.0 | 4.88 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 2.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.08496 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1033896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033896 -521.2304 -521.2304 -359.29979 109.79948 -122.56808 -1065.1308 -521.2304 0 1033900 -521.2308 -521.2308 -1082.1027 -1583.2658 -1401.1191 -261.92318 -521.2308 0 1034000 -521.23443 -521.23443 -56.387012 -31.606998 -71.24106 -66.312978 -521.23443 0 1034100 -521.23445 -521.23445 0.011676186 0.10332461 -0.071949903 0.0036538543 -521.23445 0 1034200 -521.23445 -521.23445 -0.00086624785 -0.00013814728 -0.0034599035 0.00099930717 -521.23445 0 1034300 -521.23445 -521.23445 -1.0703746e-08 2.2964923e-08 -6.0473375e-08 5.3972145e-09 -521.23445 0 1034360 -521.23445 -521.23445 1.265321e-08 2.2322285e-09 2.9059697e-10 3.5436806e-08 -521.23445 0 Loop time of 0.565013 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.230395752 -521.234448219 -521.234448219 Force two-norm initial, final = 0.837949 2.79435e-11 Force max component initial, final = 0.796841 2.65141e-11 Final line search alpha, max atom move = 1 2.65141e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45467 | 0.45467 | 0.45467 | 0.0 | 80.47 Neigh | 0.045984 | 0.045984 | 0.045984 | 0.0 | 8.14 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 3.08 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04639 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1034360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034360 -521.27211 -521.27211 -383.58882 -15.056707 -81.623502 -1054.0862 -521.27211 0 1034400 -521.27631 -521.27631 -8.3638 -19.2304 8.6991261 -14.560126 -521.27631 0 1034500 -521.27651 -521.27651 -0.18836831 -1.7057964 -0.91486171 2.0555532 -521.27651 0 1034600 -521.27651 -521.27651 -0.95746563 -1.1373355 -0.5765748 -1.1584866 -521.27651 0 1034700 -521.27651 -521.27651 -0.060204414 0.0329806 -0.032720649 -0.18087319 -521.27651 0 1034800 -521.27651 -521.27651 -1.0410894e-05 0.00011020066 0.00027089787 -0.00041233121 -521.27651 0 1034900 -521.27651 -521.27651 1.1122814e-06 8.0534127e-07 9.091601e-07 1.6223428e-06 -521.27651 0 1035000 -521.27651 -521.27651 -4.7187511e-09 2.4028977e-10 -4.6656812e-09 -9.7308618e-09 -521.27651 0 1035004 -521.27651 -521.27651 -8.9889541e-08 -1.5836281e-07 -1.0338859e-07 -7.9172239e-09 -521.27651 0 Loop time of 0.789255 on 1 procs for 644 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.272111549 -521.276510847 -521.276510847 Force two-norm initial, final = 0.827609 1.42447e-10 Force max component initial, final = 0.788386 1.18406e-10 Final line search alpha, max atom move = 1 1.18406e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65189 | 0.65189 | 0.65189 | 0.0 | 82.60 Neigh | 0.046087 | 0.046087 | 0.046087 | 0.0 | 5.84 Comm | 0.023421 | 0.023421 | 0.023421 | 0.0 | 2.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.08 Other | | 0.06705 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1035004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035004 -521.31107 -521.31107 -381.51444 -109.18234 -38.728397 -996.63258 -521.31107 0 1035100 -521.3154 -521.3154 -12.724694 12.302756 -8.340115 -42.136723 -521.3154 0 1035200 -521.31541 -521.31541 -0.0030116984 -0.18762168 0.031953957 0.14663263 -521.31541 0 1035231 -521.31541 -521.31541 0.078991205 0.092842749 0.11393987 0.030190994 -521.31541 0 Loop time of 0.344037 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.311070977 -521.315410393 -521.315410393 Force two-norm initial, final = 0.789371 0.000128609 Force max component initial, final = 0.74523 8.51739e-05 Final line search alpha, max atom move = 1 8.51739e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25087 | 0.25087 | 0.25087 | 0.0 | 72.92 Neigh | 0.054414 | 0.054414 | 0.054414 | 0.0 | 15.82 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 3.38 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.08 Other | | 0.02681 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1035231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035231 -521.34385 -521.34385 -328.34961 -77.955058 19.568239 -926.66201 -521.34385 0 1035300 -521.34761 -521.34761 -11.134675 -54.473973 -41.54529 62.615237 -521.34761 0 1035400 -521.34768 -521.34768 -0.87427304 -1.6096165 -0.91443763 -0.098764993 -521.34768 0 1035500 -521.34768 -521.34768 1.42319 1.3199848 1.2980782 1.6515069 -521.34768 0 1035600 -521.34768 -521.34768 0.058467995 -0.016511038 0.12438888 0.067526141 -521.34768 0 1035700 -521.34768 -521.34768 -0.04632432 0.01732983 -0.13914048 -0.017162309 -521.34768 0 1035800 -521.34768 -521.34768 -0.055752298 -0.08132625 -0.040810972 -0.045119672 -521.34768 0 1035900 -521.34768 -521.34768 -0.0056753653 -0.0061954425 -0.0063799893 -0.0044506642 -521.34768 0 1036000 -521.34768 -521.34768 -9.7845133e-06 1.3638084e-05 -0.00013715523 9.4163608e-05 -521.34768 0 1036100 -521.34768 -521.34768 -3.3065971e-06 -2.8891372e-06 -9.2799689e-06 2.2493147e-06 -521.34768 0 1036194 -521.34768 -521.34768 -2.3844284e-09 3.30702e-09 -2.0739765e-08 1.027946e-08 -521.34768 0 Loop time of 1.17517 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.343845039 -521.347676805 -521.347676805 Force two-norm initial, final = 0.731547 1.95765e-11 Force max component initial, final = 0.692742 1.54999e-11 Final line search alpha, max atom move = 1 1.54999e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97679 | 0.97679 | 0.97679 | 0.0 | 83.12 Neigh | 0.062033 | 0.062033 | 0.062033 | 0.0 | 5.28 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 2.96 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.09 Other | | 0.1004 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1036194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036194 -521.37074 -521.37074 -277.93807 -53.449777 101.94139 -882.30583 -521.37074 0 1036200 -521.37244 -521.37244 782.85621 354.40728 337.01912 1657.1422 -521.37244 0 1036300 -521.37383 -521.37383 1.4042888 1.577319 -1.6702634 4.3058107 -521.37383 0 1036400 -521.37384 -521.37384 1.8638572 3.6768276 0.025824743 1.8889192 -521.37384 0 1036500 -521.37384 -521.37384 0.66289261 0.62999668 0.22436738 1.1343138 -521.37384 0 1036600 -521.37384 -521.37384 0.021936559 -0.022941484 0.038268331 0.050482831 -521.37384 0 1036700 -521.37384 -521.37384 -0.00093430913 -0.00037061907 -0.0021642547 -0.00026805365 -521.37384 0 1036800 -521.37384 -521.37384 -9.3298469e-06 -6.205139e-06 -9.8089426e-06 -1.1975459e-05 -521.37384 0 1036825 -521.37384 -521.37384 1.2877034e-07 1.1102205e-07 1.7355326e-07 1.0173571e-07 -521.37384 0 Loop time of 0.77572 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 = -521.370735889 -521.373836705 -521.373836705 Force two-norm initial, final = 0.692999 1.93917e-10 Force max component initial, final = 0.659431 1.29673e-10 Final line search alpha, max atom move = 1 1.29673e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63591 | 0.63591 | 0.63591 | 0.0 | 81.98 Neigh | 0.050806 | 0.050806 | 0.050806 | 0.0 | 6.55 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 2.99 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.08 Other | | 0.06507 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036825 -521.39577 -521.39577 -312.79185 -265.14528 183.9072 -857.13746 -521.39577 0 1036900 -521.39811 -521.39811 -4.3382584 -23.85955 -10.65414 21.498915 -521.39811 0 1037000 -521.39814 -521.39814 -1.0371264 -1.7457916 -1.4672616 0.10167419 -521.39814 0 1037100 -521.39814 -521.39814 -0.38840988 -0.63320077 -0.35921452 -0.17281436 -521.39814 0 1037200 -521.39814 -521.39814 0.022405623 0.20276005 -0.012301445 -0.12324174 -521.39814 0 1037300 -521.39814 -521.39814 1.5209672e-05 1.6894365e-05 1.4214705e-05 1.4519948e-05 -521.39814 0 1037400 -521.39814 -521.39814 6.9154421e-08 3.8187825e-07 1.7771667e-07 -3.5213166e-07 -521.39814 0 1037487 -521.39814 -521.39814 1.6840349e-08 3.7570777e-08 1.5237911e-08 -2.287641e-09 -521.39814 0 Loop time of 0.807431 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 = -521.395773677 -521.398143779 -521.398143779 Force two-norm initial, final = 0.702567 3.23161e-11 Force max component initial, final = 0.64048 2.80686e-11 Final line search alpha, max atom move = 1 2.80686e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66147 | 0.66147 | 0.66147 | 0.0 | 81.92 Neigh | 0.053741 | 0.053741 | 0.053741 | 0.0 | 6.66 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 3.02 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.06699 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1037487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037487 -521.42276 -521.42276 -394.00684 -653.54461 232.38078 -760.85669 -521.42276 0 1037500 -521.42373 -521.42373 14.618566 50.020396 -22.795061 16.630363 -521.42373 0 1037600 -521.42426 -521.42426 1.4408092 7.636543 0.45939622 -3.7735115 -521.42426 0 1037700 -521.42426 -521.42426 2.1170632 3.4790733 0.19282302 2.6792934 -521.42426 0 1037800 -521.42426 -521.42426 2.0973169 -0.36184257 3.3214119 3.3323813 -521.42426 0 1037900 -521.42426 -521.42426 0.88136161 0.76545842 1.1026187 0.77600767 -521.42426 0 1038000 -521.42426 -521.42426 0.94678696 -0.014851542 1.1826075 1.6726049 -521.42426 0 1038100 -521.42426 -521.42426 0.58248872 0.88166134 0.68863434 0.17717047 -521.42426 0 1038200 -521.42426 -521.42426 0.33834289 0.33289013 0.38470807 0.29743048 -521.42426 0 1038300 -521.42426 -521.42426 0.061581706 0.030240443 0.028712305 0.12579237 -521.42426 0 1038400 -521.42426 -521.42426 0.0081152383 -0.0059961136 0.0010206851 0.029321143 -521.42426 0 1038500 -521.42426 -521.42426 -0.015321581 -0.019927742 -0.016429319 -0.0096076831 -521.42426 0 1038600 -521.42426 -521.42426 -1.33435e-05 -0.00021493644 -1.4538283e-05 0.00018944422 -521.42426 0 1038700 -521.42426 -521.42426 9.7468723e-08 -1.0363083e-07 1.314201e-06 -9.1816397e-07 -521.42426 0 1038774 -521.42426 -521.42426 -1.1926669e-08 8.4513377e-09 -2.3344308e-08 -2.0887037e-08 -521.42426 0 Loop time of 1.54646 on 1 procs for 1287 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.422755261 -521.42426039 -521.42426039 Force two-norm initial, final = 0.77807 2.57775e-11 Force max component initial, final = 0.568408 1.74327e-11 Final line search alpha, max atom move = 1 1.74327e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 86.80 Neigh | 0.022254 | 0.022254 | 0.022254 | 0.0 | 1.44 Comm | 0.04287 | 0.04287 | 0.04287 | 0.0 | 2.77 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.09 Other | | 0.1373 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1038774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038774 -521.4509 -521.4509 -357.0618 -836.66411 237.12711 -471.64838 -521.4509 0 1038800 -521.45133 -521.45133 15.817622 1.2038089 32.233824 14.015234 -521.45133 0 1038900 -521.45141 -521.45141 1.805351 7.3442086 -3.1432958 1.2151403 -521.45141 0 1039000 -521.45141 -521.45141 3.293517 6.7418773 2.4778986 0.66077508 -521.45141 0 1039100 -521.45141 -521.45141 1.5966343 2.7614825 1.3536024 0.67481808 -521.45141 0 1039200 -521.45141 -521.45141 1.8817117 1.7297679 2.0631368 1.8522303 -521.45141 0 1039300 -521.45141 -521.45141 -0.42490697 0.12555158 -0.99259443 -0.40767805 -521.45141 0 1039400 -521.45141 -521.45141 -0.47243403 -0.45747975 -0.048110792 -0.91171156 -521.45141 0 1039500 -521.45142 -521.45142 1.9494399 2.2020506 1.5815517 2.0647175 -521.45142 0 1039600 -521.45142 -521.45142 0.11155189 0.16498768 0.1005414 0.069126577 -521.45142 0 1039700 -521.45142 -521.45142 0.085646984 0.035820317 0.078437762 0.14268287 -521.45142 0 1039800 -521.45142 -521.45142 0.028499693 0.021279436 0.063923635 0.00029600884 -521.45142 0 1039900 -521.45142 -521.45142 5.8482446e-05 0.000195012 0.00027167501 -0.00029123967 -521.45142 0 1039944 -521.45142 -521.45142 7.4193045e-06 1.0597484e-05 7.0933223e-06 4.5671068e-06 -521.45142 0 Loop time of 1.3904 on 1 procs for 1170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.450901189 -521.451415099 -521.451415099 Force two-norm initial, final = 0.741284 1.74248e-08 Force max component initial, final = 0.624904 7.91577e-09 Final line search alpha, max atom move = 1 7.91577e-09 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 87.74 Neigh | 0.0055029 | 0.0055029 | 0.0055029 | 0.0 | 0.40 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 2.73 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.09 Other | | 0.1255 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1039944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039944 -521.47474 -521.47474 -164.34414 -658.3722 201.8631 -36.523311 -521.47474 0 1040000 -521.4749 -521.4749 -2.3548475 -3.912575 -4.1129246 0.96095707 -521.4749 0 1040100 -521.4749 -521.4749 -1.2211558 -0.53831453 0.53649688 -3.6616497 -521.4749 0 1040200 -521.47491 -521.47491 0.04392466 -0.17002096 0.2285148 0.073280146 -521.47491 0 1040300 -521.47491 -521.47491 0.26722907 0.2826715 0.18294765 0.33606806 -521.47491 0 1040400 -521.47491 -521.47491 -0.0017252638 -0.0014825858 -0.0017448632 -0.0019483426 -521.47491 0 1040500 -521.47491 -521.47491 4.9292491e-08 6.6236977e-08 4.9967144e-08 3.1673351e-08 -521.47491 0 1040564 -521.47491 -521.47491 5.8477075e-08 1.5512884e-07 2.0720269e-07 -1.869003e-07 -521.47491 0 Loop time of 0.743008 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.47474138 -521.474906134 -521.474906134 Force two-norm initial, final = 0.516804 2.41749e-10 Force max component initial, final = 0.491665 1.54713e-10 Final line search alpha, max atom move = 1 1.54713e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63535 | 0.63535 | 0.63535 | 0.0 | 85.51 Neigh | 0.020953 | 0.020953 | 0.020953 | 0.0 | 2.82 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 2.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.06488 | | | 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 = 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 : 1040564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040564 -521.48952 -521.48952 68.883044 -301.06234 136.29148 371.41999 -521.48952 0 1040600 -521.49021 -521.49021 38.392851 56.342815 60.209241 -1.3735038 -521.49021 0 1040700 -521.49025 -521.49025 3.052133 3.1665991 3.0398755 2.9499244 -521.49025 0 1040800 -521.49025 -521.49025 -0.36739473 -0.70233055 -0.36708022 -0.032773423 -521.49025 0 1040900 -521.49025 -521.49025 -0.0868074 -0.16925448 0.0097556153 -0.10092333 -521.49025 0 1041000 -521.49025 -521.49025 -0.0056684853 0.012264892 -0.0093726657 -0.019897682 -521.49025 0 1041008 -521.49025 -521.49025 0.01341274 0.019264136 0.040987296 -0.020013211 -521.49025 0 Loop time of 0.544473 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.489523527 -521.490250981 -521.490250981 Force two-norm initial, final = 0.387294 4.84685e-05 Force max component initial, final = 0.277364 3.06085e-05 Final line search alpha, max atom move = 1 3.06085e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4454 | 0.4454 | 0.4454 | 0.0 | 81.80 Neigh | 0.036145 | 0.036145 | 0.036145 | 0.0 | 6.64 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 2.98 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04614 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1041008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041008 -521.49271 -521.49271 251.20614 36.166696 60.874843 656.57687 -521.49271 0 1041100 -521.49426 -521.49426 2.6454562 4.5091712 3.1993959 0.22780163 -521.49426 0 1041200 -521.49427 -521.49427 -1.2007898 2.6259271 -1.265121 -4.9631757 -521.49427 0 1041300 -521.49427 -521.49427 0.01017704 0.011628357 0.0090593757 0.0098433868 -521.49427 0 1041400 -521.49427 -521.49427 -4.9946936e-08 3.6350497e-05 7.2840741e-05 -0.00010934108 -521.49427 0 1041500 -521.49427 -521.49427 -5.5815009e-08 -2.0648133e-07 1.8548247e-07 -1.4644617e-07 -521.49427 0 1041523 -521.49427 -521.49427 -1.4665355e-07 -2.5743213e-07 -3.710523e-08 -1.4542328e-07 -521.49427 0 Loop time of 0.625883 on 1 procs for 515 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 = -521.492711604 -521.494266986 -521.494266986 Force two-norm initial, final = 0.519544 2.23243e-10 Force max component initial, final = 0.490342 1.92288e-10 Final line search alpha, max atom move = 1 1.92288e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51961 | 0.51961 | 0.51961 | 0.0 | 83.02 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 5.37 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.08 Other | | 0.0536 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041523 -521.48216 -521.48216 358.27484 241.9304 1.110155 831.78397 -521.48216 0 1041600 -521.48428 -521.48428 -12.014126 -17.33321 -19.501051 0.79188368 -521.48428 0 1041700 -521.48429 -521.48429 2.480474 1.725588 3.1176839 2.5981502 -521.48429 0 1041800 -521.48429 -521.48429 0.54967088 0.25764594 0.37735595 1.0140108 -521.48429 0 1041900 -521.48429 -521.48429 -1.5465596 -1.1682504 -3.1484657 -0.32296275 -521.48429 0 1042000 -521.48429 -521.48429 0.021190214 -0.0075777143 0.034982492 0.036165864 -521.48429 0 1042100 -521.48429 -521.48429 0.0042029512 -0.034245623 0.034297464 0.012557012 -521.48429 0 1042200 -521.48429 -521.48429 0.00055688149 0.0041128564 -0.0057575701 0.0033153582 -521.48429 0 1042221 -521.48429 -521.48429 -0.0089663966 -0.018609184 -0.0134318 0.0051417942 -521.48429 0 Loop time of 0.858154 on 1 procs for 698 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 = -521.482155275 -521.484285306 -521.484285306 Force two-norm initial, final = 0.674988 1.94073e-05 Force max component initial, final = 0.621268 1.39015e-05 Final line search alpha, max atom move = 1 1.39015e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 83.02 Neigh | 0.046052 | 0.046052 | 0.046052 | 0.0 | 5.37 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 2.95 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.07348 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 1042221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042221 -521.45726 -521.45726 418.52082 312.75447 -11.569524 954.37752 -521.45726 0 1042300 -521.45965 -521.45965 -7.1528891 -8.4048156 -8.2365775 -4.8172743 -521.45965 0 1042400 -521.45965 -521.45965 -0.9612298 -0.86469727 -0.95702953 -1.0619626 -521.45965 0 1042500 -521.45965 -521.45965 -0.0042242927 0.070981695 -0.069394968 -0.014259605 -521.45965 0 1042600 -521.45965 -521.45965 4.9257304e-07 -1.0677801e-05 4.6259263e-06 7.5295939e-06 -521.45965 0 1042688 -521.45965 -521.45965 3.755088e-08 3.1542305e-08 -3.2301012e-08 1.1341135e-07 -521.45965 0 Loop time of 0.61327 on 1 procs for 467 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.457255559 -521.459652558 -521.459652558 Force two-norm initial, final = 0.776691 9.14468e-11 Force max component initial, final = 0.712943 8.47142e-11 Final line search alpha, max atom move = 1 8.47142e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 81.13 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 7.27 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 3.04 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.05197 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1042688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042688 -521.42078 -521.42078 484.17924 346.08883 45.410152 1061.0387 -521.42078 0 1042700 -521.42284 -521.42284 -315.89312 89.773978 -149.56318 -887.89017 -521.42284 0 1042800 -521.42328 -521.42328 -4.2413045 4.5853263 10.432852 -27.742092 -521.42328 0 1042900 -521.42328 -521.42328 0.4996605 0.83102128 0.60268116 0.065279057 -521.42328 0 1043000 -521.42328 -521.42328 0.28390468 0.38809721 0.53480593 -0.071189098 -521.42328 0 1043100 -521.42328 -521.42328 -0.033690003 -0.034726589 -0.031656594 -0.034686826 -521.42328 0 1043200 -521.42328 -521.42328 4.2481922e-06 2.4631119e-05 -1.0665212e-05 -1.2213305e-06 -521.42328 0 1043300 -521.42328 -521.42328 1.3379894e-07 1.4701947e-07 1.4681317e-07 1.0756419e-07 -521.42328 0 1043393 -521.42328 -521.42328 4.8396114e-08 5.6967009e-08 7.8467107e-08 9.7542268e-09 -521.42328 0 Loop time of 0.848707 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.420782258 -521.423279264 -521.423279264 Force two-norm initial, final = 0.85737 7.31307e-11 Force max component initial, final = 0.792755 5.8644e-11 Final line search alpha, max atom move = 1 5.8644e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71197 | 0.71197 | 0.71197 | 0.0 | 83.89 Neigh | 0.037538 | 0.037538 | 0.037538 | 0.0 | 4.42 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 2.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.07351 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1043393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043393 -521.37861 -521.37861 559.26895 414.91422 152.48521 1110.4074 -521.37861 0 1043400 -521.38011 -521.38011 -493.06817 -708.41073 -997.00467 226.21089 -521.38011 0 1043500 -521.38099 -521.38099 -5.4724725 -4.9003718 -6.0821499 -5.4348957 -521.38099 0 1043600 -521.381 -521.381 0.81069059 1.5416839 0.27229109 0.61809674 -521.381 0 1043700 -521.381 -521.381 0.69373645 0.66465386 0.94453595 0.47201954 -521.381 0 1043800 -521.381 -521.381 -0.11969763 0.031412313 0.025438041 -0.41594324 -521.381 0 1043900 -521.381 -521.381 -0.70491837 -1.1021605 -0.95705105 -0.055543514 -521.381 0 1044000 -521.381 -521.381 -0.29292129 -0.14504585 -0.20622903 -0.527489 -521.381 0 1044100 -521.381 -521.381 0.88242946 0.81233534 1.105388 0.72956501 -521.381 0 1044200 -521.381 -521.381 -0.0063495005 -0.0068659993 -0.0066532883 -0.0055292138 -521.381 0 1044300 -521.381 -521.381 5.2910753e-06 3.6469082e-06 5.2010395e-06 7.0252781e-06 -521.381 0 1044400 -521.381 -521.381 -1.4971042e-08 -3.1751975e-08 1.9942492e-08 -3.3103642e-08 -521.381 0 1044405 -521.381 -521.381 7.2905009e-09 7.0504585e-09 8.3672473e-09 6.4537968e-09 -521.381 0 Loop time of 1.21851 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.378606918 -521.3809993 -521.3809993 Force two-norm initial, final = 0.911623 1.30516e-11 Force max component initial, final = 0.829799 6.25471e-12 Final line search alpha, max atom move = 1 6.25471e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 85.76 Neigh | 0.02901 | 0.02901 | 0.02901 | 0.0 | 2.38 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 2.84 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.09 Other | | 0.1085 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1044405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044405 -521.33705 -521.33705 578.45385 474.25072 250.99192 1010.1189 -521.33705 0 1044500 -521.33891 -521.33891 1.4576208 -2.7674598 -1.0030979 8.1434202 -521.33891 0 1044600 -521.33893 -521.33893 1.6900201 4.083056 1.184516 -0.19751177 -521.33893 0 1044700 -521.33893 -521.33893 0.33621644 1.0165917 0.1539921 -0.16193452 -521.33893 0 1044800 -521.33893 -521.33893 -0.050425833 0.71048961 -0.45347491 -0.4082922 -521.33893 0 1044841 -521.33893 -521.33893 -0.14525873 -0.32405077 0.053920683 -0.16564609 -521.33893 0 Loop time of 0.539657 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.337053909 -521.338931151 -521.338931151 Force two-norm initial, final = 0.868947 0.000324917 Force max component initial, final = 0.755018 0.000242252 Final line search alpha, max atom move = 1 0.000242252 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43272 | 0.43272 | 0.43272 | 0.0 | 80.18 Neigh | 0.045196 | 0.045196 | 0.045196 | 0.0 | 8.38 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 3.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.04454 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1044841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044841 -521.30002 -521.30002 466.69091 404.24633 255.0309 740.7955 -521.30002 0 1044900 -521.30102 -521.30102 4.9085415 5.7519965 4.7362138 4.2374142 -521.30102 0 1045000 -521.30104 -521.30104 1.1137147 0.8231252 0.7138185 1.8042003 -521.30104 0 1045100 -521.30104 -521.30104 0.58507076 0.79127237 0.81027054 0.15366938 -521.30104 0 1045200 -521.30104 -521.30104 0.00010959825 0.00032822666 5.3253733e-05 -5.268565e-05 -521.30104 0 1045300 -521.30104 -521.30104 5.0862201e-08 6.0944196e-08 7.0002013e-08 2.1640393e-08 -521.30104 0 1045326 -521.30104 -521.30104 -4.0393941e-09 -4.1886205e-08 3.6035564e-08 -6.2675408e-09 -521.30104 0 Loop time of 0.606638 on 1 procs for 485 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 = -521.30001957 -521.301035536 -521.301035536 Force two-norm initial, final = 0.668391 4.64499e-11 Force max component initial, final = 0.553832 3.13187e-11 Final line search alpha, max atom move = 1 3.13187e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49942 | 0.49942 | 0.49942 | 0.0 | 82.33 Neigh | 0.036307 | 0.036307 | 0.036307 | 0.0 | 5.98 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 3.03 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05191 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1045326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045326 -521.2687 -521.2687 257.05472 203.6657 145.05522 422.44325 -521.2687 0 1045400 -521.269 -521.269 -10.767595 0.028283056 -16.900942 -15.430125 -521.269 0 1045500 -521.269 -521.269 -0.84807988 -1.3628398 -1.2941094 0.11270961 -521.269 0 1045600 -521.269 -521.269 -0.22644462 -0.080337728 -0.25931875 -0.33967738 -521.269 0 1045700 -521.269 -521.269 -0.18985973 -0.12347987 -0.16058775 -0.28551158 -521.269 0 1045800 -521.269 -521.269 -0.00017949642 -0.00041866563 -0.00020735413 8.7530494e-05 -521.269 0 1045900 -521.269 -521.269 -4.4490279e-07 6.5323055e-06 -5.5548408e-06 -2.3121731e-06 -521.269 0 1045971 -521.269 -521.269 6.5646723e-08 6.9669328e-08 7.1127549e-08 5.6143293e-08 -521.269 0 Loop time of 0.767014 on 1 procs for 645 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 = -521.268700992 -521.269004821 -521.269004821 Force two-norm initial, final = 0.371466 9.71504e-11 Force max component initial, final = 0.315882 5.31918e-11 Final line search alpha, max atom move = 1 5.31918e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65698 | 0.65698 | 0.65698 | 0.0 | 85.65 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 2.53 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.06813 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1045971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045971 -521.24398 -521.24398 64.16242 4.7029199 -13.090064 200.8744 -521.24398 0 1046000 -521.24402 -521.24402 -3.977216 -2.5809077 -2.5919685 -6.7587719 -521.24402 0 1046100 -521.24402 -521.24402 0.76670254 0.43652245 2.0766642 -0.21307906 -521.24402 0 1046200 -521.24402 -521.24402 0.57247562 1.0011832 0.46697724 0.24926638 -521.24402 0 1046300 -521.24402 -521.24402 0.64463523 1.4110424 0.57695205 -0.054088768 -521.24402 0 1046400 -521.24402 -521.24402 -0.40924089 -0.47388219 -0.46074168 -0.29309878 -521.24402 0 1046500 -521.24402 -521.24402 -0.023170002 0.0051876528 -0.0038144891 -0.070883169 -521.24402 0 1046600 -521.24402 -521.24402 -0.28484375 -0.36831328 -0.2366186 -0.24959938 -521.24402 0 1046700 -521.24402 -521.24402 0.0010793388 -0.014197415 0.012473137 0.0049622951 -521.24402 0 1046800 -521.24402 -521.24402 1.8018738e-06 -3.485665e-05 -0.00017889906 0.00021916133 -521.24402 0 1046900 -521.24402 -521.24402 -1.136933e-06 -4.2624991e-06 1.1685467e-05 -1.0833767e-05 -521.24402 0 1047000 -521.24402 -521.24402 2.0505518e-07 2.5081054e-07 1.8795809e-07 1.763969e-07 -521.24402 0 1047023 -521.24402 -521.24402 -2.1984997e-08 -4.5116895e-08 1.0435923e-08 -3.1274017e-08 -521.24402 0 Loop time of 1.20644 on 1 procs for 1052 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.243981015 -521.244021627 -521.244021627 Force two-norm initial, final = 0.15196 4.52603e-11 Force max component initial, final = 0.150218 3.37407e-11 Final line search alpha, max atom move = 1 3.37407e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 86.71 Neigh | 0.016944 | 0.016944 | 0.016944 | 0.0 | 1.40 Comm | 0.034663 | 0.034663 | 0.034663 | 0.0 | 2.87 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.09 Other | | 0.1074 | | | 8.90 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 = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047023 -521.22768 -521.22768 -19.493745 -58.727745 -126.32054 126.56705 -521.22768 0 1047100 -521.22778 -521.22778 1.1696564 5.1468649 0.029575498 -1.6674712 -521.22778 0 1047200 -521.22778 -521.22778 -1.3897129 -1.7200597 -2.6082943 0.15921536 -521.22778 0 1047300 -521.22778 -521.22778 -0.94752002 -0.71418647 -1.6378615 -0.49051206 -521.22778 0 1047400 -521.22778 -521.22778 0.0029338871 0.0039778627 -0.0014992605 0.0063230591 -521.22778 0 1047445 -521.22778 -521.22778 -0.089603431 -0.14243862 -0.026288247 -0.10008342 -521.22778 0 Loop time of 0.469434 on 1 procs for 422 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 = -521.227678217 -521.227776074 -521.227776074 Force two-norm initial, final = 0.148638 0.000132129 Force max component initial, final = 0.094652 0.000106522 Final line search alpha, max atom move = 1 0.000106522 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40546 | 0.40546 | 0.40546 | 0.0 | 86.37 Neigh | 0.0092494 | 0.0092494 | 0.0092494 | 0.0 | 1.97 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 2.81 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.04104 | | | 8.74 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: 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 = 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 : 1047445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047445 -521.22122 -521.22122 9.0417621 29.258391 -134.9641 132.83099 -521.22122 0 1047500 -521.22146 -521.22146 -0.51397445 0.31434539 -1.1198892 -0.73637953 -521.22146 0 1047600 -521.22146 -521.22146 0.77013861 0.91583277 -0.5453 1.9398831 -521.22146 0 1047700 -521.22146 -521.22146 0.39377379 -0.48496705 0.89001144 0.776277 -521.22146 0 1047800 -521.22146 -521.22146 -0.13699843 -0.42461993 -0.25772203 0.27134667 -521.22146 0 1047900 -521.22146 -521.22146 -0.0037791378 0.017526102 -0.0050875876 -0.023775928 -521.22146 0 1048000 -521.22146 -521.22146 -9.9146095e-05 -0.00022719818 -0.00013387366 6.3633545e-05 -521.22146 0 1048100 -521.22146 -521.22146 -9.9071325e-05 0.00024661195 -0.00029288494 -0.00025094098 -521.22146 0 1048143 -521.22146 -521.22146 2.3643332e-05 9.9710024e-05 -0.00011442706 8.564703e-05 -521.22146 0 Loop time of 0.800631 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 = -521.221224784 -521.221464405 -521.221464405 Force two-norm initial, final = 0.161505 1.31224e-07 Force max component initial, final = 0.10093 8.55742e-08 Final line search alpha, max atom move = 1 8.55742e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70263 | 0.70263 | 0.70263 | 0.0 | 87.76 Neigh | 0.0027301 | 0.0027301 | 0.0027301 | 0.0 | 0.34 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.07223 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048143 -521.22384 -521.22384 66.311763 148.75531 -50.74408 100.92406 -521.22384 0 1048200 -521.22423 -521.22423 2.0496238 1.7291856 1.5840369 2.8356491 -521.22423 0 1048300 -521.22423 -521.22423 -0.18688809 -0.42490174 -0.68640152 0.55063899 -521.22423 0 1048400 -521.22423 -521.22423 -0.083724894 0.14230587 -0.148643 -0.24483755 -521.22423 0 1048500 -521.22423 -521.22423 -0.043243474 0.87147775 -0.31919791 -0.68201027 -521.22423 0 1048600 -521.22423 -521.22423 6.8460494e-06 6.5204357e-07 3.4620901e-05 -1.4734797e-05 -521.22423 0 1048700 -521.22423 -521.22423 1.8618298e-08 -9.0433968e-08 3.9536185e-07 -2.4907299e-07 -521.22423 0 1048746 -521.22423 -521.22423 4.3526625e-08 3.2884699e-08 5.7270684e-08 4.0424491e-08 -521.22423 0 Loop time of 0.709588 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 = -521.223840456 -521.224232336 -521.224232336 Force two-norm initial, final = 0.167639 5.96137e-11 Force max component initial, final = 0.111241 4.28282e-11 Final line search alpha, max atom move = 1 4.28282e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61168 | 0.61168 | 0.61168 | 0.0 | 86.20 Neigh | 0.012857 | 0.012857 | 0.012857 | 0.0 | 1.81 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.0641 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1048746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048746 -521.23231 -521.23231 55.09498 151.13033 51.473087 -37.318475 -521.23231 0 1048800 -521.23296 -521.23296 12.880229 -20.632882 11.162142 48.111426 -521.23296 0 1048900 -521.23297 -521.23297 -1.164019 -1.2532676 -1.1591659 -1.0796236 -521.23297 0 1049000 -521.23297 -521.23297 0.11512837 0.035455063 0.71149631 -0.40156626 -521.23297 0 1049100 -521.23297 -521.23297 -0.19741016 -0.50884718 0.50698554 -0.59036884 -521.23297 0 1049200 -521.23297 -521.23297 -0.0010616485 -0.043164955 0.0071609235 0.032819086 -521.23297 0 1049300 -521.23297 -521.23297 6.4674599e-06 1.2308838e-05 3.9941786e-06 3.0993628e-06 -521.23297 0 1049386 -521.23297 -521.23297 5.9292147e-09 -1.8071861e-08 5.9893357e-08 -2.4033852e-08 -521.23297 0 Loop time of 0.746395 on 1 procs for 640 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 = -521.232311467 -521.232966992 -521.232966992 Force two-norm initial, final = 0.164153 1.20827e-10 Force max component initial, final = 0.113014 4.47852e-11 Final line search alpha, max atom move = 1 4.47852e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6344 | 0.6344 | 0.6344 | 0.0 | 85.00 Neigh | 0.024065 | 0.024065 | 0.024065 | 0.0 | 3.22 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 2.93 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06522 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1049386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049386 -521.24265 -521.24265 -25.312487 48.302093 117.06943 -241.30898 -521.24265 0 1049400 -521.24351 -521.24351 70.130394 -10.239526 148.12773 72.502976 -521.24351 0 1049500 -521.24374 -521.24374 -2.9167919 -5.6917221 -7.184603 4.1259492 -521.24374 0 1049600 -521.24375 -521.24375 -2.2462559 -1.2465581 -2.0122281 -3.4799814 -521.24375 0 1049700 -521.24375 -521.24375 -0.79264235 -0.72382737 -1.0684502 -0.58564951 -521.24375 0 1049800 -521.24375 -521.24375 2.6054968 1.7110998 3.0904943 3.0148964 -521.24375 0 1049900 -521.24375 -521.24375 -0.055301906 -0.11765284 -0.0122104 -0.036042476 -521.24375 0 1050000 -521.24375 -521.24375 -0.0740784 -0.15426338 -0.035660704 -0.032311116 -521.24375 0 1050100 -521.24375 -521.24375 0.0015818495 -0.00067837404 0.0036766785 0.0017472442 -521.24375 0 1050200 -521.24375 -521.24375 -0.00073205338 -0.0051811472 0.0051002955 -0.0021153084 -521.24375 0 1050202 -521.24375 -521.24375 -0.00071782854 -0.0021357958 -0.0011346062 0.0011169164 -521.24375 0 Loop time of 0.952797 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.242651399 -521.243747279 -521.243747279 Force two-norm initial, final = 0.23914 2.14426e-06 Force max component initial, final = 0.180439 1.59683e-06 Final line search alpha, max atom move = 1 1.59683e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79539 | 0.79539 | 0.79539 | 0.0 | 83.48 Neigh | 0.045914 | 0.045914 | 0.045914 | 0.0 | 4.82 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 2.99 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.09 Other | | 0.08199 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1050202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050202 -521.25216 -521.25216 -100.64399 -20.274012 133.59405 -415.25201 -521.25216 0 1050300 -521.25366 -521.25366 -7.216804 -7.9582502 -5.2534497 -8.4387121 -521.25366 0 1050400 -521.25366 -521.25366 -2.8081959 -2.2582154 -5.7866973 -0.37967489 -521.25366 0 1050500 -521.25366 -521.25366 -0.51867943 -0.015662638 -0.93455036 -0.60582529 -521.25366 0 1050600 -521.25366 -521.25366 -0.77416371 -2.7040739 -0.033070095 0.41465288 -521.25366 0 1050700 -521.25366 -521.25366 -0.0001160588 0.00029735643 0.00082783185 -0.0014733647 -521.25366 0 1050800 -521.25366 -521.25366 -1.0139092e-09 3.1727387e-08 6.2533718e-07 -6.601063e-07 -521.25366 0 1050893 -521.25366 -521.25366 -3.1766353e-08 5.6531595e-09 -5.0463826e-08 -5.0488393e-08 -521.25366 0 Loop time of 0.811091 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.252159332 -521.253661975 -521.253661975 Force two-norm initial, final = 0.352829 5.93461e-11 Force max component initial, final = 0.31047 3.77518e-11 Final line search alpha, max atom move = 1 3.77518e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68887 | 0.68887 | 0.68887 | 0.0 | 84.93 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 3.18 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 2.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.07192 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1050893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050893 -521.25991 -521.25991 -108.91009 46.404687 104.79787 -477.93283 -521.25991 0 1050900 -521.26086 -521.26086 28.113354 -3.7447215 49.502715 38.582068 -521.26086 0 1051000 -521.26139 -521.26139 3.0500967 -0.3582784 0.0029405646 9.5056279 -521.26139 0 1051100 -521.26139 -521.26139 1.8847262 0.93326957 2.3751064 2.3458028 -521.26139 0 1051200 -521.26139 -521.26139 -0.09740788 0.38237674 -0.31690267 -0.35769771 -521.26139 0 1051300 -521.26139 -521.26139 0.15424076 -0.14211561 -0.089834481 0.69467237 -521.26139 0 1051400 -521.26139 -521.26139 0.073359897 -0.09134898 0.059808334 0.25162034 -521.26139 0 1051500 -521.26139 -521.26139 -0.094494985 -0.24676361 0.068164424 -0.10488577 -521.26139 0 1051600 -521.26139 -521.26139 1.5869079 1.6823548 1.2239598 1.8544091 -521.26139 0 1051700 -521.26139 -521.26139 -0.0026100181 0.082387344 -0.060566437 -0.029650961 -521.26139 0 1051800 -521.26139 -521.26139 0.014932603 0.05915285 -0.00064414804 -0.013710894 -521.26139 0 1051900 -521.26139 -521.26139 0.0038257537 0.047607611 -0.012709712 -0.023420638 -521.26139 0 1052000 -521.26139 -521.26139 -0.0039179339 -0.0058117302 -0.00091363638 -0.0050284351 -521.26139 0 1052100 -521.26139 -521.26139 -5.1456846e-07 7.612112e-07 -7.8251327e-07 -1.5224033e-06 -521.26139 0 1052132 -521.26139 -521.26139 7.9563384e-09 3.8177173e-08 -4.1205777e-08 2.689762e-08 -521.26139 0 Loop time of 1.42151 on 1 procs for 1239 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 = -521.259905946 -521.261394991 -521.261394991 Force two-norm initial, final = 0.38862 5.19535e-11 Force max component initial, final = 0.357275 3.07962e-11 Final line search alpha, max atom move = 1 3.07962e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 86.09 Neigh | 0.027755 | 0.027755 | 0.027755 | 0.0 | 1.95 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 2.86 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.09 Other | | 0.1277 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1052132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052132 -521.26561 -521.26561 -50.165181 211.23676 52.603894 -414.33619 -521.26561 0 1052200 -521.26656 -521.26656 1.4739202 17.872818 11.107024 -24.558081 -521.26656 0 1052300 -521.2666 -521.2666 -0.45349235 -0.65223761 -0.052547802 -0.65569165 -521.2666 0 1052400 -521.2666 -521.2666 -0.94741398 -1.6994738 -0.61922197 -0.52354622 -521.2666 0 1052500 -521.2666 -521.2666 2.9991251 3.6749584 3.3092676 2.0131493 -521.2666 0 1052600 -521.2666 -521.2666 0.083463432 0.036378514 0.13282435 0.081187434 -521.2666 0 1052700 -521.2666 -521.2666 1.9432986e-05 1.4717839e-05 2.2697564e-05 2.0883555e-05 -521.2666 0 1052789 -521.2666 -521.2666 -1.1527523e-07 4.7832997e-07 7.1049537e-07 -1.534651e-06 -521.2666 0 Loop time of 0.818337 on 1 procs for 657 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 = -521.265613767 -521.26660057 -521.26660057 Force two-norm initial, final = 0.363922 1.40127e-09 Force max component initial, final = 0.30968 1.14714e-09 Final line search alpha, max atom move = 1 1.14714e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67204 | 0.67204 | 0.67204 | 0.0 | 82.12 Neigh | 0.049594 | 0.049594 | 0.049594 | 0.0 | 6.06 Comm | 0.024901 | 0.024901 | 0.024901 | 0.0 | 3.04 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.07095 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1052789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052789 -521.26933 -521.26933 18.204326 346.88002 -4.5426216 -287.72442 -521.26933 0 1052800 -521.26959 -521.26959 -41.836984 -150.88168 -186.41403 211.78476 -521.26959 0 1052900 -521.2697 -521.2697 -0.33849974 -2.0565132 0.22824733 0.81276664 -521.2697 0 1053000 -521.26971 -521.26971 0.18572276 0.15194623 0.26382687 0.14139518 -521.26971 0 1053100 -521.26971 -521.26971 -0.0075879878 -0.018485485 -0.019990905 0.015712426 -521.26971 0 1053200 -521.26971 -521.26971 -0.0061967091 -0.006455041 -0.0059278728 -0.0062072134 -521.26971 0 1053300 -521.26971 -521.26971 -7.1517454e-05 -5.4979882e-05 4.8766185e-05 -0.00020833867 -521.26971 0 1053400 -521.26971 -521.26971 1.1716623e-08 -1.8949092e-07 7.1609064e-08 1.5303173e-07 -521.26971 0 1053495 -521.26971 -521.26971 -8.385501e-09 -7.1781294e-09 -1.0393863e-08 -7.584511e-09 -521.26971 0 Loop time of 0.799726 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269325379 -521.269705086 -521.269705086 Force two-norm initial, final = 0.341812 1.34364e-11 Force max component initial, final = 0.259227 7.76704e-12 Final line search alpha, max atom move = 1 7.76704e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6748 | 0.6748 | 0.6748 | 0.0 | 84.38 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 3.75 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07033 | | | 8.79 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: 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 = 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 : 1053495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053495 -521.27243 -521.27243 35.033764 307.53231 -45.029276 -157.40175 -521.27243 0 1053500 -521.27245 -521.27245 72.406164 146.60872 37.049674 33.560098 -521.27245 0 1053600 -521.27248 -521.27248 -1.8995218 -2.6492824 -0.71651565 -2.3327674 -521.27248 0 1053700 -521.27248 -521.27248 -0.75198729 -1.6094885 -1.3392344 0.69276098 -521.27248 0 1053800 -521.27248 -521.27248 -0.40622404 -1.1033897 0.087816619 -0.2030991 -521.27248 0 1053900 -521.27248 -521.27248 0.020274039 0.020104103 0.021011558 0.019706457 -521.27248 0 1054000 -521.27248 -521.27248 0.00011118877 0.0010668816 0.0025134868 -0.0032468021 -521.27248 0 1054100 -521.27248 -521.27248 6.4162621e-05 -0.000106842 0.00019198647 0.00010734339 -521.27248 0 1054200 -521.27248 -521.27248 -1.179354e-05 -1.189531e-05 -1.1665182e-05 -1.1820128e-05 -521.27248 0 1054300 -521.27248 -521.27248 2.6190024e-09 -1.9562524e-09 5.1680666e-08 -4.1867406e-08 -521.27248 0 1054318 -521.27248 -521.27248 -1.1517649e-07 -2.5360507e-07 -1.3245189e-07 4.0527489e-08 -521.27248 0 Loop time of 0.920103 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 = -521.272427583 -521.272482447 -521.272482447 Force two-norm initial, final = 0.260952 2.20887e-10 Force max component initial, final = 0.229806 1.89487e-10 Final line search alpha, max atom move = 1 1.89487e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79517 | 0.79517 | 0.79517 | 0.0 | 86.42 Neigh | 0.015115 | 0.015115 | 0.015115 | 0.0 | 1.64 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 2.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.08238 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 1054318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054318 -521.27721 -521.27721 -15.590575 27.81583 -50.686134 -23.901422 -521.27721 0 1054400 -521.27735 -521.27735 -1.7054493 -1.4185239 -1.5863255 -2.1114986 -521.27735 0 1054500 -521.27735 -521.27735 0.13908906 0.29167257 -0.15039225 0.27598688 -521.27735 0 1054600 -521.27735 -521.27735 0.16078577 0.10118692 0.055735554 0.32543485 -521.27735 0 1054700 -521.27735 -521.27735 -0.026152667 -0.19830355 0.30116882 -0.18132327 -521.27735 0 1054800 -521.27735 -521.27735 -0.00012836552 -0.001292287 -2.2132261e-05 0.00092932271 -521.27735 0 1054900 -521.27735 -521.27735 1.7984946e-07 5.5344445e-07 4.1464917e-07 -4.2854524e-07 -521.27735 0 1054955 -521.27735 -521.27735 3.7620538e-08 6.2504979e-08 3.6269761e-08 1.4086875e-08 -521.27735 0 Loop time of 0.727037 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 = -521.277206154 -521.27734529 -521.27734529 Force two-norm initial, final = 0.0707329 6.18665e-11 Force max component initial, final = 0.0378752 4.67071e-11 Final line search alpha, max atom move = 1 4.67071e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63486 | 0.63486 | 0.63486 | 0.0 | 87.32 Neigh | 0.0034928 | 0.0034928 | 0.0034928 | 0.0 | 0.48 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06728 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1054955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054955 -521.28382 -521.28382 -50.089041 -300.6243 -19.762682 170.11986 -521.28382 0 1055000 -521.28447 -521.28447 -29.460824 -29.145697 -30.202324 -29.034451 -521.28447 0 1055100 -521.28449 -521.28449 -0.2260892 -1.9410962 -0.0021038873 1.2649325 -521.28449 0 1055175 -521.28449 -521.28449 0.043711723 -0.048301836 0.12211522 0.057321786 -521.28449 0 Loop time of 0.254919 on 1 procs for 220 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 = -521.283823912 -521.284490229 -521.284490229 Force two-norm initial, final = 0.27967 0.000108051 Force max component initial, final = 0.224647 9.12557e-05 Final line search alpha, max atom move = 1 9.12557e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2137 | 0.2137 | 0.2137 | 0.0 | 83.83 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 4.28 Comm | 0.0076535 | 0.0076535 | 0.0076535 | 0.0 | 3.00 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.09 Other | | 0.02234 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1055175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055175 -521.2891 -521.2891 53.135376 -336.7444 31.628881 464.52165 -521.2891 0 1055200 -521.29074 -521.29074 -7.6632977 52.807501 -182.50918 106.71178 -521.29074 0 1055300 -521.29085 -521.29085 -0.44484917 -0.40373133 -0.86166553 -0.069150641 -521.29085 0 1055400 -521.29085 -521.29085 0.82348171 1.099565 0.59701301 0.77386708 -521.29085 0 1055500 -521.29085 -521.29085 -0.087524586 0.049371633 -0.075309451 -0.23663594 -521.29085 0 1055600 -521.29085 -521.29085 0.53727383 0.58837661 1.001116 0.022328897 -521.29085 0 1055700 -521.29085 -521.29085 -0.09881262 -0.095027918 -0.084526128 -0.11688381 -521.29085 0 1055800 -521.29085 -521.29085 0.041041572 0.057048145 0.057722121 0.0083544496 -521.29085 0 1055900 -521.29085 -521.29085 0.0014907924 -0.0043581397 0.0011529548 0.0076775622 -521.29085 0 1056000 -521.29085 -521.29085 9.0556496e-08 9.520232e-08 6.7694778e-08 1.0877239e-07 -521.29085 0 1056018 -521.29085 -521.29085 -5.0037268e-09 -1.6832276e-07 2.5447079e-07 -1.0115921e-07 -521.29085 0 Loop time of 0.94019 on 1 procs for 843 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 = -521.289101996 -521.290847212 -521.290847212 Force two-norm initial, final = 0.461261 2.52002e-10 Force max component initial, final = 0.34714 1.90184e-10 Final line search alpha, max atom move = 1 1.90184e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80937 | 0.80937 | 0.80937 | 0.0 | 86.09 Neigh | 0.019276 | 0.019276 | 0.019276 | 0.0 | 2.05 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 2.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.10 Other | | 0.08343 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1056018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056018 -521.28874 -521.28874 246.32347 -104.18248 71.060238 772.09265 -521.28874 0 1056100 -521.29187 -521.29187 -22.666921 8.4138114 -28.454096 -47.960478 -521.29187 0 1056200 -521.29188 -521.29188 2.0751933 -0.32124751 2.0985883 4.448239 -521.29188 0 1056300 -521.29188 -521.29188 0.047269892 -0.0015575678 0.27670363 -0.13333639 -521.29188 0 1056400 -521.29188 -521.29188 -0.047759119 -0.3991485 0.37687562 -0.12100447 -521.29188 0 1056500 -521.29188 -521.29188 0.00048576674 0.00034686477 0.00032330344 0.00078713199 -521.29188 0 1056600 -521.29188 -521.29188 -5.1587747e-09 -2.3939023e-08 6.8225697e-08 -5.9762998e-08 -521.29188 0 1056689 -521.29188 -521.29188 1.0376457e-09 1.0493372e-09 -4.1184371e-09 6.182037e-09 -521.29188 0 Loop time of 0.803613 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.288737446 -521.291879645 -521.291879645 Force two-norm initial, final = 0.62721 9.25514e-12 Force max component initial, final = 0.577055 4.61994e-12 Final line search alpha, max atom move = 1 4.61994e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66286 | 0.66286 | 0.66286 | 0.0 | 82.49 Neigh | 0.045679 | 0.045679 | 0.045679 | 0.0 | 5.68 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 3.02 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.07002 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1056689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056689 -521.28103 -521.28103 365.3545 73.211558 71.283268 951.56869 -521.28103 0 1056700 -521.28455 -521.28455 -636.23734 -500.72839 -505.32798 -902.65564 -521.28455 0 1056800 -521.28509 -521.28509 40.407236 53.017437 52.43432 15.76995 -521.28509 0 1056900 -521.2851 -521.2851 -2.0493717 -0.49086038 -2.5718658 -3.0853888 -521.2851 0 1057000 -521.2851 -521.2851 0.63362432 0.6626655 0.31115092 0.92705656 -521.2851 0 1057100 -521.2851 -521.2851 -1.2625461 -1.2516941 -1.2141605 -1.3217836 -521.2851 0 1057200 -521.2851 -521.2851 -0.094257803 0.11395379 -0.30492189 -0.091805305 -521.2851 0 1057300 -521.2851 -521.2851 -0.29969626 -0.31328654 -0.29716061 -0.28864163 -521.2851 0 1057400 -521.2851 -521.2851 -0.12204677 -0.68415741 0.59861454 -0.28059745 -521.2851 0 1057500 -521.2851 -521.2851 -0.030120505 -0.016489246 -0.059339351 -0.014532918 -521.2851 0 1057600 -521.2851 -521.2851 -1.1104116e-05 -6.0425114e-06 -2.4679144e-05 -2.5906923e-06 -521.2851 0 1057700 -521.2851 -521.2851 3.7064557e-06 2.5518163e-06 5.2658766e-06 3.3016743e-06 -521.2851 0 1057725 -521.2851 -521.2851 -3.4843529e-08 -3.5883772e-08 -3.9088915e-08 -2.95579e-08 -521.2851 0 Loop time of 1.29505 on 1 procs for 1036 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.281026001 -521.28509998 -521.28509998 Force two-norm initial, final = 0.761657 6.54968e-11 Force max component initial, final = 0.711321 2.92267e-11 Final line search alpha, max atom move = 1 2.92267e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 81.62 Neigh | 0.082298 | 0.082298 | 0.082298 | 0.0 | 6.35 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 3.13 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.09 Other | | 0.1139 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 147 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 : 1057725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057725 -521.26696 -521.26696 319.60481 -10.849822 34.85226 934.81199 -521.26696 0 1057800 -521.27091 -521.27091 25.489728 52.136839 22.261572 2.0707735 -521.27091 0 1057900 -521.27092 -521.27092 -0.81448721 -1.7137821 -1.2557635 0.52608395 -521.27092 0 1058000 -521.27092 -521.27092 0.019755598 -0.43397109 0.03830287 0.45493501 -521.27092 0 1058100 -521.27092 -521.27092 0.20193467 0.28257173 0.46234047 -0.13910818 -521.27092 0 1058200 -521.27092 -521.27092 0.42919995 0.65189228 0.18505862 0.45064896 -521.27092 0 1058300 -521.27092 -521.27092 0.0091508677 -0.0036059095 0.02751519 0.0035433224 -521.27092 0 1058400 -521.27092 -521.27092 0.030302661 -0.015461156 0.051094405 0.055274733 -521.27092 0 1058500 -521.27092 -521.27092 -2.4007308e-06 6.4992689e-06 9.6591778e-06 -2.3360639e-05 -521.27092 0 1058600 -521.27092 -521.27092 -1.3471077e-08 4.3804837e-09 -3.4489502e-08 -1.0304214e-08 -521.27092 0 1058623 -521.27092 -521.27092 1.6254665e-07 1.8000168e-07 1.6269607e-07 1.4494218e-07 -521.27092 0 Loop time of 1.01766 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.266961292 -521.270918701 -521.270918701 Force two-norm initial, final = 0.74692 2.12065e-10 Force max component initial, final = 0.698947 1.34622e-10 Final line search alpha, max atom move = 1 1.34622e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85759 | 0.85759 | 0.85759 | 0.0 | 84.27 Neigh | 0.039279 | 0.039279 | 0.039279 | 0.0 | 3.86 Comm | 0.030284 | 0.030284 | 0.030284 | 0.0 | 2.98 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.0894 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 75 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 : 1058623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058623 -521.2968 -521.2968 -240.52758 -298.96509 105.07351 -527.69115 -521.2968 0 1058700 -521.29767 -521.29767 -6.8617682 3.6500154 -7.9223417 -16.312978 -521.29767 0 1058800 -521.29768 -521.29768 -0.46997875 -0.4591174 -1.2286676 0.27784872 -521.29768 0 1058900 -521.29768 -521.29768 0.068393267 0.10044101 0.069324847 0.035413939 -521.29768 0 1059000 -521.29768 -521.29768 -6.2784696e-07 1.2235513e-06 -2.8774024e-06 -2.2968972e-07 -521.29768 0 1059100 -521.29768 -521.29768 5.778157e-09 -6.6648594e-09 -1.9282833e-08 4.3282164e-08 -521.29768 0 1059146 -521.29768 -521.29768 7.0356233e-09 2.6455567e-08 4.2137027e-09 -9.5623998e-09 -521.29768 0 Loop time of 0.6532 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 = -521.296802981 -521.297676954 -521.297676954 Force two-norm initial, final = 0.473318 2.69775e-11 Force max component initial, final = 0.394627 1.97831e-11 Final line search alpha, max atom move = 1 1.97831e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53365 | 0.53365 | 0.53365 | 0.0 | 81.70 Neigh | 0.041688 | 0.041688 | 0.041688 | 0.0 | 6.38 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 3.07 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05712 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 : 1059146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059146 -521.27812 -521.27812 147.71393 -266.85826 1.9456395 708.05441 -521.27812 0 1059200 -521.28092 -521.28092 42.045884 89.168977 -24.139546 61.108219 -521.28092 0 1059300 -521.28095 -521.28095 0.57675235 -0.1074456 -0.025562419 1.8632651 -521.28095 0 1059400 -521.28095 -521.28095 0.698214 1.3986887 0.77275975 -0.076806455 -521.28095 0 1059454 -521.28095 -521.28095 0.28927131 0.41983073 0.19845468 0.24952854 -521.28095 0 Loop time of 0.381829 on 1 procs for 308 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 = -521.278116188 -521.280950006 -521.280950006 Force two-norm initial, final = 0.610755 0.000446177 Force max component initial, final = 0.529446 0.000314003 Final line search alpha, max atom move = 1 0.000314003 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30576 | 0.30576 | 0.30576 | 0.0 | 80.08 Neigh | 0.031942 | 0.031942 | 0.031942 | 0.0 | 8.37 Comm | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.08 Other | | 0.03184 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059454 -521.25731 -521.25731 63.021051 -328.76758 -19.033921 536.86466 -521.25731 0 1059500 -521.25943 -521.25943 -130.94612 -75.79695 -157.32087 -159.72055 -521.25943 0 1059600 -521.25946 -521.25946 6.0028884 5.9446971 5.9438167 6.1201513 -521.25946 0 1059618 -521.25946 -521.25946 -0.091842147 0.020073505 0.1062631 -0.40186305 -521.25946 0 Loop time of 0.201821 on 1 procs for 164 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 = -521.257312122 -521.259461691 -521.259461691 Force two-norm initial, final = 0.514743 0.000374282 Force max component initial, final = 0.401493 0.000300504 Final line search alpha, max atom move = 1 0.000300504 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16056 | 0.16056 | 0.16056 | 0.0 | 79.56 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 9.04 Comm | 0.0063353 | 0.0063353 | 0.0063353 | 0.0 | 3.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.08 Other | | 0.01646 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1059618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059618 -521.23159 -521.23159 52.967796 -255.95711 -16.577175 431.43767 -521.23159 0 1059700 -521.23323 -521.23323 16.74184 20.552536 21.461733 8.211251 -521.23323 0 1059800 -521.23323 -521.23323 -2.1192399 -1.8904012 -2.6172697 -1.8500487 -521.23323 0 1059900 -521.23323 -521.23323 -0.14408275 -0.024518482 -0.36320898 -0.044520773 -521.23323 0 1060000 -521.23324 -521.23324 -0.0031050786 0.14194713 -0.075599216 -0.075663148 -521.23324 0 1060100 -521.23324 -521.23324 -0.00025806409 0.00016361077 -0.001595082 0.00065727899 -521.23324 0 1060200 -521.23324 -521.23324 4.5666272e-06 5.6794105e-06 4.247749e-06 3.7727221e-06 -521.23324 0 1060225 -521.23324 -521.23324 7.1068361e-09 -1.9747086e-08 4.2024488e-08 -9.5689298e-10 -521.23324 0 Loop time of 0.708597 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 = -521.231592683 -521.233235064 -521.233235064 Force two-norm initial, final = 0.418834 7.98409e-11 Force max component initial, final = 0.322681 3.14332e-11 Final line search alpha, max atom move = 1 3.14332e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59733 | 0.59733 | 0.59733 | 0.0 | 84.30 Neigh | 0.02744 | 0.02744 | 0.02744 | 0.0 | 3.87 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 2.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.06226 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1060225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060225 -521.20111 -521.20111 78.266274 -172.96755 -14.619133 422.38551 -521.20111 0 1060300 -521.20236 -521.20236 -2.0105991 -2.8863094 -1.2352481 -1.9102399 -521.20236 0 1060400 -521.20236 -521.20236 1.4042305 1.6444127 2.3294995 0.23877928 -521.20236 0 1060500 -521.20236 -521.20236 1.9874797 3.1576759 1.6498873 1.154876 -521.20236 0 1060600 -521.20236 -521.20236 0.77016432 -1.1636207 3.1575289 0.31658478 -521.20236 0 1060700 -521.20236 -521.20236 -0.11155576 0.23410946 -0.68985814 0.1210814 -521.20236 0 1060800 -521.20236 -521.20236 0.5046653 0.67069958 0.50709372 0.33620259 -521.20236 0 1060900 -521.20236 -521.20236 -0.077735895 -0.26052794 -0.1383273 0.16564755 -521.20236 0 1061000 -521.20236 -521.20236 0.22304674 0.37272855 0.23616723 0.060244441 -521.20236 0 1061100 -521.20236 -521.20236 0.0086306201 0.019358959 0.0064446567 8.8245174e-05 -521.20236 0 1061200 -521.20236 -521.20236 0.013927835 0.026573717 0.011175111 0.0040346764 -521.20236 0 1061300 -521.20236 -521.20236 4.3043958e-05 -0.00022054689 -0.00023695914 0.00058663791 -521.20236 0 1061400 -521.20236 -521.20236 -4.0762775e-09 -3.5694545e-09 -4.9502769e-09 -3.7091012e-09 -521.20236 0 1061460 -521.20236 -521.20236 5.1175839e-09 2.4663134e-09 4.8522754e-09 8.034163e-09 -521.20236 0 Loop time of 1.3807 on 1 procs for 1235 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 = -521.201107299 -521.20236333 -521.20236333 Force two-norm initial, final = 0.377411 8.63025e-12 Force max component initial, final = 0.315937 6.00909e-12 Final line search alpha, max atom move = 1 6.00909e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 87.44 Neigh | 0.0076103 | 0.0076103 | 0.0076103 | 0.0 | 0.55 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 2.80 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.09 Other | | 0.1256 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1061460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061460 -521.16787 -521.16787 103.81345 -142.87878 -25.303482 479.62261 -521.16787 0 1061500 -521.16877 -521.16877 -5.3952063 -6.440288 1.1822956 -10.927626 -521.16877 0 1061600 -521.16881 -521.16881 -0.8590058 0.73989516 2.5053927 -5.8223053 -521.16881 0 1061700 -521.16881 -521.16881 -0.0017795621 -0.0074535827 0.0043886516 -0.0022737551 -521.16881 0 1061800 -521.16881 -521.16881 -8.3932824e-07 -9.1396279e-06 9.3306162e-06 -2.7089729e-06 -521.16881 0 1061900 -521.16881 -521.16881 1.0144207e-07 -2.8371839e-07 5.9917449e-07 -1.1129892e-08 -521.16881 0 1061938 -521.16881 -521.16881 2.3120284e-09 5.0884541e-08 -5.3226467e-08 9.2780117e-09 -521.16881 0 Loop time of 0.571528 on 1 procs for 478 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.167871697 -521.168805819 -521.168805819 Force two-norm initial, final = 0.396692 7.36958e-11 Force max component initial, final = 0.35878 3.982e-11 Final line search alpha, max atom move = 1 3.982e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48395 | 0.48395 | 0.48395 | 0.0 | 84.68 Neigh | 0.019991 | 0.019991 | 0.019991 | 0.0 | 3.50 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 2.90 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.10 Other | | 0.05035 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1061938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061938 -521.13592 -521.13592 142.20287 -98.508122 -30.679945 555.79669 -521.13592 0 1062000 -521.1366 -521.1366 -4.2335495 -0.33967148 -1.8331253 -10.527852 -521.1366 0 1062100 -521.13661 -521.13661 4.6458808 4.3543605 3.4082253 6.1750567 -521.13661 0 1062200 -521.13661 -521.13661 0.11449486 -1.0967896 0.1360097 1.3042645 -521.13661 0 1062300 -521.13661 -521.13661 -0.32148972 -0.12679818 -1.0933294 0.25565842 -521.13661 0 1062400 -521.13661 -521.13661 0.074406393 -0.12539495 0.25396706 0.09464707 -521.13661 0 1062500 -521.13661 -521.13661 -0.025595038 0.039303552 -0.16815526 0.052066596 -521.13661 0 1062600 -521.13661 -521.13661 0.04580665 -0.11758436 0.19992443 0.055079887 -521.13661 0 1062700 -521.13661 -521.13661 -0.00029328083 0.0020867564 -0.019267462 0.016300864 -521.13661 0 1062800 -521.13661 -521.13661 2.6016782e-06 2.604657e-06 2.2771008e-06 2.9232767e-06 -521.13661 0 1062900 -521.13661 -521.13661 -4.4035403e-09 -1.0531822e-08 4.0107471e-09 -6.6895462e-09 -521.13661 0 1062901 -521.13661 -521.13661 1.1602693e-08 2.4736513e-08 -6.3746837e-09 1.644625e-08 -521.13661 0 Loop time of 1.12447 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.135923451 -521.136614103 -521.136614103 Force two-norm initial, final = 0.434243 2.70596e-11 Force max component initial, final = 0.415798 1.85082e-11 Final line search alpha, max atom move = 1 1.85082e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95883 | 0.95883 | 0.95883 | 0.0 | 85.27 Neigh | 0.032912 | 0.032912 | 0.032912 | 0.0 | 2.93 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 2.87 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.09 Other | | 0.09922 | | | 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: 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 = 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 : 1062901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062901 -521.11052 -521.11052 226.58542 62.902771 -5.9956146 622.8491 -521.11052 0 1063000 -521.11106 -521.11106 -24.959655 -39.121439 -47.764956 12.00743 -521.11106 0 1063100 -521.11107 -521.11107 0.53420715 0.53065483 0.50136441 0.57060222 -521.11107 0 1063200 -521.11107 -521.11107 0.42547668 0.80641388 0.26224189 0.20777426 -521.11107 0 1063300 -521.11107 -521.11107 -0.31613399 -0.93607713 -0.7819246 0.76959977 -521.11107 0 1063400 -521.11107 -521.11107 0.017593334 0.081047567 0.020347779 -0.048615344 -521.11107 0 1063500 -521.11107 -521.11107 0.10355936 0.090941052 0.088001686 0.13173535 -521.11107 0 1063555 -521.11107 -521.11107 0.01294376 -0.030973587 0.041669278 0.028135591 -521.11107 0 Loop time of 0.810533 on 1 procs for 654 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 = -521.110518256 -521.111067765 -521.111067765 Force two-norm initial, final = 0.474283 5.82805e-05 Force max component initial, final = 0.466004 3.11813e-05 Final line search alpha, max atom move = 1 3.11813e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67001 | 0.67001 | 0.67001 | 0.0 | 82.66 Neigh | 0.045388 | 0.045388 | 0.045388 | 0.0 | 5.60 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 3.00 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.07001 | | | 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: 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 = 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 : 1063555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063555 -521.09657 -521.09657 348.44524 345.24236 43.818132 656.27523 -521.09657 0 1063600 -521.09699 -521.09699 -7.9612872 -13.519196 -24.782361 14.417695 -521.09699 0 1063700 -521.09704 -521.09704 4.4518699 8.0154126 1.9545911 3.3856062 -521.09704 0 1063800 -521.09704 -521.09704 -0.050227172 0.0085576696 -0.023570165 -0.13566902 -521.09704 0 1063900 -521.09704 -521.09704 0.0024395029 0.0046239212 0.0020805857 0.00061400195 -521.09704 0 1064000 -521.09704 -521.09704 -3.6689104e-06 2.8236397e-05 1.6444014e-05 -5.5687142e-05 -521.09704 0 1064100 -521.09704 -521.09704 -3.2983656e-08 -3.0442152e-07 6.355254e-08 1.4191802e-07 -521.09704 0 1064200 -521.09704 -521.09704 -2.4822077e-08 -2.007921e-08 -2.915155e-08 -2.5235471e-08 -521.09704 0 1064246 -521.09704 -521.09704 -4.6610511e-08 -6.626505e-08 8.3014549e-09 -8.1867937e-08 -521.09704 0 Loop time of 0.821686 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.096569386 -521.09703685 -521.09703685 Force two-norm initial, final = 0.558995 7.97404e-11 Force max component initial, final = 0.491067 6.12578e-11 Final line search alpha, max atom move = 1 6.12578e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 83.28 Neigh | 0.041731 | 0.041731 | 0.041731 | 0.0 | 5.08 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 2.96 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.07036 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1064246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064246 -521.09617 -521.09617 412.05741 581.30532 70.640569 584.22633 -521.09617 0 1064300 -521.09649 -521.09649 37.95188 42.967956 43.496941 27.390743 -521.09649 0 1064400 -521.0965 -521.0965 0.079264526 0.1866853 -0.003183501 0.054291776 -521.0965 0 1064500 -521.0965 -521.0965 -0.00136218 0.00032720957 -0.002134046 -0.0022797037 -521.0965 0 1064600 -521.0965 -521.0965 -2.9519098e-05 -0.00014566385 0.00029346185 -0.0002363553 -521.0965 0 1064700 -521.0965 -521.0965 -2.0973425e-08 -1.4141214e-07 2.4901762e-07 -1.7052576e-07 -521.0965 0 1064730 -521.0965 -521.0965 -2.6114544e-08 -3.3781817e-08 -2.454434e-08 -2.0017475e-08 -521.0965 0 Loop time of 0.590237 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 = -521.096171989 -521.096495444 -521.096495444 Force two-norm initial, final = 0.620807 4.08273e-11 Force max component initial, final = 0.437214 2.52816e-11 Final line search alpha, max atom move = 1 2.52816e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49341 | 0.49341 | 0.49341 | 0.0 | 83.59 Neigh | 0.026575 | 0.026575 | 0.026575 | 0.0 | 4.50 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 2.95 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.05218 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1064730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064730 -521.10697 -521.10697 318.82496 588.83305 32.440761 335.20108 -521.10697 0 1064800 -521.10714 -521.10714 -47.097992 -32.585146 -67.15245 -41.55638 -521.10714 0 1064900 -521.10714 -521.10714 -0.27345547 -0.084384024 -0.27952959 -0.45645278 -521.10714 0 1065000 -521.10714 -521.10714 -0.73007261 -0.39375628 -1.05635 -0.74011153 -521.10714 0 1065100 -521.10714 -521.10714 0.047842447 0.23747853 -0.12982069 0.035869506 -521.10714 0 1065200 -521.10714 -521.10714 0.009120554 0.0078513646 0.008571293 0.010939004 -521.10714 0 1065300 -521.10714 -521.10714 5.7325843e-07 -2.6745619e-08 1.3969111e-06 3.4960981e-07 -521.10714 0 1065400 -521.10714 -521.10714 1.2307997e-08 2.6932278e-09 4.0758945e-08 -6.5281815e-09 -521.10714 0 1065498 -521.10714 -521.10714 -3.9709355e-08 -3.9245148e-08 -3.8716526e-08 -4.116639e-08 -521.10714 0 Loop time of 0.918164 on 1 procs for 768 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 = -521.106971434 -521.107143476 -521.107143476 Force two-norm initial, final = 0.510118 5.24321e-11 Force max component initial, final = 0.440723 3.08132e-11 Final line search alpha, max atom move = 1 3.08132e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78758 | 0.78758 | 0.78758 | 0.0 | 85.78 Neigh | 0.020354 | 0.020354 | 0.020354 | 0.0 | 2.22 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 2.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.08299 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1065498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065498 -521.12406 -521.12406 90.991253 386.89014 -58.899822 -55.016558 -521.12406 0 1065500 -521.12408 -521.12408 -24.680652 -75.060532 3.1195726 -2.1009975 -521.12408 0 1065600 -521.12446 -521.12446 -2.4985546 -0.40714953 -5.3696878 -1.7188264 -521.12446 0 1065700 -521.12446 -521.12446 -0.95033895 -0.70127739 -1.2148303 -0.93490914 -521.12446 0 1065800 -521.12446 -521.12446 -0.037621646 -0.025523024 -0.060473718 -0.026868197 -521.12446 0 1065900 -521.12446 -521.12446 4.5254152e-05 -0.00028459574 -0.0010392864 0.0014596446 -521.12446 0 1066000 -521.12446 -521.12446 1.2833757e-07 2.1415789e-07 2.3183268e-08 1.4767155e-07 -521.12446 0 1066002 -521.12446 -521.12446 1.4733843e-08 1.6757801e-08 1.0193299e-08 1.725043e-08 -521.12446 0 Loop time of 0.577795 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 = -521.124056547 -521.124463783 -521.124463783 Force two-norm initial, final = 0.308024 2.20814e-11 Force max component initial, final = 0.289599 1.29131e-11 Final line search alpha, max atom move = 1 1.29131e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48657 | 0.48657 | 0.48657 | 0.0 | 84.21 Neigh | 0.023753 | 0.023753 | 0.023753 | 0.0 | 4.11 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 2.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04983 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1066002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066002 -521.14416 -521.14416 -156.43767 157.15091 -155.53336 -470.93056 -521.14416 0 1066100 -521.14543 -521.14543 1.0501384 -2.8377004 2.1116873 3.8764285 -521.14543 0 1066200 -521.14544 -521.14544 0.38613375 0.49057525 0.57652719 0.091298815 -521.14544 0 1066300 -521.14544 -521.14544 0.054799453 0.060120045 0.05145174 0.052826574 -521.14544 0 1066347 -521.14544 -521.14544 -0.087474162 -0.13510134 -0.041917982 -0.08540316 -521.14544 0 Loop time of 0.441414 on 1 procs for 345 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 = -521.144161937 -521.145439865 -521.145439865 Force two-norm initial, final = 0.411617 0.000123998 Force max component initial, final = 0.352498 0.000101104 Final line search alpha, max atom move = 1 0.000101104 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34055 | 0.34055 | 0.34055 | 0.0 | 77.15 Neigh | 0.050903 | 0.050903 | 0.050903 | 0.0 | 11.53 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.08 Other | | 0.03507 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066347 -521.16765 -521.16765 -317.94423 58.888564 -209.13521 -803.58603 -521.16765 0 1066400 -521.16992 -521.16992 -86.442086 22.77841 -150.70254 -131.40213 -521.16992 0 1066500 -521.17013 -521.17013 4.2441906 3.4129686 7.5076612 1.8119419 -521.17013 0 1066600 -521.17013 -521.17013 0.18475905 0.52373535 2.6675267 -2.6369849 -521.17013 0 1066700 -521.17013 -521.17013 -0.40584492 -1.9802917 0.74409032 0.018666608 -521.17013 0 1066800 -521.17013 -521.17013 -0.0017762936 -0.0022261466 -0.0023803395 -0.00072239473 -521.17013 0 1066900 -521.17013 -521.17013 -1.181227e-06 -8.6332554e-07 -1.4097744e-06 -1.2705811e-06 -521.17013 0 1066964 -521.17013 -521.17013 3.818255e-08 3.2029781e-08 4.1229739e-08 4.1288129e-08 -521.17013 0 Loop time of 0.784898 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.1676544 -521.17012901 -521.17012901 Force two-norm initial, final = 0.646838 6.51808e-11 Force max component initial, final = 0.601414 3.09026e-11 Final line search alpha, max atom move = 1 3.09026e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63765 | 0.63765 | 0.63765 | 0.0 | 81.24 Neigh | 0.055565 | 0.055565 | 0.055565 | 0.0 | 7.08 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.06 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.06682 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066964 -521.19659 -521.19659 -369.9366 86.161557 -201.2748 -994.69656 -521.19659 0 1067000 -521.19969 -521.19969 79.242693 17.843489 51.24738 168.63721 -521.19969 0 1067100 -521.20005 -521.20005 1.3915974 3.8358537 -0.55895918 0.89789751 -521.20005 0 1067200 -521.20006 -521.20006 0.20687818 1.313995 -1.4395298 0.74616935 -521.20006 0 1067300 -521.20006 -521.20006 -0.027059894 -0.16027397 0.017096318 0.061997973 -521.20006 0 1067400 -521.20006 -521.20006 0.00036009219 0.0010245349 0.00047233755 -0.00041659588 -521.20006 0 1067500 -521.20006 -521.20006 1.7890014e-07 1.7301407e-07 8.2177333e-08 2.8150901e-07 -521.20006 0 1067536 -521.20006 -521.20006 -1.7383636e-08 -2.2397368e-08 -3.4550659e-08 4.7971204e-09 -521.20006 0 Loop time of 0.713724 on 1 procs for 572 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 = -521.196592587 -521.200055089 -521.200055089 Force two-norm initial, final = 0.788599 3.16998e-11 Force max component initial, final = 0.744281 2.58459e-11 Final line search alpha, max atom move = 1 2.58459e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57803 | 0.57803 | 0.57803 | 0.0 | 80.99 Neigh | 0.053254 | 0.053254 | 0.053254 | 0.0 | 7.46 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.05992 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 102 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 : 1067536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067536 -521.2312 -521.2312 -366.47353 99.557552 -151.56549 -1047.4127 -521.2312 0 1067600 -521.23515 -521.23515 17.460136 40.381851 17.384493 -5.3859355 -521.23515 0 1067700 -521.23519 -521.23519 -2.737201 -3.8843526 -1.1924461 -3.1348045 -521.23519 0 1067800 -521.23519 -521.23519 0.72349348 0.0080872889 0.74490177 1.4174914 -521.23519 0 1067900 -521.23519 -521.23519 0.27149508 0.27865752 0.27505161 0.26077612 -521.23519 0 1068000 -521.23519 -521.23519 -0.0017711467 0.0060093454 0.0067478104 -0.018070596 -521.23519 0 1068100 -521.23519 -521.23519 -0.0039512389 -0.0037471823 -0.0030712839 -0.0050352505 -521.23519 0 1068200 -521.23519 -521.23519 -0.013897187 -0.013843917 -0.011252109 -0.016595535 -521.23519 0 1068300 -521.23519 -521.23519 3.6490664e-06 -7.6832429e-05 9.1134421e-05 -3.3547929e-06 -521.23519 0 1068400 -521.23519 -521.23519 3.5124653e-08 2.5803266e-08 5.4758346e-08 2.4812346e-08 -521.23519 0 1068411 -521.23519 -521.23519 3.488678e-09 -6.0379551e-09 1.0160999e-08 6.3429904e-09 -521.23519 0 Loop time of 1.04592 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 = -521.231195198 -521.235190752 -521.235190752 Force two-norm initial, final = 0.825559 1.43162e-11 Force max component initial, final = 0.783527 7.599e-12 Final line search alpha, max atom move = 1 7.599e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87984 | 0.87984 | 0.87984 | 0.0 | 84.12 Neigh | 0.043993 | 0.043993 | 0.043993 | 0.0 | 4.21 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.09076 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1068411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068411 -521.26833 -521.26833 -350.03742 33.980122 -83.277438 -1000.8149 -521.26833 0 1068500 -521.2724 -521.2724 30.204405 28.094371 19.03912 43.479723 -521.2724 0 1068600 -521.27241 -521.27241 -2.3087731 -2.9377722 -1.6939473 -2.2945999 -521.27241 0 1068700 -521.27241 -521.27241 0.17904102 0.11680748 0.054633595 0.36568199 -521.27241 0 1068800 -521.27241 -521.27241 -0.00011526009 0.00096145424 0.0021908035 -0.003498038 -521.27241 0 1068900 -521.27241 -521.27241 -4.327507e-08 -4.786662e-07 5.1380908e-07 -1.6496809e-07 -521.27241 0 1069000 -521.27241 -521.27241 -2.5124634e-07 -2.3780052e-08 -4.2515597e-07 -3.0480301e-07 -521.27241 0 1069037 -521.27241 -521.27241 5.6576285e-09 1.2918041e-08 3.2658859e-09 7.8895846e-10 -521.27241 0 Loop time of 0.741247 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.268325042 -521.272405994 -521.272405994 Force two-norm initial, final = 0.78629 1.0703e-11 Force max component initial, final = 0.748478 9.65777e-12 Final line search alpha, max atom move = 1 9.65777e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62711 | 0.62711 | 0.62711 | 0.0 | 84.60 Neigh | 0.027792 | 0.027792 | 0.027792 | 0.0 | 3.75 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 2.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.06421 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1069037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069037 -521.30298 -521.30298 -308.39533 -24.353037 -5.842126 -894.99082 -521.30298 0 1069100 -521.30647 -521.30647 152.35558 123.03198 211.59431 122.44046 -521.30647 0 1069200 -521.30669 -521.30669 -6.2713509 -4.8793416 -11.285745 -2.6489665 -521.30669 0 1069300 -521.3067 -521.3067 -0.029867464 -0.0052324003 -0.0087857174 -0.075584273 -521.3067 0 1069384 -521.3067 -521.3067 -0.00073464389 -0.00078780942 -0.0010548832 -0.00036123901 -521.3067 0 Loop time of 0.502912 on 1 procs for 347 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.302979403 -521.306697251 -521.306697251 Force two-norm initial, final = 0.706363 4.81387e-06 Force max component initial, final = 0.669174 1.30917e-06 Final line search alpha, max atom move = 1 1.30917e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37668 | 0.37668 | 0.37668 | 0.0 | 74.90 Neigh | 0.069755 | 0.069755 | 0.069755 | 0.0 | 13.87 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 3.27 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.08 Other | | 0.0396 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 124 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 : 1069384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069384 -521.33147 -521.33147 -229.10952 10.793941 84.340868 -782.46336 -521.33147 0 1069400 -521.33399 -521.33399 111.63043 179.95021 53.088023 101.85306 -521.33399 0 1069500 -521.33445 -521.33445 0.61637292 -12.309171 25.769745 -11.611455 -521.33445 0 1069600 -521.33445 -521.33445 -3.0677539 -4.0608932 -3.0380822 -2.1042864 -521.33445 0 1069700 -521.33446 -521.33446 -0.0092958644 0.0045833804 -0.027322024 -0.0051489492 -521.33446 0 1069800 -521.33446 -521.33446 -2.2539549e-06 6.0530234e-06 -7.0532173e-06 -5.7616709e-06 -521.33446 0 1069900 -521.33446 -521.33446 -4.9153293e-09 -7.795078e-09 -4.3216365e-09 -2.6292733e-09 -521.33446 0 1069939 -521.33446 -521.33446 -4.7901711e-10 -2.1115409e-09 2.212873e-09 -1.5383834e-09 -521.33446 0 Loop time of 0.714669 on 1 procs for 555 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 = -521.331472739 -521.3344553 -521.3344553 Force two-norm initial, final = 0.621429 5.66559e-12 Force max component initial, final = 0.584909 1.65375e-12 Final line search alpha, max atom move = 1 1.65375e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58298 | 0.58298 | 0.58298 | 0.0 | 81.57 Neigh | 0.048758 | 0.048758 | 0.048758 | 0.0 | 6.82 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 3.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.06059 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069939 -521.35424 -521.35424 -172.31301 9.0220347 176.64761 -702.60867 -521.35424 0 1070000 -521.35636 -521.35636 14.82391 61.721962 -12.050906 -5.1993273 -521.35636 0 1070100 -521.35638 -521.35638 -0.68281439 -0.28194216 -1.247147 -0.51935398 -521.35638 0 1070200 -521.35638 -521.35638 -0.39280865 -0.087851129 -0.63274546 -0.45782935 -521.35638 0 1070300 -521.35638 -521.35638 -0.41821267 -0.85508134 -0.9361231 0.53656641 -521.35638 0 1070400 -521.35638 -521.35638 -0.013430385 -0.21292866 0.064845075 0.10779243 -521.35638 0 1070500 -521.35638 -521.35638 -0.12244224 -0.20543894 -0.068639878 -0.09324789 -521.35638 0 1070600 -521.35638 -521.35638 -0.0022349208 0.040607528 0.012407921 -0.059720212 -521.35638 0 1070700 -521.35638 -521.35638 -0.00055051401 -0.0011466351 0.00019194422 -0.00069685112 -521.35638 0 1070758 -521.35638 -521.35638 0.0003078745 6.2077812e-05 0.00049120909 0.0003703366 -521.35638 0 Loop time of 1.00625 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 = -521.354244741 -521.356384986 -521.356384986 Force two-norm initial, final = 0.565147 4.98961e-07 Force max component initial, final = 0.525114 3.67021e-07 Final line search alpha, max atom move = 1 3.67021e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86214 | 0.86214 | 0.86214 | 0.0 | 85.68 Neigh | 0.025379 | 0.025379 | 0.025379 | 0.0 | 2.52 Comm | 0.028516 | 0.028516 | 0.028516 | 0.0 | 2.83 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.0891 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1070758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070758 -521.37554 -521.37554 -198.37736 -205.32118 244.05389 -633.86481 -521.37554 0 1070800 -521.37682 -521.37682 22.909637 25.585688 20.12271 23.020513 -521.37682 0 1070900 -521.3769 -521.3769 3.8914302 0.17879509 8.0995073 3.3959883 -521.3769 0 1071000 -521.3769 -521.3769 0.11154016 0.12738484 0.10847869 0.09875694 -521.3769 0 1071100 -521.3769 -521.3769 3.3575001e-07 -1.967057e-07 2.4607201e-06 -1.2567644e-06 -521.3769 0 1071200 -521.3769 -521.3769 -5.4366418e-08 -6.9034289e-08 -8.7965594e-08 -6.0993716e-09 -521.3769 0 1071213 -521.3769 -521.3769 5.4708296e-09 4.8883115e-09 2.0174754e-09 9.5067019e-09 -521.3769 0 Loop time of 0.534748 on 1 procs for 455 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 = -521.375539282 -521.376904391 -521.376904391 Force two-norm initial, final = 0.543668 2.3651e-11 Force max component initial, final = 0.473654 7.10453e-12 Final line search alpha, max atom move = 1 7.10453e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45432 | 0.45432 | 0.45432 | 0.0 | 84.96 Neigh | 0.017746 | 0.017746 | 0.017746 | 0.0 | 3.32 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 2.87 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04677 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1071213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071213 -521.39868 -521.39868 -262.43743 -549.92283 259.91979 -497.30924 -521.39868 0 1071300 -521.39933 -521.39933 5.0051577 7.1141178 8.3208725 -0.4195173 -521.39933 0 1071400 -521.39933 -521.39933 0.082852469 -0.21541091 0.20942902 0.25453929 -521.39933 0 1071500 -521.39933 -521.39933 0.00094573327 0.061850733 -0.018293951 -0.040719582 -521.39933 0 1071600 -521.39933 -521.39933 -1.0325104e-05 -1.8871333e-05 -1.2527315e-05 4.2333666e-07 -521.39933 0 1071665 -521.39933 -521.39933 -6.2706994e-08 -1.1485556e-07 -4.3346606e-08 -2.9918811e-08 -521.39933 0 Loop time of 0.557393 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.398681749 -521.399328727 -521.399328727 Force two-norm initial, final = 0.59168 1.17465e-10 Force max component initial, final = 0.410861 8.58112e-11 Final line search alpha, max atom move = 1 8.58112e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4604 | 0.4604 | 0.4604 | 0.0 | 82.60 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 5.85 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 2.98 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.09 Other | | 0.04718 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1071665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071665 -521.42248 -521.42248 -239.89969 -710.7289 214.56732 -223.53749 -521.42248 0 1071700 -521.42262 -521.42262 9.9854496 12.558307 7.589331 9.808711 -521.42262 0 1071800 -521.42264 -521.42264 -0.1838104 0.14568328 -0.35136945 -0.34574502 -521.42264 0 1071900 -521.42264 -521.42264 -0.37134235 -0.32357237 -0.071520405 -0.71893428 -521.42264 0 1072000 -521.42264 -521.42264 -1.1606022 -1.3231744 -1.0276106 -1.1310216 -521.42264 0 1072069 -521.42264 -521.42264 -4.9422154e-05 -0.00078843992 0.00033616552 0.00030400793 -521.42264 0 Loop time of 0.461735 on 1 procs for 404 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 = -521.422482359 -521.422636982 -521.422636982 Force two-norm initial, final = 0.579832 2.06073e-06 Force max component initial, final = 0.530927 5.89046e-07 Final line search alpha, max atom move = 1 5.89046e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4064 | 0.4064 | 0.4064 | 0.0 | 88.02 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.18 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 2.73 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.09 Other | | 0.0414 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1072069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072069 -521.44245 -521.44245 -117.91769 -594.3324 125.38652 115.19282 -521.44245 0 1072100 -521.44273 -521.44273 -11.27357 3.6951573 -10.857249 -26.658617 -521.44273 0 1072200 -521.44273 -521.44273 -0.01040446 -0.011933599 -10.409438 10.390159 -521.44273 0 1072300 -521.44274 -521.44274 0.0067097479 -0.067710645 0.2161513 -0.12831141 -521.44274 0 1072400 -521.44274 -521.44274 0.10642641 -0.012834876 0.11019058 0.22192352 -521.44274 0 1072500 -521.44274 -521.44274 -2.1801388e-05 -2.511694e-05 -1.8094309e-05 -2.2192915e-05 -521.44274 0 1072596 -521.44274 -521.44274 -2.5036617e-09 -6.6632983e-09 6.1428997e-09 -6.9905867e-09 -521.44274 0 Loop time of 0.652134 on 1 procs for 527 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 = -521.442448353 -521.442735465 -521.442735465 Force two-norm initial, final = 0.466643 9.65665e-12 Force max component initial, final = 0.443941 5.22119e-12 Final line search alpha, max atom move = 1 5.22119e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55964 | 0.55964 | 0.55964 | 0.0 | 85.82 Neigh | 0.014297 | 0.014297 | 0.014297 | 0.0 | 2.19 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 2.88 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05872 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1072596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072596 -521.45514 -521.45514 17.37145 -360.7033 27.680568 385.13709 -521.45514 0 1072600 -521.45571 -521.45571 -268.32056 -805.33774 582.56214 -582.18608 -521.45571 0 1072700 -521.45603 -521.45603 2.9509481 2.3418576 9.2702674 -2.7592807 -521.45603 0 1072800 -521.45604 -521.45604 2.956178 0.67581406 1.8543218 6.3383981 -521.45604 0 1072900 -521.45604 -521.45604 1.5034285 0.86127001 3.0271818 0.62183363 -521.45604 0 1073000 -521.45604 -521.45604 -0.049475426 -0.50469088 0.38712225 -0.030857653 -521.45604 0 1073095 -521.45604 -521.45604 0.0024720635 0.0025512876 0.0024955352 0.0023693676 -521.45604 0 Loop time of 0.56791 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 = -521.45513986 -521.456037702 -521.456037702 Force two-norm initial, final = 0.413938 3.99173e-06 Force max component initial, final = 0.287681 1.90607e-06 Final line search alpha, max atom move = 1 1.90607e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48948 | 0.48948 | 0.48948 | 0.0 | 86.19 Neigh | 0.01222 | 0.01222 | 0.01222 | 0.0 | 2.15 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 2.78 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04979 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1073095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073095 -521.45831 -521.45831 136.29877 -115.25393 -36.266706 560.41694 -521.45831 0 1073100 -521.45921 -521.45921 -588.33892 -1269.2774 -1112.3261 616.5868 -521.45921 0 1073200 -521.45982 -521.45982 -2.1238456 -2.3236617 -1.6407169 -2.4071583 -521.45982 0 1073300 -521.45982 -521.45982 -0.21251196 -0.22020205 -0.21307211 -0.20426172 -521.45982 0 1073400 -521.45982 -521.45982 -0.047053813 -0.042752938 -0.021961351 -0.076447149 -521.45982 0 1073500 -521.45982 -521.45982 -1.2188398e-05 -6.3421785e-05 -6.2680009e-05 8.9536599e-05 -521.45982 0 1073600 -521.45982 -521.45982 2.51838e-08 2.3396872e-08 1.1126564e-07 -5.9111111e-08 -521.45982 0 1073603 -521.45982 -521.45982 -6.45642e-09 -1.5452618e-08 -1.9192288e-08 1.5275646e-08 -521.45982 0 Loop time of 0.63544 on 1 procs for 508 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 = -521.458305003 -521.459822037 -521.459822037 Force two-norm initial, final = 0.459475 2.62138e-11 Force max component initial, final = 0.418634 1.43385e-11 Final line search alpha, max atom move = 1 1.43385e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53614 | 0.53614 | 0.53614 | 0.0 | 84.37 Neigh | 0.024439 | 0.024439 | 0.024439 | 0.0 | 3.85 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 2.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.05592 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1073603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073603 -521.44936 -521.44936 248.0099 97.434878 -46.771149 693.36598 -521.44936 0 1073700 -521.45132 -521.45132 -8.6159526 -5.5566874 -7.7032201 -12.58795 -521.45132 0 1073800 -521.45132 -521.45132 1.3979305 -0.57546979 1.6692688 3.0999924 -521.45132 0 1073900 -521.45132 -521.45132 0.97021494 0.040384895 0.78977415 2.0804858 -521.45132 0 1074000 -521.45132 -521.45132 0.079286881 0.10639202 -0.03122122 0.16268984 -521.45132 0 1074055 -521.45132 -521.45132 -0.00029310827 0.021000701 -0.0137032 -0.0081768259 -521.45132 0 Loop time of 0.557524 on 1 procs for 452 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 = -521.449360151 -521.451320518 -521.451320518 Force two-norm initial, final = 0.558073 2.06402e-05 Force max component initial, final = 0.517997 1.56913e-05 Final line search alpha, max atom move = 1 1.56913e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45524 | 0.45524 | 0.45524 | 0.0 | 81.65 Neigh | 0.038632 | 0.038632 | 0.038632 | 0.0 | 6.93 Comm | 0.0169 | 0.0169 | 0.0169 | 0.0 | 3.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.08 Other | | 0.04622 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 79 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 : 1074055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074055 -521.42709 -521.42709 348.4574 226.44461 -8.3707503 827.29835 -521.42709 0 1074100 -521.42924 -521.42924 4.3956906 -2.3117008 -78.34627 93.845043 -521.42924 0 1074200 -521.42931 -521.42931 -4.1557189 -2.5011244 -1.5520457 -8.4139867 -521.42931 0 1074300 -521.42931 -521.42931 -0.40299791 -0.44030225 -0.29688206 -0.47180942 -521.42931 0 1074400 -521.42931 -521.42931 -0.0034708555 0.026699597 0.013318928 -0.050431092 -521.42931 0 1074500 -521.42931 -521.42931 0.00026840265 -0.015156137 0.0058619768 0.010099368 -521.42931 0 1074584 -521.42931 -521.42931 -5.9029144e-06 -8.0824499e-06 3.491282e-06 -1.3117575e-05 -521.42931 0 Loop time of 0.648151 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.427093444 -521.42931418 -521.42931418 Force two-norm initial, final = 0.671424 1.23099e-08 Force max component initial, final = 0.618131 9.80035e-09 Final line search alpha, max atom move = 1 9.80035e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52791 | 0.52791 | 0.52791 | 0.0 | 81.45 Neigh | 0.046031 | 0.046031 | 0.046031 | 0.0 | 7.10 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.05409 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074584 -521.39349 -521.39349 442.59089 295.40305 64.898683 967.47093 -521.39349 0 1074600 -521.39551 -521.39551 99.065978 66.35354 57.306749 173.53765 -521.39551 0 1074700 -521.39583 -521.39583 -0.86493254 0.93561238 2.7933144 -6.3237244 -521.39583 0 1074800 -521.39583 -521.39583 0.31980392 0.27631887 0.16711494 0.51597796 -521.39583 0 1074900 -521.39583 -521.39583 0.028490335 0.025548231 0.027591858 0.032330917 -521.39583 0 1075000 -521.39583 -521.39583 1.052382e-07 1.4912618e-06 -9.0444602e-07 -2.7110121e-07 -521.39583 0 1075065 -521.39583 -521.39583 -2.4508147e-07 -2.8597275e-07 -2.1850631e-07 -2.3076534e-07 -521.39583 0 Loop time of 0.617538 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.393488912 -521.395830921 -521.395830921 Force two-norm initial, final = 0.782406 3.19883e-10 Force max component initial, final = 0.722971 2.13736e-10 Final line search alpha, max atom move = 1 2.13736e-10 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 80.20 Neigh | 0.051251 | 0.051251 | 0.051251 | 0.0 | 8.30 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.05124 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075065 -521.35351 -521.35351 527.15183 367.37769 162.39778 1051.68 -521.35351 0 1075100 -521.35567 -521.35567 -22.370837 -38.596494 109.24007 -137.75609 -521.35567 0 1075200 -521.35577 -521.35577 0.10539537 -0.019916979 0.16068853 0.17541457 -521.35577 0 1075300 -521.35577 -521.35577 0.35162613 0.1496897 0.33996154 0.56522713 -521.35577 0 1075400 -521.35577 -521.35577 0.54222157 0.28449627 0.55594306 0.78622539 -521.35577 0 1075436 -521.35577 -521.35577 0.011162897 -0.071183745 0.14747235 -0.042799909 -521.35577 0 Loop time of 0.483381 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.353505698 -521.355766273 -521.355766273 Force two-norm initial, final = 0.860739 0.000204032 Force max component initial, final = 0.786039 0.000110254 Final line search alpha, max atom move = 1 0.000110254 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39237 | 0.39237 | 0.39237 | 0.0 | 81.17 Neigh | 0.034421 | 0.034421 | 0.034421 | 0.0 | 7.12 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 3.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.04116 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1075436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075436 -521.31302 -521.31302 550.10717 422.10197 243.86401 984.35553 -521.31302 0 1075500 -521.31481 -521.31481 -1.7283035 -2.8427233 -3.1980466 0.85585931 -521.31481 0 1075600 -521.31482 -521.31482 -0.17980845 -0.17693153 -0.1583086 -0.20418521 -521.31482 0 1075700 -521.31482 -521.31482 -0.062412987 -0.054942162 -0.018461551 -0.11383525 -521.31482 0 1075800 -521.31482 -521.31482 -0.020760474 -0.019529093 -0.018774597 -0.023977732 -521.31482 0 1075900 -521.31482 -521.31482 1.9807605e-06 8.729398e-06 9.0305528e-06 -1.1817669e-05 -521.31482 0 1076000 -521.31482 -521.31482 -4.178255e-08 -3.872866e-08 -4.0509991e-08 -4.6109e-08 -521.31482 0 1076005 -521.31482 -521.31482 8.4220429e-09 -2.0211194e-09 -7.4430014e-08 1.0171726e-07 -521.31482 0 Loop time of 0.757319 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.313023832 -521.314819055 -521.314819055 Force two-norm initial, final = 0.835459 9.61191e-11 Force max component initial, final = 0.735871 7.60397e-11 Final line search alpha, max atom move = 1 7.60397e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61361 | 0.61361 | 0.61361 | 0.0 | 81.02 Neigh | 0.05498 | 0.05498 | 0.05498 | 0.0 | 7.26 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 3.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.06475 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076005 -521.27649 -521.27649 459.37205 378.80176 244.52702 754.78736 -521.27649 0 1076100 -521.27751 -521.27751 32.00466 44.172002 31.530992 20.310985 -521.27751 0 1076200 -521.27751 -521.27751 0.18059572 -0.8056758 0.71233075 0.63513222 -521.27751 0 1076300 -521.27751 -521.27751 0.21988 0.047601406 0.32224124 0.28979735 -521.27751 0 1076400 -521.27751 -521.27751 0.0083001425 0.010574557 0.0086670352 0.0056588354 -521.27751 0 1076500 -521.27751 -521.27751 -2.2956468e-07 2.3460221e-06 4.768599e-06 -7.8033152e-06 -521.27751 0 1076600 -521.27751 -521.27751 5.8128154e-09 4.6631118e-11 3.4239748e-09 1.396784e-08 -521.27751 0 1076614 -521.27751 -521.27751 -1.8203097e-08 -2.0543883e-08 -7.9724745e-09 -2.6092932e-08 -521.27751 0 Loop time of 0.737169 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276491499 -521.27751027 -521.27751027 Force two-norm initial, final = 0.66674 2.56952e-11 Force max component initial, final = 0.564372 1.95106e-11 Final line search alpha, max atom move = 1 1.95106e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61543 | 0.61543 | 0.61543 | 0.0 | 83.49 Neigh | 0.035244 | 0.035244 | 0.035244 | 0.0 | 4.78 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 2.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06399 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1076614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076614 -521.24625 -521.24625 280.46504 227.60324 139.81218 473.97969 -521.24625 0 1076700 -521.2466 -521.2466 0.20743207 3.9351055 -6.7782304 3.4654212 -521.2466 0 1076800 -521.2466 -521.2466 -1.588961 -2.1048957 -2.1395146 -0.52247258 -521.2466 0 1076900 -521.2466 -521.2466 0.040399611 -0.54041244 0.1471765 0.51443477 -521.2466 0 1077000 -521.2466 -521.2466 -0.0083241604 -0.27152312 0.3196057 -0.07305507 -521.2466 0 1077100 -521.2466 -521.2466 0.00044908272 -0.00082011901 0.00030877087 0.0018585963 -521.2466 0 1077200 -521.2466 -521.2466 0.00025117645 0.00030052333 0.00031387165 0.00013913436 -521.2466 0 1077300 -521.2466 -521.2466 2.0276201e-05 2.2905079e-05 2.0520971e-05 1.7402553e-05 -521.2466 0 1077400 -521.2466 -521.2466 3.4373221e-08 1.0876538e-07 -2.0858424e-09 -3.5598761e-09 -521.2466 0 1077401 -521.2466 -521.2466 -4.16712e-08 -3.1946137e-09 -5.9847173e-08 -6.1971813e-08 -521.2466 0 Loop time of 0.912215 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 = -521.246252802 -521.246600846 -521.246600846 Force two-norm initial, final = 0.411278 6.48279e-11 Force max component initial, final = 0.354467 4.63459e-11 Final line search alpha, max atom move = 1 4.63459e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78949 | 0.78949 | 0.78949 | 0.0 | 86.55 Neigh | 0.013958 | 0.013958 | 0.013958 | 0.0 | 1.53 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.08201 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1077401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077401 -521.22387 -521.22387 110.09241 72.958283 -17.05049 274.36943 -521.22387 0 1077500 -521.22394 -521.22394 -0.65876048 -1.0899157 -1.0598904 0.17352463 -521.22394 0 1077600 -521.22394 -521.22394 -0.054820193 -0.072678028 -0.070621745 -0.021160806 -521.22394 0 1077700 -521.22394 -521.22394 -0.11726685 0.13656759 -0.33725736 -0.15111078 -521.22394 0 1077800 -521.22394 -521.22394 0.0060575517 -0.022736423 0.008698208 0.03221087 -521.22394 0 1077900 -521.22394 -521.22394 2.9831923e-05 2.9216073e-05 3.3330613e-05 2.6949085e-05 -521.22394 0 1078000 -521.22394 -521.22394 -2.1703752e-08 1.6446933e-07 -1.6632346e-07 -6.325713e-08 -521.22394 0 1078013 -521.22394 -521.22394 -2.7846959e-08 -3.1434012e-08 -2.3930285e-08 -2.8176579e-08 -521.22394 0 Loop time of 0.687641 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223868865 -521.223938995 -521.223938995 Force two-norm initial, final = 0.214159 4.34124e-11 Force max component initial, final = 0.20521 2.35115e-11 Final line search alpha, max atom move = 1 2.35115e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58352 | 0.58352 | 0.58352 | 0.0 | 84.86 Neigh | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.56 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.88 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.08 Other | | 0.05913 | | | 8.60 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 = 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 : 1078013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078013 -521.21086 -521.21086 28.764164 30.026399 -133.87576 190.14186 -521.21086 0 1078100 -521.21096 -521.21096 0.36987475 2.1303193 0.15342602 -1.1741211 -521.21096 0 1078200 -521.21096 -521.21096 -0.14274573 -0.38545972 0.2768113 -0.31958878 -521.21096 0 1078300 -521.21096 -521.21096 -0.21421435 0.060501104 -0.30818656 -0.39495758 -521.21096 0 1078400 -521.21096 -521.21096 -0.029252909 -0.026630121 -0.032934304 -0.028194303 -521.21096 0 1078500 -521.21096 -521.21096 -0.00013780314 -0.00017195555 -0.00073597708 0.00049452321 -521.21096 0 1078600 -521.21096 -521.21096 1.0088976e-07 -7.858877e-07 1.0736662e-06 1.4890804e-08 -521.21096 0 1078677 -521.21096 -521.21096 -5.7265102e-09 -2.0509485e-09 -1.0921469e-08 -4.2071125e-09 -521.21096 0 Loop time of 0.765544 on 1 procs for 664 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 = -521.210860008 -521.210960221 -521.210960221 Force two-norm initial, final = 0.181763 1.40153e-11 Force max component initial, final = 0.142219 8.16934e-12 Final line search alpha, max atom move = 1 8.16934e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66476 | 0.66476 | 0.66476 | 0.0 | 86.84 Neigh | 0.010057 | 0.010057 | 0.010057 | 0.0 | 1.31 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 2.81 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.06834 | | | 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: 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 = 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 : 1078677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078677 -521.20758 -521.20758 30.181495 97.186374 -154.99143 148.34954 -521.20758 0 1078700 -521.20782 -521.20782 -0.8810127 -0.50595109 -0.65075075 -1.4863363 -521.20782 0 1078800 -521.20782 -521.20782 0.59551309 0.54091897 0.35984152 0.88577878 -521.20782 0 1078900 -521.20782 -521.20782 -0.12161212 0.050192099 -0.26380345 -0.15122501 -521.20782 0 1079000 -521.20782 -521.20782 0.18565771 0.21108859 0.26442983 0.081454712 -521.20782 0 1079100 -521.20782 -521.20782 0.00022293619 0.00016389547 0.0012352573 -0.00073034415 -521.20782 0 1079200 -521.20782 -521.20782 1.323427e-07 -1.1953014e-06 -2.0381841e-07 1.7961479e-06 -521.20782 0 1079300 -521.20782 -521.20782 -5.9568411e-09 -5.1116977e-08 8.4940744e-09 2.4752379e-08 -521.20782 0 1079314 -521.20782 -521.20782 1.4819863e-09 2.6839826e-09 2.260864e-09 -4.9888777e-10 -521.20782 0 Loop time of 0.737884 on 1 procs for 637 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 = -521.207581674 -521.207823446 -521.207823446 Force two-norm initial, final = 0.191575 4.14879e-12 Force max component initial, final = 0.115928 2.00746e-12 Final line search alpha, max atom move = 1 2.00746e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64257 | 0.64257 | 0.64257 | 0.0 | 87.08 Neigh | 0.0076094 | 0.0076094 | 0.0076094 | 0.0 | 1.03 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 2.78 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.06634 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1079314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079314 -521.21215 -521.21215 35.335514 156.98747 -97.737983 46.757059 -521.21215 0 1079400 -521.21261 -521.21261 -1.6607685 1.0426205 3.6134995 -9.6384256 -521.21261 0 1079500 -521.21261 -521.21261 -1.7803506 -2.5688309 -2.0410612 -0.73115967 -521.21261 0 1079600 -521.21261 -521.21261 -0.95592345 -1.400226 -0.38761554 -1.0799288 -521.21261 0 1079700 -521.21261 -521.21261 0.91904346 0.72009889 1.005626 1.0314055 -521.21261 0 1079800 -521.21261 -521.21261 -0.16939239 -0.18100773 -0.13020145 -0.19696799 -521.21261 0 1079900 -521.21261 -521.21261 0.0083728918 0.0037456705 -0.13235864 0.15373164 -521.21261 0 1080000 -521.21261 -521.21261 0.017626399 0.070817035 0.032923079 -0.050860917 -521.21261 0 1080100 -521.21261 -521.21261 0.0030310975 0.0038805875 0.0012727949 0.00393991 -521.21261 0 1080200 -521.21261 -521.21261 1.4679992e-05 1.1014723e-05 1.8185809e-05 1.4839443e-05 -521.21261 0 1080300 -521.21261 -521.21261 -4.6009832e-08 -4.6087425e-07 -8.8076985e-08 4.1092173e-07 -521.21261 0 1080388 -521.21261 -521.21261 1.1718178e-09 2.665815e-09 -4.8174379e-09 5.6670762e-09 -521.21261 0 Loop time of 1.26977 on 1 procs for 1074 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 = -521.212151672 -521.212606824 -521.212606824 Force two-norm initial, final = 0.172636 9.67258e-12 Force max component initial, final = 0.117419 4.23866e-12 Final line search alpha, max atom move = 1 4.23866e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 85.95 Neigh | 0.026098 | 0.026098 | 0.026098 | 0.0 | 2.06 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 2.85 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.09 Other | | 0.1147 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1080388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080388 -521.22118 -521.22118 -23.293219 107.52911 -26.495002 -150.91376 -521.22118 0 1080400 -521.22189 -521.22189 -252.30428 -2.737225 -405.22869 -348.94693 -521.22189 0 1080500 -521.22204 -521.22204 0.42008664 3.4949122 0.61690496 -2.8515573 -521.22204 0 1080600 -521.22205 -521.22205 1.8569025 3.2210553 2.9509666 -0.60131442 -521.22205 0 1080700 -521.22205 -521.22205 1.5858881 -0.18514558 2.5636893 2.3791207 -521.22205 0 1080800 -521.22205 -521.22205 -0.17085679 -0.18406055 -0.16996236 -0.15854746 -521.22205 0 1080900 -521.22205 -521.22205 0.49692617 0.56849732 0.5157525 0.40652869 -521.22205 0 1080906 -521.22205 -521.22205 0.17622456 0.14162441 0.15177771 0.23527155 -521.22205 0 Loop time of 0.605477 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221181606 -521.222046772 -521.222046772 Force two-norm initial, final = 0.183775 0.000250359 Force max component initial, final = 0.112872 0.00017597 Final line search alpha, max atom move = 1 0.00017597 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 84.10 Neigh | 0.025253 | 0.025253 | 0.025253 | 0.0 | 4.17 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 2.95 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.08 Other | | 0.05255 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1080906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080906 -521.23168 -521.23168 -119.97757 0.13003413 22.536969 -382.59972 -521.23168 0 1081000 -521.23316 -521.23316 -1.1409327 -1.7084604 -2.0230301 0.30869251 -521.23316 0 1081100 -521.23317 -521.23317 -0.0048296113 -0.028770905 -0.020766973 0.035049044 -521.23317 0 1081200 -521.23317 -521.23317 -0.016861781 0.0041622733 0.01571488 -0.070462496 -521.23317 0 1081300 -521.23317 -521.23317 0.011995979 0.007427743 0.037601252 -0.0090410569 -521.23317 0 1081400 -521.23317 -521.23317 0.021912259 0.02257764 0.029671282 0.013487854 -521.23317 0 1081500 -521.23317 -521.23317 0.00034703483 0.00057069691 -0.0018216435 0.0022920511 -521.23317 0 1081600 -521.23317 -521.23317 1.6141127e-05 7.9326213e-06 1.6919884e-05 2.3570877e-05 -521.23317 0 1081700 -521.23317 -521.23317 -1.180748e-08 1.4911343e-08 3.4611006e-08 -8.4944789e-08 -521.23317 0 1081786 -521.23317 -521.23317 -1.3814048e-08 3.0973673e-09 -3.1897884e-08 -1.2641628e-08 -521.23317 0 Loop time of 1.04747 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 = -521.231681756 -521.233170415 -521.233170415 Force two-norm initial, final = 0.318793 2.77476e-11 Force max component initial, final = 0.286129 2.38504e-11 Final line search alpha, max atom move = 1 2.38504e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89454 | 0.89454 | 0.89454 | 0.0 | 85.40 Neigh | 0.027523 | 0.027523 | 0.027523 | 0.0 | 2.63 Comm | 0.030263 | 0.030263 | 0.030263 | 0.0 | 2.89 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.09404 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1081786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081786 -521.24239 -521.24239 -169.32916 -20.967119 61.678255 -548.69862 -521.24239 0 1081800 -521.24391 -521.24391 -57.737192 -58.603279 -107.29869 -7.3096042 -521.24391 0 1081900 -521.24436 -521.24436 -22.691095 -13.977923 -30.789596 -23.305764 -521.24436 0 1082000 -521.24437 -521.24437 -0.55226261 -0.90505784 -0.56964743 -0.18208257 -521.24437 0 1082053 -521.24437 -521.24437 -0.0047603553 -0.027951075 -0.0082694452 0.021939455 -521.24437 0 Loop time of 0.328646 on 1 procs for 267 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.242390691 -521.244369111 -521.244369111 Force two-norm initial, final = 0.439448 4.80123e-05 Force max component initial, final = 0.410281 2.08949e-05 Final line search alpha, max atom move = 1 2.08949e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24512 | 0.24512 | 0.24512 | 0.0 | 74.59 Neigh | 0.047019 | 0.047019 | 0.047019 | 0.0 | 14.31 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.39 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.07 Other | | 0.02504 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 98 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 : 1082053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082053 -521.25302 -521.25302 -130.09017 92.667677 96.035907 -578.97409 -521.25302 0 1082100 -521.25487 -521.25487 11.619629 19.057683 6.3217301 9.4794746 -521.25487 0 1082200 -521.25493 -521.25493 -0.80047809 -2.2196416 0.40636179 -0.58815446 -521.25493 0 1082300 -521.25493 -521.25493 -1.644252 -2.322023 -2.3627916 -0.24794136 -521.25493 0 1082400 -521.25493 -521.25493 -0.4556349 -0.99573062 0.22891761 -0.6000917 -521.25493 0 1082500 -521.25493 -521.25493 -0.138047 0.026779843 -0.27477413 -0.16614672 -521.25493 0 1082600 -521.25493 -521.25493 -0.023474142 -0.072852114 -0.01610821 0.018537898 -521.25493 0 1082700 -521.25493 -521.25493 0.019220711 0.0095541127 0.018834362 0.029273658 -521.25493 0 1082800 -521.25493 -521.25493 9.7961792e-06 3.046203e-06 1.4913021e-05 1.1429314e-05 -521.25493 0 1082900 -521.25493 -521.25493 -2.0909617e-08 1.3365698e-07 -2.1690702e-07 2.0521191e-08 -521.25493 0 1082927 -521.25493 -521.25493 1.3216108e-07 4.4894543e-08 2.1066811e-07 1.4092059e-07 -521.25493 0 Loop time of 1.03018 on 1 procs for 874 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 = -521.253023803 -521.254926291 -521.254926291 Force two-norm initial, final = 0.466481 1.92951e-10 Force max component initial, final = 0.432831 1.57454e-10 Final line search alpha, max atom move = 1 1.57454e-10 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87149 | 0.87149 | 0.87149 | 0.0 | 84.60 Neigh | 0.035848 | 0.035848 | 0.035848 | 0.0 | 3.48 Comm | 0.030133 | 0.030133 | 0.030133 | 0.0 | 2.92 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.09 Other | | 0.09157 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1082927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082927 -521.26277 -521.26277 -37.386762 251.32355 113.45245 -476.93629 -521.26277 0 1083000 -521.26405 -521.26405 -67.304689 -60.216104 -114.79405 -26.903908 -521.26405 0 1083100 -521.26406 -521.26406 0.24033439 0.24309813 0.25265848 0.22524655 -521.26406 0 1083200 -521.26406 -521.26406 0.043626306 0.16781362 0.008334624 -0.045269325 -521.26406 0 1083300 -521.26406 -521.26406 0.025152639 0.45935195 0.069302081 -0.45319611 -521.26406 0 1083400 -521.26406 -521.26406 -3.7270031e-06 0.0017684148 -0.002278636 0.00049904016 -521.26406 0 1083500 -521.26406 -521.26406 -7.8929564e-06 -7.4609243e-06 -8.0442219e-06 -8.1737232e-06 -521.26406 0 1083584 -521.26406 -521.26406 -9.0892375e-09 -7.5131103e-09 -9.4668081e-09 -1.0287794e-08 -521.26406 0 Loop time of 0.754929 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.262768625 -521.264059281 -521.264059281 Force two-norm initial, final = 0.428116 1.55695e-11 Force max component initial, final = 0.356481 7.69055e-12 Final line search alpha, max atom move = 1 7.69055e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63225 | 0.63225 | 0.63225 | 0.0 | 83.75 Neigh | 0.034323 | 0.034323 | 0.034323 | 0.0 | 4.55 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 2.97 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.06511 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1083584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083584 -521.27061 -521.27061 42.705947 346.46888 102.71113 -321.06216 -521.27061 0 1083600 -521.27104 -521.27104 -28.848435 -54.275109 -40.608937 8.3387408 -521.27104 0 1083700 -521.27118 -521.27118 -8.0784877 -5.9762873 -23.286426 5.0272499 -521.27118 0 1083800 -521.27118 -521.27118 -0.96688108 -0.24080841 -2.2246631 -0.43517176 -521.27118 0 1083900 -521.27118 -521.27118 0.22558013 -0.49706506 1.0439213 0.12988417 -521.27118 0 1084000 -521.27118 -521.27118 0.0062071884 0.11195511 0.067332881 -0.16066643 -521.27118 0 1084100 -521.27118 -521.27118 -0.0037356772 -0.0013593381 -0.0049594697 -0.0048882237 -521.27118 0 1084200 -521.27118 -521.27118 -1.3517279e-05 -3.4786445e-05 -5.2109546e-05 4.6344153e-05 -521.27118 0 1084300 -521.27118 -521.27118 -7.5541068e-06 -1.9966479e-05 2.5748606e-06 -5.270702e-06 -521.27118 0 1084395 -521.27118 -521.27118 -2.2653058e-08 -6.502962e-08 3.9014944e-09 -6.8310496e-09 -521.27118 0 Loop time of 0.951125 on 1 procs for 811 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 = -521.270613241 -521.271184048 -521.271184048 Force two-norm initial, final = 0.369386 4.96881e-11 Force max component initial, final = 0.258928 4.85895e-11 Final line search alpha, max atom move = 1 4.85895e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79866 | 0.79866 | 0.79866 | 0.0 | 83.97 Neigh | 0.040255 | 0.040255 | 0.040255 | 0.0 | 4.23 Comm | 0.028037 | 0.028037 | 0.028037 | 0.0 | 2.95 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.08314 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1084395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084395 -521.27731 -521.27731 57.934044 281.55635 70.676766 -178.43098 -521.27731 0 1084400 -521.27733 -521.27733 161.24328 288.76053 151.67039 43.298922 -521.27733 0 1084500 -521.27742 -521.27742 1.3711781 1.6471218 1.4279011 1.0385112 -521.27742 0 1084600 -521.27742 -521.27742 0.21439565 0.048294488 1.4169785 -0.82208603 -521.27742 0 1084700 -521.27742 -521.27742 0.379992 0.47042959 0.5225448 0.14700161 -521.27742 0 1084800 -521.27742 -521.27742 -0.36282129 -0.43935521 -0.28839896 -0.3607097 -521.27742 0 1084900 -521.27742 -521.27742 -0.38762955 -0.22016121 -0.42565106 -0.51707637 -521.27742 0 1085000 -521.27742 -521.27742 -0.1285101 -0.22395044 -0.21859456 0.057014698 -521.27742 0 1085100 -521.27742 -521.27742 -0.09064088 -0.12046761 -0.079193348 -0.072261681 -521.27742 0 1085200 -521.27742 -521.27742 8.0536736e-06 0.00030971244 -0.00055305569 0.00026750427 -521.27742 0 1085300 -521.27742 -521.27742 -1.1013789e-08 9.8253961e-07 -1.1467054e-06 1.3112442e-07 -521.27742 0 1085343 -521.27742 -521.27742 4.9586643e-08 4.48877e-08 5.3376028e-08 5.04962e-08 -521.27742 0 Loop time of 1.13186 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.277306126 -521.277418591 -521.277418591 Force two-norm initial, final = 0.256416 6.67552e-11 Force max component initial, final = 0.2104 3.98855e-11 Final line search alpha, max atom move = 1 3.98855e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97376 | 0.97376 | 0.97376 | 0.0 | 86.03 Neigh | 0.019836 | 0.019836 | 0.019836 | 0.0 | 1.75 Comm | 0.033065 | 0.033065 | 0.033065 | 0.0 | 2.92 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.104 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 : 1085343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085343 -521.28536 -521.28536 -0.33105934 3.2702 42.023602 -46.28698 -521.28536 0 1085400 -521.2854 -521.2854 1.1849143 -0.025595414 4.7961299 -1.2157916 -521.2854 0 1085500 -521.2854 -521.2854 0.6683858 0.36104005 1.4726136 0.17150372 -521.2854 0 1085600 -521.2854 -521.2854 0.35711366 -0.075315356 0.343452 0.80320432 -521.2854 0 1085700 -521.2854 -521.2854 -0.28248571 0.42510603 -1.6962237 0.42366055 -521.2854 0 1085800 -521.2854 -521.2854 -2.2566285e-05 -0.00034853632 0.00035350428 -7.2666816e-05 -521.2854 0 1085900 -521.2854 -521.2854 4.219624e-08 4.4900219e-07 -2.3725309e-07 -8.5160386e-08 -521.2854 0 1085909 -521.2854 -521.2854 1.2863265e-07 9.5014458e-08 2.3665609e-07 5.4227395e-08 -521.2854 0 Loop time of 0.619944 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.285357726 -521.285398147 -521.285398147 Force two-norm initial, final = 0.0551809 1.99537e-10 Force max component initial, final = 0.0345884 1.76842e-10 Final line search alpha, max atom move = 1 1.76842e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5422 | 0.5422 | 0.5422 | 0.0 | 87.46 Neigh | 0.0037532 | 0.0037532 | 0.0037532 | 0.0 | 0.61 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 2.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05604 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1085909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085909 -521.29558 -521.29558 -45.50023 -315.14211 39.381046 139.26038 -521.29558 0 1086000 -521.29597 -521.29597 -6.4707538 -12.462635 -3.5323345 -3.4172922 -521.29597 0 1086100 -521.29597 -521.29597 -1.1915804 -3.2887498 -0.56897008 0.2829787 -521.29597 0 1086200 -521.29597 -521.29597 -1.695348 -0.37713469 -1.0029221 -3.7059873 -521.29597 0 1086300 -521.29597 -521.29597 0.086852294 -0.33880231 0.40290513 0.19645407 -521.29597 0 1086400 -521.29597 -521.29597 0.39442426 0.44947733 0.49059134 0.24320411 -521.29597 0 1086500 -521.29597 -521.29597 0.055097599 0.021637232 0.11215067 0.031504891 -521.29597 0 1086550 -521.29597 -521.29597 0.0085719543 0.01308542 0.0082384922 0.0043919508 -521.29597 0 Loop time of 0.768875 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 = -521.295576433 -521.295974693 -521.295974693 Force two-norm initial, final = 0.271485 4.04333e-05 Force max component initial, final = 0.235495 9.77963e-06 Final line search alpha, max atom move = 1 9.77963e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65175 | 0.65175 | 0.65175 | 0.0 | 84.77 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.18 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.06935 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1086550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086550 -521.30497 -521.30497 35.53926 -369.3193 59.486213 416.45086 -521.30497 0 1086600 -521.30623 -521.30623 68.216344 80.501572 9.4985343 114.64893 -521.30623 0 1086700 -521.30626 -521.30626 0.74189462 1.5785711 2.4909987 -1.843886 -521.30626 0 1086800 -521.30626 -521.30626 0.16134196 0.37573908 -0.014044005 0.1223308 -521.30626 0 1086900 -521.30626 -521.30626 -0.16501305 0.48677199 0.26956546 -1.2513766 -521.30626 0 1087000 -521.30626 -521.30626 8.9459702e-06 -6.1380157e-05 -0.00054425259 0.00063247066 -521.30626 0 1087100 -521.30626 -521.30626 -7.4402413e-07 -1.1621103e-06 1.9395216e-06 -3.0094837e-06 -521.30626 0 1087128 -521.30626 -521.30626 6.0467072e-08 7.5827979e-08 5.2275101e-08 5.3298135e-08 -521.30626 0 Loop time of 0.677625 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 = -521.304967644 -521.306258248 -521.306258248 Force two-norm initial, final = 0.441983 1.00988e-10 Force max component initial, final = 0.311212 5.66791e-11 Final line search alpha, max atom move = 1 5.66791e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57133 | 0.57133 | 0.57133 | 0.0 | 84.31 Neigh | 0.025076 | 0.025076 | 0.025076 | 0.0 | 3.70 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 2.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.06044 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1087128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087128 -521.30877 -521.30877 198.48094 -180.75191 75.223192 700.97154 -521.30877 0 1087200 -521.31126 -521.31126 2.6683594 -5.568394 9.4164934 4.1569786 -521.31126 0 1087300 -521.31129 -521.31129 -1.2072993 -1.1041655 -1.4892942 -1.0284383 -521.31129 0 1087400 -521.31129 -521.31129 -0.37858952 -0.36622387 -0.85857191 0.089027236 -521.31129 0 1087500 -521.31129 -521.31129 -0.59193334 -0.47401578 -0.72256546 -0.57921878 -521.31129 0 1087600 -521.31129 -521.31129 -0.35220687 -0.28427974 -0.38403078 -0.38831008 -521.31129 0 1087700 -521.31129 -521.31129 0.41401619 0.23462443 0.49642508 0.51099904 -521.31129 0 1087800 -521.31129 -521.31129 -0.18422477 -0.06578848 -0.33084852 -0.15603731 -521.31129 0 1087865 -521.31129 -521.31129 -0.0066230204 -0.12090992 0.073991342 0.027049512 -521.31129 0 Loop time of 0.879502 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.308769082 -521.311292864 -521.311292864 Force two-norm initial, final = 0.580254 0.000108021 Force max component initial, final = 0.523882 9.03883e-05 Final line search alpha, max atom move = 1 9.03883e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74737 | 0.74737 | 0.74737 | 0.0 | 84.98 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.95 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 2.91 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07962 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1087865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087865 -521.3048 -521.3048 301.01162 -29.727902 69.463603 863.29917 -521.3048 0 1087900 -521.30806 -521.30806 -29.212369 -151.1475 4.6367342 58.873655 -521.30806 0 1088000 -521.30821 -521.30821 2.842029 2.3105741 2.2803319 3.935181 -521.30821 0 1088100 -521.30821 -521.30821 -2.1828202 -1.4391691 -2.1051791 -3.0041123 -521.30821 0 1088200 -521.30821 -521.30821 -0.22643516 -0.016729628 -0.53162833 -0.13094752 -521.30821 0 1088300 -521.30821 -521.30821 0.30720214 0.24190608 0.31785714 0.36184319 -521.30821 0 1088400 -521.30821 -521.30821 0.030382515 0.058540564 0.014733552 0.01787343 -521.30821 0 1088500 -521.30821 -521.30821 0.041468811 0.021290259 0.076991627 0.026124547 -521.30821 0 1088600 -521.30821 -521.30821 0.00017884152 0.0010875231 -0.00052568767 -2.5310825e-05 -521.30821 0 1088700 -521.30821 -521.30821 -1.2653873e-06 -3.7023524e-06 -4.3436505e-06 4.249841e-06 -521.30821 0 1088800 -521.30821 -521.30821 2.7146028e-07 4.8444836e-07 1.8425449e-07 1.4567799e-07 -521.30821 0 1088889 -521.30821 -521.30821 4.6524894e-08 -3.1296141e-09 2.6472374e-08 1.1623192e-07 -521.30821 0 Loop time of 1.20576 on 1 procs for 1024 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 = -521.304799526 -521.30821234 -521.30821234 Force two-norm initial, final = 0.69065 9.05692e-11 Force max component initial, final = 0.6453 8.68732e-11 Final line search alpha, max atom move = 1 8.68732e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 84.80 Neigh | 0.038167 | 0.038167 | 0.038167 | 0.0 | 3.17 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 2.92 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.09 Other | | 0.1085 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1088889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088889 -521.29394 -521.29394 260.43079 -105.17276 38.401723 848.06341 -521.29394 0 1088900 -521.29687 -521.29687 -555.25687 -939.9053 -665.19661 -60.668711 -521.29687 0 1089000 -521.29735 -521.29735 19.170973 14.032995 14.370888 29.109036 -521.29735 0 1089100 -521.29736 -521.29736 -6.4729444 -6.7940906 -6.809579 -5.8151638 -521.29736 0 1089200 -521.29736 -521.29736 -0.010146814 0.013542146 0.033392952 -0.07737554 -521.29736 0 1089300 -521.29736 -521.29736 -2.5422379e-06 -2.490023e-06 -2.6116451e-06 -2.5250457e-06 -521.29736 0 1089400 -521.29736 -521.29736 2.2211565e-08 2.7990829e-08 1.4689985e-08 2.395388e-08 -521.29736 0 1089416 -521.29736 -521.29736 4.9885231e-10 9.8818722e-10 5.9971719e-09 -5.4888022e-09 -521.29736 0 Loop time of 0.696663 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.293941339 -521.297364151 -521.297364151 Force two-norm initial, final = 0.685003 8.66495e-12 Force max component initial, final = 0.63403 4.48442e-12 Final line search alpha, max atom move = 1 4.48442e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54204 | 0.54204 | 0.54204 | 0.0 | 77.81 Neigh | 0.073174 | 0.073174 | 0.073174 | 0.0 | 10.50 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 3.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05809 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 132 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 : 1089416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089416 -521.32404 -521.32404 -292.53617 -320.3635 35.165432 -592.41044 -521.32404 0 1089500 -521.32512 -521.32512 -6.3549549 -0.75852185 -5.8087908 -12.497552 -521.32512 0 1089600 -521.32513 -521.32513 3.009421 -0.61585083 5.2334256 4.4106883 -521.32513 0 1089700 -521.32513 -521.32513 2.4581415 -0.75158581 6.1370645 1.9889458 -521.32513 0 1089800 -521.32513 -521.32513 -0.24692852 -0.23878927 -0.28294873 -0.21904756 -521.32513 0 1089900 -521.32513 -521.32513 -0.05677729 -0.13803254 0.063564842 -0.095864168 -521.32513 0 1090000 -521.32513 -521.32513 -0.0052238046 0.060481009 0.0040650001 -0.080217423 -521.32513 0 1090100 -521.32513 -521.32513 0.021243864 0.061681805 -0.083874815 0.085924602 -521.32513 0 1090200 -521.32513 -521.32513 -0.001068368 0.000153316 -0.0016071873 -0.0017512326 -521.32513 0 1090300 -521.32513 -521.32513 -1.0108465e-08 1.011102e-08 -6.5650326e-08 2.5213912e-08 -521.32513 0 1090340 -521.32513 -521.32513 2.5558482e-09 -7.6859927e-09 2.1952363e-08 -6.5988257e-09 -521.32513 0 Loop time of 1.11452 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.324044572 -521.325129876 -521.325129876 Force two-norm initial, final = 0.519096 1.86884e-11 Force max component initial, final = 0.442975 1.64115e-11 Final line search alpha, max atom move = 1 1.64115e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9428 | 0.9428 | 0.9428 | 0.0 | 84.59 Neigh | 0.037584 | 0.037584 | 0.037584 | 0.0 | 3.37 Comm | 0.0328 | 0.0328 | 0.0328 | 0.0 | 2.94 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.09 Other | | 0.1002 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1090340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090340 -521.3091 -521.3091 118.79404 -286.62817 3.3115656 639.69871 -521.3091 0 1090400 -521.3116 -521.3116 9.745399 11.758234 11.47008 6.0078828 -521.3116 0 1090500 -521.31162 -521.31162 -0.51070751 -0.043937899 -1.2205534 -0.26763119 -521.31162 0 1090600 -521.31162 -521.31162 -0.046396379 0.079082558 -0.36817421 0.14990252 -521.31162 0 1090700 -521.31162 -521.31162 0.043444081 0.058411247 -0.06665638 0.13857737 -521.31162 0 1090800 -521.31162 -521.31162 0.19595646 0.19148485 0.20396844 0.19241609 -521.31162 0 1090900 -521.31162 -521.31162 0.0012207324 0.0037997301 -0.0059806117 0.0058430788 -521.31162 0 1090954 -521.31162 -521.31162 0.004094705 0.0016411757 0.009791355 0.00085158427 -521.31162 0 Loop time of 0.732489 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.309097135 -521.311621994 -521.311621994 Force two-norm initial, final = 0.568218 1.55096e-05 Force max component initial, final = 0.478269 7.32129e-06 Final line search alpha, max atom move = 1 7.32129e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61427 | 0.61427 | 0.61427 | 0.0 | 83.86 Neigh | 0.030167 | 0.030167 | 0.030167 | 0.0 | 4.12 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06551 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 1090954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090954 -521.29028 -521.29028 92.458605 -262.72563 6.9189804 533.18246 -521.29028 0 1091000 -521.29235 -521.29235 0.42515831 35.001421 -4.2950607 -29.430885 -521.29235 0 1091100 -521.29237 -521.29237 -0.48910044 -0.16750579 -0.68589214 -0.6139034 -521.29237 0 1091200 -521.29237 -521.29237 0.096718688 0.14002266 0.075600787 0.074532614 -521.29237 0 1091300 -521.29237 -521.29237 -1.731038e-06 -0.00021956851 -0.00011482939 0.00032920479 -521.29237 0 1091400 -521.29237 -521.29237 1.5678279e-07 1.3089998e-07 1.5430542e-07 1.8514298e-07 -521.29237 0 1091416 -521.29237 -521.29237 -1.9424212e-08 -1.8694581e-08 -1.9200217e-08 -2.0377836e-08 -521.29237 0 Loop time of 0.566052 on 1 procs for 462 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 = -521.290275594 -521.292371519 -521.292371519 Force two-norm initial, final = 0.489971 3.10709e-11 Force max component initial, final = 0.398679 1.5236e-11 Final line search alpha, max atom move = 1 1.5236e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46342 | 0.46342 | 0.46342 | 0.0 | 81.87 Neigh | 0.036207 | 0.036207 | 0.036207 | 0.0 | 6.40 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.01 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04875 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1091416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091416 -521.26534 -521.26534 125.18293 -145.20305 25.398627 495.35322 -521.26534 0 1091500 -521.26708 -521.26708 -5.0205141 -5.1907507 -5.2602857 -4.6105058 -521.26708 0 1091600 -521.26708 -521.26708 0.07851961 -0.039155499 -0.12592745 0.40064178 -521.26708 0 1091700 -521.26708 -521.26708 0.11125553 0.01913242 -0.023704956 0.33833913 -521.26708 0 1091800 -521.26708 -521.26708 0.043791292 0.047889423 0.04522241 0.038262042 -521.26708 0 1091900 -521.26708 -521.26708 0.00016800987 0.00075992647 0.00033886024 -0.00059475712 -521.26708 0 1092000 -521.26708 -521.26708 4.4029351e-07 -5.6838414e-06 3.8604946e-06 3.1442274e-06 -521.26708 0 1092100 -521.26708 -521.26708 -3.8598421e-06 -1.8486197e-06 -5.7665385e-06 -3.9643683e-06 -521.26708 0 1092172 -521.26708 -521.26708 4.7836978e-08 5.3063797e-08 6.2417622e-08 2.8029513e-08 -521.26708 0 Loop time of 0.888218 on 1 procs for 756 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 = -521.265335708 -521.267082144 -521.267082144 Force two-norm initial, final = 0.43065 6.63443e-11 Force max component initial, final = 0.370429 4.6681e-11 Final line search alpha, max atom move = 1 4.6681e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75094 | 0.75094 | 0.75094 | 0.0 | 84.54 Neigh | 0.032394 | 0.032394 | 0.032394 | 0.0 | 3.65 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 2.92 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07799 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1092172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092172 -521.23453 -521.23453 173.83933 -52.723786 38.141733 536.10004 -521.23453 0 1092200 -521.23592 -521.23592 -151.91083 -216.01026 -36.17581 -203.54641 -521.23592 0 1092300 -521.23597 -521.23597 -8.4797266 -1.4385014 -12.461338 -11.539341 -521.23597 0 1092400 -521.23597 -521.23597 0.068957546 0.097195244 0.088980188 0.020697207 -521.23597 0 1092500 -521.23597 -521.23597 -0.00050992512 -0.00034934974 -0.00052756526 -0.00065286035 -521.23597 0 1092600 -521.23597 -521.23597 2.7737357e-06 -8.1815878e-07 5.7306061e-06 3.4087596e-06 -521.23597 0 1092700 -521.23597 -521.23597 -3.281625e-08 5.4712009e-08 -1.07232e-07 -4.5928761e-08 -521.23597 0 1092752 -521.23597 -521.23597 1.4462571e-08 1.2156191e-08 1.4533623e-08 1.6697899e-08 -521.23597 0 Loop time of 0.720194 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.23452692 -521.23597109 -521.23597109 Force two-norm initial, final = 0.437338 2.28694e-11 Force max component initial, final = 0.400941 1.24875e-11 Final line search alpha, max atom move = 1 1.24875e-11 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60451 | 0.60451 | 0.60451 | 0.0 | 83.94 Neigh | 0.028967 | 0.028967 | 0.028967 | 0.0 | 4.02 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 2.93 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.06478 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1092752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092752 -521.20019 -521.20019 205.24263 -25.240557 35.232585 605.73586 -521.20019 0 1092800 -521.2013 -521.2013 9.9390197 9.4492708 9.0215641 11.346224 -521.2013 0 1092900 -521.20133 -521.20133 -1.3594275 -2.0662011 -2.3878123 0.37573105 -521.20133 0 1093000 -521.20133 -521.20133 -0.39033689 -0.70604673 -0.64746122 0.18249728 -521.20133 0 1093100 -521.20133 -521.20133 -1.1790651 -1.2079347 -0.13421342 -2.1950472 -521.20133 0 1093200 -521.20133 -521.20133 0.0083671748 0.0038367849 0.0029773966 0.018287343 -521.20133 0 1093300 -521.20133 -521.20133 0.003570485 0.0036179993 0.0033802257 0.0037132299 -521.20133 0 1093400 -521.20133 -521.20133 2.6176747e-06 5.1999874e-05 2.1914307e-05 -6.6061157e-05 -521.20133 0 1093500 -521.20133 -521.20133 3.0708036e-07 1.3658932e-06 3.7095523e-07 -8.1560736e-07 -521.20133 0 1093535 -521.20133 -521.20133 -4.2013162e-09 -3.7170895e-08 -1.5808798e-08 4.0375744e-08 -521.20133 0 Loop time of 0.923452 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.200191679 -521.201328553 -521.201328553 Force two-norm initial, final = 0.474886 4.32731e-11 Force max component initial, final = 0.45307 3.01981e-11 Final line search alpha, max atom move = 1 3.01981e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78223 | 0.78223 | 0.78223 | 0.0 | 84.71 Neigh | 0.032724 | 0.032724 | 0.032724 | 0.0 | 3.54 Comm | 0.0267 | 0.0267 | 0.0267 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.09 Other | | 0.08084 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1093535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093535 -521.16664 -521.16664 230.53715 8.415714 33.063542 650.13219 -521.16664 0 1093600 -521.16748 -521.16748 23.144913 29.191882 31.037409 9.2054477 -521.16748 0 1093700 -521.16749 -521.16749 -0.069409521 -0.14063944 -0.074954188 0.007365062 -521.16749 0 1093800 -521.16749 -521.16749 -0.0046332036 0.0056183212 -0.0089179669 -0.010599965 -521.16749 0 1093900 -521.16749 -521.16749 -5.2484844e-05 -0.00010527035 -3.1930734e-05 -2.0253446e-05 -521.16749 0 1094000 -521.16749 -521.16749 1.4944512e-08 3.5171491e-08 3.1883474e-08 -2.2221428e-08 -521.16749 0 1094100 -521.16749 -521.16749 1.131922e-09 1.5395976e-08 -4.5979551e-09 -7.4022547e-09 -521.16749 0 1094101 -521.16749 -521.16749 2.4338787e-08 1.7644208e-08 2.8292935e-08 2.7079218e-08 -521.16749 0 Loop time of 0.684377 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.166643349 -521.167485559 -521.167485559 Force two-norm initial, final = 0.498617 3.23942e-11 Force max component initial, final = 0.486333 2.11679e-11 Final line search alpha, max atom move = 1 2.11679e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56384 | 0.56384 | 0.56384 | 0.0 | 82.39 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 5.94 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 3.00 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05862 | | | 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: 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 = 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 : 1094101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094101 -521.13929 -521.13929 277.20134 128.6351 44.173211 658.79572 -521.13929 0 1094200 -521.1399 -521.1399 4.273053 4.5124197 2.637472 5.6692673 -521.1399 0 1094300 -521.1399 -521.1399 0.037517046 -0.4241196 0.092570783 0.44409996 -521.1399 0 1094400 -521.1399 -521.1399 -4.7272116e-06 -3.6965448e-05 -2.0131562e-05 4.2915374e-05 -521.1399 0 1094433 -521.1399 -521.1399 -3.7681067e-07 4.3391761e-07 -3.5781631e-07 -1.2065333e-06 -521.1399 0 Loop time of 0.430673 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 = -521.139290779 -521.139898691 -521.139898691 Force two-norm initial, final = 0.509441 1.11864e-09 Force max component initial, final = 0.492872 9.02615e-10 Final line search alpha, max atom move = 1 9.02615e-10 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34731 | 0.34731 | 0.34731 | 0.0 | 80.64 Neigh | 0.033031 | 0.033031 | 0.033031 | 0.0 | 7.67 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.09 Other | | 0.03657 | | | 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: 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 = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094433 -521.12309 -521.12309 342.40522 332.08324 55.937626 639.19479 -521.12309 0 1094500 -521.12352 -521.12352 -11.891808 -14.130261 -25.166516 3.6213536 -521.12352 0 1094600 -521.12353 -521.12353 -1.6783926 -1.4510505 -0.11728366 -3.4668435 -521.12353 0 1094700 -521.12353 -521.12353 -0.37671719 -0.50227101 -0.30428403 -0.32359654 -521.12353 0 1094800 -521.12353 -521.12353 -0.0076069612 0.0084019315 -0.010377146 -0.02084567 -521.12353 0 1094900 -521.12353 -521.12353 0.012879582 0.025912179 0.016015098 -0.0032885303 -521.12353 0 1095000 -521.12353 -521.12353 0.019115584 0.043767689 -0.049342923 0.062921987 -521.12353 0 1095100 -521.12353 -521.12353 0.0085541212 0.0063611255 0.0070654045 0.012235834 -521.12353 0 1095200 -521.12353 -521.12353 -0.00022944865 1.938998e-05 -0.00035674096 -0.00035099497 -521.12353 0 1095300 -521.12353 -521.12353 2.8139601e-08 -1.5200234e-05 2.5605579e-05 -1.0320927e-05 -521.12353 0 1095400 -521.12353 -521.12353 2.2529042e-08 3.8106865e-09 3.6402031e-08 2.737441e-08 -521.12353 0 1095407 -521.12353 -521.12353 3.3178343e-09 -7.7940676e-10 6.7580636e-09 3.9748461e-09 -521.12353 0 Loop time of 1.10685 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 = -521.123085357 -521.123525242 -521.123525242 Force two-norm initial, final = 0.543679 7.76949e-12 Force max component initial, final = 0.478266 5.05762e-12 Final line search alpha, max atom move = 1 5.05762e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95297 | 0.95297 | 0.95297 | 0.0 | 86.10 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 2.03 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 2.85 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.09 Other | | 0.09862 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1095407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095407 -521.1201 -521.1201 364.288 500.71657 41.835946 550.31148 -521.1201 0 1095500 -521.12038 -521.12038 -0.4351548 3.1835229 8.9099108 -13.398898 -521.12038 0 1095600 -521.12038 -521.12038 0.0046058265 0.0050112537 0.011931058 -0.0031248321 -521.12038 0 1095700 -521.12038 -521.12038 0.00039945836 -0.00078898198 0.0023863335 -0.00039897647 -521.12038 0 1095777 -521.12038 -521.12038 -4.6860252e-05 -0.0039951954 0.0022125041 0.0016421105 -521.12038 0 Loop time of 0.443938 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.120103001 -521.120380388 -521.120380388 Force two-norm initial, final = 0.559434 3.63916e-06 Force max component initial, final = 0.411814 2.98979e-06 Final line search alpha, max atom move = 1 2.98979e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35685 | 0.35685 | 0.35685 | 0.0 | 80.38 Neigh | 0.036213 | 0.036213 | 0.036213 | 0.0 | 8.16 Comm | 0.013787 | 0.013787 | 0.013787 | 0.0 | 3.11 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.03663 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1095777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095777 -521.12811 -521.12811 273.63633 503.45271 -10.551036 328.00731 -521.12811 0 1095800 -521.12827 -521.12827 -6.2191019 -15.103462 15.467843 -19.021686 -521.12827 0 1095900 -521.12828 -521.12828 2.1015489 1.0174093 -0.54364826 5.8308856 -521.12828 0 1096000 -521.12828 -521.12828 -0.0094966222 -0.49486044 0.11458286 0.35178772 -521.12828 0 1096100 -521.12828 -521.12828 -0.00024547992 -0.0003437521 -0.00043408939 4.1401738e-05 -521.12828 0 1096200 -521.12828 -521.12828 -1.0385773e-07 -2.052674e-07 1.7299699e-07 -2.7930278e-07 -521.12828 0 1096289 -521.12828 -521.12828 6.7845245e-09 1.2698184e-08 7.5670945e-09 8.8294542e-11 -521.12828 0 Loop time of 0.604325 on 1 procs for 512 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 = -521.128112866 -521.128280626 -521.128280626 Force two-norm initial, final = 0.452806 1.30435e-11 Force max component initial, final = 0.376794 9.50321e-12 Final line search alpha, max atom move = 1 9.50321e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 85.49 Neigh | 0.01513 | 0.01513 | 0.01513 | 0.0 | 2.50 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 2.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05444 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1096289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096289 -521.14234 -521.14234 72.57953 332.45321 -92.267296 -22.447324 -521.14234 0 1096300 -521.14268 -521.14268 20.335723 48.169562 1.2699364 11.567671 -521.14268 0 1096400 -521.14274 -521.14274 -2.0168286 -1.8860142 -1.619994 -2.5444774 -521.14274 0 1096500 -521.14275 -521.14275 -0.53091972 -1.6295959 0.51205916 -0.47522238 -521.14275 0 1096600 -521.14275 -521.14275 -0.90535333 0.042531941 -1.2486412 -1.5099508 -521.14275 0 1096700 -521.14275 -521.14275 -0.0049602222 -0.0018619742 -0.0089528596 -0.0040658327 -521.14275 0 1096800 -521.14275 -521.14275 3.7001276e-05 5.2106573e-06 8.9002059e-05 1.6791112e-05 -521.14275 0 1096900 -521.14275 -521.14275 3.7636571e-07 9.9166376e-08 9.9511061e-07 3.4820161e-08 -521.14275 0 1096939 -521.14275 -521.14275 7.7364209e-08 6.7162678e-08 5.7997532e-08 1.0693242e-07 -521.14275 0 Loop time of 0.775217 on 1 procs for 650 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.142341725 -521.142745807 -521.142745807 Force two-norm initial, final = 0.27312 1.04592e-10 Force max component initial, final = 0.248832 8.00382e-11 Final line search alpha, max atom move = 1 8.00382e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6616 | 0.6616 | 0.6616 | 0.0 | 85.34 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 2.66 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06953 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1096939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096939 -521.15923 -521.15923 -160.19031 114.67119 -177.01202 -418.2301 -521.15923 0 1097000 -521.16042 -521.16042 30.159522 110.80166 2.2643781 -22.587471 -521.16042 0 1097100 -521.16046 -521.16046 -0.28849008 -0.3892636 -0.37224308 -0.10396356 -521.16046 0 1097200 -521.16046 -521.16046 0.12383526 0.12929041 0.10267652 0.13953884 -521.16046 0 1097300 -521.16046 -521.16046 -0.001649815 -0.012250659 -0.0011857471 0.0084869607 -521.16046 0 1097400 -521.16046 -521.16046 0.00035351578 -0.00019558194 0.00028792623 0.00096820304 -521.16046 0 1097500 -521.16046 -521.16046 2.7061955e-07 4.343678e-07 4.3624082e-07 -5.8749953e-08 -521.16046 0 1097600 -521.16046 -521.16046 2.8887269e-08 -2.4220346e-08 7.0921007e-08 3.9961147e-08 -521.16046 0 1097607 -521.16046 -521.16046 5.161815e-09 1.2265501e-09 7.4543301e-09 6.8045648e-09 -521.16046 0 Loop time of 0.824723 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 = -521.159233242 -521.160462963 -521.160462963 Force two-norm initial, final = 0.374622 1.25166e-11 Force max component initial, final = 0.313026 5.57862e-12 Final line search alpha, max atom move = 1 5.57862e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66891 | 0.66891 | 0.66891 | 0.0 | 81.11 Neigh | 0.059592 | 0.059592 | 0.059592 | 0.0 | 7.23 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 3.08 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.07001 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097607 -521.17871 -521.17871 -325.06683 5.8870636 -226.62386 -754.4637 -521.17871 0 1097700 -521.18109 -521.18109 -6.1870726 -7.1847729 -3.1579986 -8.2184464 -521.18109 0 1097800 -521.18112 -521.18112 7.110273 13.405213 -1.4792164 9.404822 -521.18112 0 1097900 -521.18112 -521.18112 -0.54612759 -0.1243665 -1.2979085 -0.21610779 -521.18112 0 1098000 -521.18112 -521.18112 1.3097236 2.3302561 0.50016272 1.0987521 -521.18112 0 1098100 -521.18112 -521.18112 -0.0025738865 0.00398578 -0.0033264773 -0.0083809621 -521.18112 0 1098200 -521.18112 -521.18112 -4.2016358e-07 1.1190368e-05 -1.8634012e-05 6.1831539e-06 -521.18112 0 1098300 -521.18112 -521.18112 -2.6215674e-08 2.1010526e-08 2.8903241e-08 -1.2856079e-07 -521.18112 0 1098346 -521.18112 -521.18112 -4.8051195e-08 -3.6770722e-08 -2.2672961e-08 -8.4709904e-08 -521.18112 0 Loop time of 0.875849 on 1 procs for 739 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 = -521.178707115 -521.181124738 -521.181124738 Force two-norm initial, final = 0.613914 7.28706e-11 Force max component initial, final = 0.564604 6.33962e-11 Final line search alpha, max atom move = 1 6.33962e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72507 | 0.72507 | 0.72507 | 0.0 | 82.78 Neigh | 0.049013 | 0.049013 | 0.049013 | 0.0 | 5.60 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 2.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.09 Other | | 0.07489 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1098346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098346 -521.20284 -521.20284 -381.59017 32.269801 -219.25935 -957.78096 -521.20284 0 1098400 -521.20615 -521.20615 35.137459 -43.143815 130.77684 17.77935 -521.20615 0 1098500 -521.20625 -521.20625 1.7259758 3.4730302 3.3063806 -1.6014835 -521.20625 0 1098600 -521.20625 -521.20625 0.21661832 0.42728569 0.049039813 0.17352945 -521.20625 0 1098700 -521.20625 -521.20625 -0.19770738 -0.9866598 0.50654164 -0.11300399 -521.20625 0 1098800 -521.20625 -521.20625 -0.015365 -0.029459845 0.031340339 -0.047975492 -521.20625 0 1098875 -521.20625 -521.20625 -0.0002291364 -0.0032900225 0.0030714977 -0.00046888438 -521.20625 0 Loop time of 0.681755 on 1 procs for 529 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 = -521.202837465 -521.206254181 -521.206254181 Force two-norm initial, final = 0.761859 5.27293e-06 Force max component initial, final = 0.716597 2.46068e-06 Final line search alpha, max atom move = 1 2.46068e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55534 | 0.55534 | 0.55534 | 0.0 | 81.46 Neigh | 0.046365 | 0.046365 | 0.046365 | 0.0 | 6.80 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 3.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.0586 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1098875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098875 -521.23237 -521.23237 -360.13233 87.192896 -158.87742 -1008.7125 -521.23237 0 1098900 -521.23573 -521.23573 -144.71677 -288.86832 -224.19019 78.90822 -521.23573 0 1099000 -521.23622 -521.23622 -0.16119365 -1.764167 2.0370363 -0.75645028 -521.23622 0 1099100 -521.23622 -521.23622 -1.1366658 -1.8831204 0.08432442 -1.6112014 -521.23622 0 1099200 -521.23622 -521.23622 -0.23961997 -0.063970193 -0.37363842 -0.2812513 -521.23622 0 1099300 -521.23622 -521.23622 -0.16831104 0.022674503 -0.046719859 -0.48088776 -521.23622 0 1099400 -521.23622 -521.23622 -0.012242125 -0.049457441 0.18655799 -0.17382692 -521.23622 0 1099500 -521.23622 -521.23622 0.23435935 0.15400119 0.22771537 0.32136148 -521.23622 0 1099600 -521.23622 -521.23622 0.00079729981 -0.0047675039 -0.020444614 0.027604017 -521.23622 0 1099700 -521.23622 -521.23622 0.00013322406 -0.00063676262 0.00078801094 0.00024842384 -521.23622 0 1099800 -521.23622 -521.23622 -9.6214295e-06 -9.7503158e-05 6.2577764e-05 6.0611052e-06 -521.23622 0 1099900 -521.23622 -521.23622 -1.3775197e-05 -1.2954367e-05 -1.2741607e-05 -1.5629616e-05 -521.23622 0 1100000 -521.23622 -521.23622 7.3517076e-08 -8.7071679e-08 1.8544664e-07 1.2217626e-07 -521.23622 0 1100056 -521.23622 -521.23622 5.4590533e-09 4.3167105e-09 1.125847e-08 8.0197995e-10 -521.23622 0 Loop time of 1.36389 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.2323705 -521.236223997 -521.236223997 Force two-norm initial, final = 0.79581 9.9448e-12 Force max component initial, final = 0.754503 8.41887e-12 Final line search alpha, max atom move = 1 8.41887e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 84.84 Neigh | 0.047242 | 0.047242 | 0.047242 | 0.0 | 3.46 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 2.90 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.09 Other | | 0.1185 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1100056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100056 -521.26466 -521.26466 -304.45506 85.296729 -64.548975 -934.11295 -521.26466 0 1100100 -521.26817 -521.26817 46.323525 -80.72078 154.67681 65.014546 -521.26817 0 1100200 -521.26836 -521.26836 15.169395 17.551462 11.462357 16.494367 -521.26836 0 1100300 -521.26836 -521.26836 0.039380261 0.089347722 -0.21886807 0.24766113 -521.26836 0 1100400 -521.26836 -521.26836 -0.021007579 0.029330239 -0.098501327 0.0061483498 -521.26836 0 1100411 -521.26836 -521.26836 0.0044022048 0.0068855971 -0.0018348512 0.0081558686 -521.26836 0 Loop time of 0.442713 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.26466027 -521.268358268 -521.268358268 Force two-norm initial, final = 0.735635 1.95166e-05 Force max component initial, final = 0.698521 6.09967e-06 Final line search alpha, max atom move = 1 6.09967e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3416 | 0.3416 | 0.3416 | 0.0 | 77.16 Neigh | 0.052038 | 0.052038 | 0.052038 | 0.0 | 11.75 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 3.24 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.03427 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100411 -521.29476 -521.29476 -224.56299 68.790244 45.095335 -787.57455 -521.29476 0 1100500 -521.29783 -521.29783 30.247029 18.667861 33.285868 38.787358 -521.29783 0 1100600 -521.29783 -521.29783 -0.70950816 -0.35016104 -0.48687511 -1.2914883 -521.29783 0 1100700 -521.29783 -521.29783 -0.52884982 -0.6641307 -0.70724537 -0.21517341 -521.29783 0 1100800 -521.29783 -521.29783 0.011889969 -0.00106922 0.019575295 0.017163833 -521.29783 0 1100900 -521.29783 -521.29783 7.016111e-05 9.6250921e-05 4.6344702e-05 6.7887708e-05 -521.29783 0 1101000 -521.29783 -521.29783 -1.764694e-08 -5.4859472e-09 -1.712182e-08 -3.0333051e-08 -521.29783 0 1101059 -521.29783 -521.29783 6.2473922e-09 5.7737108e-09 -6.6013107e-10 1.3628597e-08 -521.29783 0 Loop time of 0.785089 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.294759072 -521.29783449 -521.29783449 Force two-norm initial, final = 0.625801 1.34909e-11 Force max component initial, final = 0.588804 1.01902e-11 Final line search alpha, max atom move = 1 1.01902e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65094 | 0.65094 | 0.65094 | 0.0 | 82.91 Neigh | 0.043547 | 0.043547 | 0.043547 | 0.0 | 5.55 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.06661 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 77 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 : 1101059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101059 -521.31899 -521.31899 -127.99524 103.02509 153.46409 -640.47489 -521.31899 0 1101100 -521.32113 -521.32113 39.885511 23.406077 10.088624 86.161833 -521.32113 0 1101200 -521.32119 -521.32119 6.5301346 5.5825585 -0.44283105 14.450676 -521.32119 0 1101300 -521.32119 -521.32119 1.2867049 4.2335714 0.41518633 -0.78864308 -521.32119 0 1101400 -521.32119 -521.32119 1.9748792 1.6108636 3.4616318 0.85214223 -521.32119 0 1101500 -521.32119 -521.32119 -0.27418843 -0.29674644 -0.68833681 0.16251796 -521.32119 0 1101600 -521.32119 -521.32119 -0.13545734 -0.018313298 -0.19990866 -0.18815007 -521.32119 0 1101700 -521.32119 -521.32119 -0.11095681 -0.057394368 -0.16419246 -0.11128361 -521.32119 0 1101800 -521.32119 -521.32119 0.072375551 0.28566148 -0.2254348 0.15689997 -521.32119 0 1101900 -521.32119 -521.32119 7.164084e-08 1.3394982e-06 -6.2398634e-06 5.1152877e-06 -521.32119 0 1101951 -521.32119 -521.32119 4.6745995e-08 9.3995255e-08 -8.3035671e-08 1.292784e-07 -521.32119 0 Loop time of 1.10957 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 = -521.318990277 -521.321188717 -521.321188717 Force two-norm initial, final = 0.526795 1.56041e-10 Force max component initial, final = 0.478736 9.66444e-11 Final line search alpha, max atom move = 1 9.66444e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91715 | 0.91715 | 0.91715 | 0.0 | 82.66 Neigh | 0.0642 | 0.0642 | 0.0642 | 0.0 | 5.79 Comm | 0.032877 | 0.032877 | 0.032877 | 0.0 | 2.96 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.08 Other | | 0.09422 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 116 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 : 1101951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101951 -521.33816 -521.33816 -78.844379 63.151854 234.06441 -533.7494 -521.33816 0 1102000 -521.33944 -521.33944 -5.0277684 -1.3398153 -56.760717 43.017228 -521.33944 0 1102100 -521.33951 -521.33951 -1.3977939 -0.96715893 -2.4582172 -0.76800553 -521.33951 0 1102200 -521.33951 -521.33951 -0.39660653 -1.0742408 -0.54047106 0.42489228 -521.33951 0 1102300 -521.33951 -521.33951 -0.096494431 0.53593907 -0.39105584 -0.43436652 -521.33951 0 1102400 -521.33951 -521.33951 -0.063261392 -0.099297729 -0.067374371 -0.023112077 -521.33951 0 1102500 -521.33951 -521.33951 -0.056188819 -0.13835907 -0.10337767 0.073170283 -521.33951 0 1102600 -521.33951 -521.33951 -0.01243162 -0.00016614826 0.00061534986 -0.037744061 -521.33951 0 1102700 -521.33951 -521.33951 -5.9294598e-05 -4.5692976e-05 0.0001692567 -0.00030144751 -521.33951 0 1102800 -521.33951 -521.33951 5.2430515e-07 -8.1772627e-06 7.3932342e-05 -6.4182164e-05 -521.33951 0 1102878 -521.33951 -521.33951 -1.5301481e-07 -1.3235822e-07 -1.4861662e-07 -1.780696e-07 -521.33951 0 Loop time of 1.10777 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 = -521.338155437 -521.339507528 -521.339507528 Force two-norm initial, final = 0.456558 2.46363e-10 Force max component initial, final = 0.398899 1.33097e-10 Final line search alpha, max atom move = 1 1.33097e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94753 | 0.94753 | 0.94753 | 0.0 | 85.53 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 2.74 Comm | 0.031451 | 0.031451 | 0.031451 | 0.0 | 2.84 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.09 Other | | 0.09729 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1102878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102878 -521.3566 -521.3566 -110.26255 -168.91966 271.91443 -433.78243 -521.3566 0 1102900 -521.35719 -521.35719 87.775816 192.04447 110.26445 -38.981474 -521.35719 0 1103000 -521.35727 -521.35727 2.3856726 5.8987081 1.1756294 0.082680294 -521.35727 0 1103100 -521.35727 -521.35727 2.0867694 4.5418354 -1.1360895 2.8545623 -521.35727 0 1103200 -521.35727 -521.35727 0.69760573 1.8311052 0.22458691 0.03712508 -521.35727 0 1103300 -521.35727 -521.35727 -0.17472124 -0.10656085 -0.16943548 -0.24816739 -521.35727 0 1103305 -521.35727 -521.35727 0.0022874191 0.015575353 0.0029940204 -0.011707116 -521.35727 0 Loop time of 0.528372 on 1 procs for 427 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 = -521.35660213 -521.357268699 -521.357268699 Force two-norm initial, final = 0.411375 3.40253e-05 Force max component initial, final = 0.324147 1.1638e-05 Final line search alpha, max atom move = 1 1.1638e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43392 | 0.43392 | 0.43392 | 0.0 | 82.12 Neigh | 0.033736 | 0.033736 | 0.033736 | 0.0 | 6.38 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.98 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04436 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103305 -521.37705 -521.37705 -168.17048 -482.1538 249.57682 -271.93446 -521.37705 0 1103400 -521.37725 -521.37725 -11.386092 -11.869644 -11.288227 -11.000405 -521.37725 0 1103500 -521.37725 -521.37725 -0.18048146 -0.17397622 -0.05099782 -0.31647033 -521.37725 0 1103600 -521.37725 -521.37725 -0.08886112 -0.077294279 -0.062343481 -0.1269456 -521.37725 0 1103700 -521.37725 -521.37725 0.041902065 0.099909677 -0.035142478 0.060938998 -521.37725 0 1103800 -521.37725 -521.37725 -2.3236905e-05 -2.5845525e-05 -2.004278e-05 -2.3822411e-05 -521.37725 0 1103900 -521.37725 -521.37725 -2.9647434e-08 3.4252248e-08 -3.6231141e-07 2.3911686e-07 -521.37725 0 1103997 -521.37725 -521.37725 -1.0844225e-08 -2.11657e-08 -2.0685372e-08 9.318397e-09 -521.37725 0 Loop time of 0.821613 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 = -521.377052214 -521.377248114 -521.377248114 Force two-norm initial, final = 0.455162 2.52111e-11 Force max component initial, final = 0.360253 1.58154e-11 Final line search alpha, max atom move = 1 1.58154e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7083 | 0.7083 | 0.7083 | 0.0 | 86.21 Neigh | 0.016589 | 0.016589 | 0.016589 | 0.0 | 2.02 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 2.81 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.08 Other | | 0.07283 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1103997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103997 -521.39766 -521.39766 -154.25813 -615.00833 168.59 -16.356055 -521.39766 0 1104000 -521.3977 -521.3977 -16.036894 14.43628 -39.653953 -22.893009 -521.3977 0 1104100 -521.39777 -521.39777 -0.080909704 0.12109506 0.65302345 -1.0168476 -521.39777 0 1104200 -521.39778 -521.39778 -0.34411012 -0.5219223 -0.2870643 -0.22334375 -521.39778 0 1104300 -521.39778 -521.39778 -2.122356 -4.2818552 -0.033854442 -2.0513582 -521.39778 0 1104400 -521.39778 -521.39778 -0.0019890394 0.39825947 -0.045776241 -0.35845034 -521.39778 0 1104500 -521.39778 -521.39778 -0.00011740781 0.00022792193 -0.00036962539 -0.00021051996 -521.39778 0 1104600 -521.39778 -521.39778 2.1592426e-05 -0.00010692239 2.3479393e-05 0.00014822027 -521.39778 0 1104668 -521.39778 -521.39778 9.6042844e-07 1.335876e-06 5.2476118e-07 1.0206482e-06 -521.39778 0 Loop time of 0.796584 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 = -521.397655557 -521.397775689 -521.397775689 Force two-norm initial, final = 0.478019 1.37057e-09 Force max component initial, final = 0.459482 9.98205e-10 Final line search alpha, max atom move = 1 9.98205e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69353 | 0.69353 | 0.69353 | 0.0 | 87.06 Neigh | 0.0083268 | 0.0083268 | 0.0083268 | 0.0 | 1.05 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 2.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.07175 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1104668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104668 -521.41418 -521.41418 -72.785877 -528.01662 59.42839 250.2306 -521.41418 0 1104700 -521.41471 -521.41471 -10.405799 5.5559802 -53.72387 16.950492 -521.41471 0 1104800 -521.41473 -521.41473 -0.17256402 -2.6340145 3.1864426 -1.0701202 -521.41473 0 1104857 -521.41473 -521.41473 -0.028360641 -0.026647378 -0.026681517 -0.031753029 -521.41473 0 Loop time of 0.261446 on 1 procs for 189 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.414181365 -521.414733506 -521.414733506 Force two-norm initial, final = 0.448894 6.21744e-05 Force max component initial, final = 0.394478 2.37199e-05 Final line search alpha, max atom move = 1 2.37199e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19851 | 0.19851 | 0.19851 | 0.0 | 75.93 Neigh | 0.033502 | 0.033502 | 0.033502 | 0.0 | 12.81 Comm | 0.0085385 | 0.0085385 | 0.0085385 | 0.0 | 3.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.09 Other | | 0.02062 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1104857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104857 -521.42392 -521.42392 1.8657951 -382.16388 -35.084214 422.84548 -521.42392 0 1104900 -521.42506 -521.42506 -11.686098 -0.56348645 -3.2703694 -31.224438 -521.42506 0 1105000 -521.42508 -521.42508 0.99731462 1.0696619 0.93930031 0.98298169 -521.42508 0 1105100 -521.42508 -521.42508 0.65571314 1.0864729 0.8015018 0.079164715 -521.42508 0 1105200 -521.42508 -521.42508 0.70556702 0.46922351 -0.3864599 2.0339374 -521.42508 0 1105300 -521.42508 -521.42508 -0.027663645 -0.027264948 -0.024336886 -0.031389101 -521.42508 0 1105312 -521.42508 -521.42508 -0.11109436 -0.12617628 -0.072518716 -0.13458807 -521.42508 0 Loop time of 0.558634 on 1 procs for 455 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 = -521.423923379 -521.425076874 -521.425076874 Force two-norm initial, final = 0.449851 0.000148802 Force max component initial, final = 0.315915 0.000100541 Final line search alpha, max atom move = 1 0.000100541 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47904 | 0.47904 | 0.47904 | 0.0 | 85.75 Neigh | 0.012955 | 0.012955 | 0.012955 | 0.0 | 2.32 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 2.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.10 Other | | 0.05003 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1105312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105312 -521.42527 -521.42527 71.852596 -223.262 -74.600266 513.42005 -521.42527 0 1105400 -521.42687 -521.42687 -13.848143 -19.465441 -6.9505603 -15.128428 -521.42687 0 1105500 -521.42688 -521.42688 -0.58349363 -0.46331724 -0.86533665 -0.42182699 -521.42688 0 1105600 -521.42688 -521.42688 -0.12840871 -0.071931155 -0.33403336 0.020738378 -521.42688 0 1105700 -521.42688 -521.42688 -0.003119225 -0.024587637 0.052027437 -0.036797475 -521.42688 0 1105800 -521.42688 -521.42688 0.0003316013 -9.1392373e-05 -0.00064774483 0.0017339411 -521.42688 0 1105897 -521.42688 -521.42688 2.2826644e-06 -3.502402e-05 1.1893232e-06 4.068269e-05 -521.42688 0 Loop time of 0.723634 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.425273028 -521.426878405 -521.426878405 Force two-norm initial, final = 0.456671 4.03602e-08 Force max component initial, final = 0.38361 3.03934e-08 Final line search alpha, max atom move = 1 3.03934e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59992 | 0.59992 | 0.59992 | 0.0 | 82.90 Neigh | 0.039336 | 0.039336 | 0.039336 | 0.0 | 5.44 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.96 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.06222 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1105897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105897 -521.41611 -521.41611 176.11385 -24.606455 -47.945285 600.89328 -521.41611 0 1105900 -521.41622 -521.41622 468.54621 404.73953 403.75106 597.14804 -521.41622 0 1106000 -521.41803 -521.41803 -8.848202 -4.5797964 -2.3696048 -19.595205 -521.41803 0 1106100 -521.41803 -521.41803 -0.26586495 -0.22801282 -1.4765928 0.90701072 -521.41803 0 1106200 -521.41803 -521.41803 -0.1901307 -0.055083658 -0.046299125 -0.4690093 -521.41803 0 1106300 -521.41803 -521.41803 0.029657669 0.038020318 0.022403839 0.028548851 -521.41803 0 1106329 -521.41803 -521.41803 0.00015074047 0.00044194408 0.00015158109 -0.00014130377 -521.41803 0 Loop time of 0.53864 on 1 procs for 432 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 = -521.416109796 -521.418030619 -521.418030619 Force two-norm initial, final = 0.490836 2.77771e-06 Force max component initial, final = 0.449004 5.59575e-07 Final line search alpha, max atom move = 1 5.59575e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43684 | 0.43684 | 0.43684 | 0.0 | 81.10 Neigh | 0.040724 | 0.040724 | 0.040724 | 0.0 | 7.56 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.09 Other | | 0.04425 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 1106329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106329 -521.39517 -521.39517 293.61288 139.37132 14.62002 726.8473 -521.39517 0 1106400 -521.39728 -521.39728 -3.9216516 5.5287525 2.1301164 -19.423824 -521.39728 0 1106500 -521.39729 -521.39729 3.3981851 3.0954608 2.9233986 4.175696 -521.39729 0 1106600 -521.3973 -521.3973 0.024411718 -0.033667013 0.10639175 0.0005104182 -521.3973 0 1106700 -521.3973 -521.3973 0.0038415649 0.00722976 0.0029635246 0.0013314101 -521.3973 0 1106800 -521.3973 -521.3973 0.00012556532 0.00012431682 0.00015099323 0.0001013859 -521.3973 0 1106900 -521.3973 -521.3973 -1.1477435e-08 -7.8516075e-09 -7.6128377e-09 -1.8967859e-08 -521.3973 0 1106906 -521.3973 -521.3973 -1.0382617e-08 -9.6563236e-09 -9.3005254e-09 -1.2191001e-08 -521.3973 0 Loop time of 0.730183 on 1 procs for 577 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 = -521.395171431 -521.397295473 -521.397295473 Force two-norm initial, final = 0.588542 2.00086e-11 Force max component initial, final = 0.543179 9.10989e-12 Final line search alpha, max atom move = 1 9.10989e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59534 | 0.59534 | 0.59534 | 0.0 | 81.53 Neigh | 0.05004 | 0.05004 | 0.05004 | 0.0 | 6.85 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 3.03 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.06194 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 101 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 : 1106906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106906 -521.36374 -521.36374 399.16038 235.66038 86.092258 875.72849 -521.36374 0 1107000 -521.36594 -521.36594 -0.023447464 0.11558599 2.1276715 -2.3135999 -521.36594 0 1107100 -521.36594 -521.36594 -2.1964721 -0.48423107 -3.6064082 -2.4987771 -521.36594 0 1107200 -521.36594 -521.36594 -1.7647123 -1.0252705 -1.4488812 -2.8199851 -521.36594 0 1107300 -521.36594 -521.36594 1.9943673 2.2929217 2.3470707 1.3431097 -521.36594 0 1107400 -521.36594 -521.36594 0.37325385 -0.015539929 0.30329795 0.83200352 -521.36594 0 1107500 -521.36594 -521.36594 0.35355467 0.28565316 0.056585252 0.7184256 -521.36594 0 1107600 -521.36594 -521.36594 0.39260917 0.27253834 0.14430237 0.76098681 -521.36594 0 1107700 -521.36594 -521.36594 0.0048609745 -0.044218794 0.031728621 0.027073096 -521.36594 0 1107800 -521.36594 -521.36594 4.9234765e-07 -3.6912297e-07 7.3709235e-07 1.1090736e-06 -521.36594 0 1107900 -521.36594 -521.36594 2.3854651e-08 4.1282413e-08 3.2549012e-09 2.7026641e-08 -521.36594 0 1107904 -521.36594 -521.36594 1.8329053e-09 9.970202e-09 -5.5344664e-09 1.0629802e-09 -521.36594 0 Loop time of 1.18448 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.363735023 -521.365937162 -521.365937162 Force two-norm initial, final = 0.708192 1.67186e-11 Force max component initial, final = 0.654528 7.45301e-12 Final line search alpha, max atom move = 1 7.45301e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 85.53 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 2.77 Comm | 0.03378 | 0.03378 | 0.03378 | 0.0 | 2.85 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.09 Other | | 0.1035 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1107904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107904 -521.32573 -521.32573 480.30409 305.10029 160.78173 975.03025 -521.32573 0 1108000 -521.32782 -521.32782 -1.746348 2.1045956 -6.8751327 -0.46850692 -521.32782 0 1108100 -521.32782 -521.32782 -0.12294272 -0.12027565 -0.13600935 -0.11254316 -521.32782 0 1108200 -521.32782 -521.32782 -0.00081173723 -0.0007382803 -0.00092049002 -0.00077644136 -521.32782 0 1108300 -521.32782 -521.32782 -4.6331517e-09 -5.6124478e-09 -1.7465508e-09 -6.5404566e-09 -521.32782 0 1108374 -521.32782 -521.32782 -3.6768199e-09 -3.7341734e-09 -2.8824761e-09 -4.4138101e-09 -521.32782 0 Loop time of 0.571119 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 = -521.325734131 -521.327822704 -521.327822704 Force two-norm initial, final = 0.793344 6.48552e-12 Force max component initial, final = 0.728869 3.29934e-12 Final line search alpha, max atom move = 1 3.29934e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47356 | 0.47356 | 0.47356 | 0.0 | 82.92 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 5.49 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.08 Other | | 0.04873 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1108374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108374 -521.28643 -521.28643 501.35529 348.63893 217.25419 938.17274 -521.28643 0 1108400 -521.28793 -521.28793 -30.284547 -22.464149 -13.959394 -54.430097 -521.28793 0 1108500 -521.28809 -521.28809 -0.038223803 2.1136762 -5.1196282 2.8912806 -521.28809 0 1108600 -521.28809 -521.28809 -0.43330663 -0.52198272 -0.40690933 -0.37102785 -521.28809 0 1108700 -521.28809 -521.28809 -0.016598775 0.019697568 0.11593087 -0.18542476 -521.28809 0 1108800 -521.28809 -521.28809 0.0025077305 -0.0026034484 0.025171286 -0.015044646 -521.28809 0 1108838 -521.28809 -521.28809 -0.0017253869 -0.0017390013 -0.001542351 -0.0018948082 -521.28809 0 Loop time of 0.563109 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.28642961 -521.288086898 -521.288086898 Force two-norm initial, final = 0.78022 2.24359e-06 Force max component initial, final = 0.701451 1.41668e-06 Final line search alpha, max atom move = 1 1.41668e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45234 | 0.45234 | 0.45234 | 0.0 | 80.33 Neigh | 0.046777 | 0.046777 | 0.046777 | 0.0 | 8.31 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 3.12 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.08 Other | | 0.04584 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1108838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108838 -521.25066 -521.25066 434.76268 331.75625 215.73288 756.7989 -521.25066 0 1108900 -521.25164 -521.25164 -1.5559057 5.6658588 -3.4135036 -6.9200725 -521.25164 0 1109000 -521.25165 -521.25165 0.14663597 0.12026273 0.31884302 0.00080216426 -521.25165 0 1109100 -521.25165 -521.25165 -0.1808901 -0.21123441 -0.13323084 -0.19820506 -521.25165 0 1109200 -521.25165 -521.25165 -0.05367309 -0.051308843 -0.047597713 -0.062112715 -521.25165 0 1109300 -521.25165 -521.25165 -0.0060345367 -0.013685189 0.015741918 -0.020160339 -521.25165 0 1109400 -521.25165 -521.25165 -0.054495532 -0.057577604 -0.045643918 -0.060265073 -521.25165 0 1109466 -521.25165 -521.25165 -0.00079647489 0.0016561701 0.00021729786 -0.0042628926 -521.25165 0 Loop time of 0.733293 on 1 procs for 628 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 = -521.250659565 -521.251646093 -521.251646093 Force two-norm initial, final = 0.647938 5.39537e-06 Force max component initial, final = 0.565953 3.18791e-06 Final line search alpha, max atom move = 1 3.18791e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62126 | 0.62126 | 0.62126 | 0.0 | 84.72 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 3.55 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 2.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.06399 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1109466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109466 -521.22185 -521.22185 299.34726 243.56231 127.77877 526.7007 -521.22185 0 1109500 -521.22222 -521.22222 -4.9004287 -1.0972483 -7.1141225 -6.4899154 -521.22222 0 1109600 -521.22225 -521.22225 1.9628595 0.47154159 2.7058022 2.7112347 -521.22225 0 1109700 -521.22225 -521.22225 -0.11535519 -0.2159959 0.013938713 -0.14400837 -521.22225 0 1109800 -521.22225 -521.22225 -0.32664994 -0.57293658 -0.37189554 -0.03511769 -521.22225 0 1109900 -521.22225 -521.22225 0.0070872966 0.008975604 0.0016081336 0.010678152 -521.22225 0 1110000 -521.22225 -521.22225 2.3218318e-06 1.8508687e-06 5.4923621e-06 -3.7773537e-07 -521.22225 0 1110100 -521.22225 -521.22225 -3.5618313e-09 -2.6061676e-08 2.6046425e-08 -1.0670243e-08 -521.22225 0 1110173 -521.22225 -521.22225 -3.0125869e-10 -8.4772046e-09 5.348776e-09 2.2246525e-09 -521.22225 0 Loop time of 0.818431 on 1 procs for 707 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221851798 -521.222245684 -521.222245684 Force two-norm initial, final = 0.448799 8.13863e-12 Force max component initial, final = 0.393946 6.34106e-12 Final line search alpha, max atom move = 1 6.34106e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 86.07 Neigh | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.19 Comm | 0.023107 | 0.023107 | 0.023107 | 0.0 | 2.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.09 Other | | 0.07206 | | | 8.80 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: 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 = 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 : 1110173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110173 -521.20225 -521.20225 165.37005 151.27473 -11.138047 355.97347 -521.20225 0 1110200 -521.20234 -521.20234 26.094035 9.6283546 17.040996 51.612755 -521.20234 0 1110300 -521.20236 -521.20236 -1.2017641 -2.3142011 -1.2066665 -0.084424725 -521.20236 0 1110400 -521.20236 -521.20236 -0.24008575 -0.24830784 0.12171363 -0.59366303 -521.20236 0 1110500 -521.20236 -521.20236 -0.018955852 -0.070116243 -0.0099308813 0.023179568 -521.20236 0 1110600 -521.20236 -521.20236 2.0057582e-05 0.00014612921 -0.00013936473 5.3408261e-05 -521.20236 0 1110700 -521.20236 -521.20236 -5.1199464e-06 -3.0882819e-06 -7.5647536e-06 -4.7068036e-06 -521.20236 0 1110800 -521.20236 -521.20236 -9.7593574e-08 2.8387553e-07 -6.2648624e-07 4.9829994e-08 -521.20236 0 1110900 -521.20236 -521.20236 5.464634e-08 1.4188219e-08 1.1580284e-07 3.3947966e-08 -521.20236 0 1110922 -521.20236 -521.20236 2.0246946e-08 1.5472627e-08 2.7938784e-08 1.7329428e-08 -521.20236 0 Loop time of 0.883224 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.202245548 -521.202361666 -521.202361666 Force two-norm initial, final = 0.291013 3.04744e-11 Force max component initial, final = 0.266281 2.09015e-11 Final line search alpha, max atom move = 1 2.09015e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76014 | 0.76014 | 0.76014 | 0.0 | 86.06 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 2.09 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07857 | | | 8.90 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: 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 = 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 : 1110922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110922 -521.19295 -521.19295 90.923514 134.67548 -120.42092 258.51598 -521.19295 0 1111000 -521.19306 -521.19306 1.9798555 3.5375513 3.1439295 -0.74191415 -521.19306 0 1111100 -521.19306 -521.19306 0.71259072 0.12124031 0.50460997 1.5119219 -521.19306 0 1111200 -521.19306 -521.19306 1.2071639 0.36551007 0.99972329 2.2562584 -521.19306 0 1111300 -521.19306 -521.19306 0.04606713 0.071936979 0.078048437 -0.011784026 -521.19306 0 1111400 -521.19306 -521.19306 0.027882739 0.031407247 0.045177377 0.007063592 -521.19306 0 1111500 -521.19306 -521.19306 0.022308354 0.017967577 0.016535662 0.032421823 -521.19306 0 1111600 -521.19306 -521.19306 0.0093251023 0.024272426 0.01975063 -0.016047749 -521.19306 0 1111700 -521.19306 -521.19306 0.00077392799 0.00076217313 0.00082548148 0.00073412935 -521.19306 0 1111766 -521.19306 -521.19306 1.0251029e-07 1.2394377e-07 1.0999366e-07 7.3593437e-08 -521.19306 0 Loop time of 1.001 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.19294902 -521.19305819 -521.19305819 Force two-norm initial, final = 0.240607 1.53214e-10 Force max component initial, final = 0.193391 9.272e-11 Final line search alpha, max atom move = 1 9.272e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86856 | 0.86856 | 0.86856 | 0.0 | 86.77 Neigh | 0.012795 | 0.012795 | 0.012795 | 0.0 | 1.28 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 2.79 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.09 Other | | 0.09055 | | | 9.05 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: 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 = 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 : 1111766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111766 -521.19314 -521.19314 59.643729 171.79807 -153.63024 160.76336 -521.19314 0 1111800 -521.19338 -521.19338 -1.686679 -0.676822 -4.3786197 -0.0045953458 -521.19338 0 1111900 -521.19338 -521.19338 -0.59184616 -2.2843953 -1.2614792 1.770336 -521.19338 0 1112000 -521.19338 -521.19338 -1.2477515 -1.7452979 -0.87282561 -1.125131 -521.19338 0 1112100 -521.19338 -521.19338 -0.020959822 -0.10439116 0.26136233 -0.21985064 -521.19338 0 1112200 -521.19338 -521.19338 0.00045592954 -0.11074547 0.11491215 -0.0027988949 -521.19338 0 1112300 -521.19338 -521.19338 -1.2274173e-05 -0.00015553012 3.5055956e-06 0.000115202 -521.19338 0 1112400 -521.19338 -521.19338 -1.9621861e-07 -2.602556e-07 2.6154938e-07 -5.899496e-07 -521.19338 0 1112469 -521.19338 -521.19338 7.5967483e-08 4.6999492e-08 1.036707e-07 7.7232258e-08 -521.19338 0 Loop time of 0.827645 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.193138841 -521.193379147 -521.193379147 Force two-norm initial, final = 0.223174 1.13862e-10 Force max component initial, final = 0.128522 7.75607e-11 Final line search alpha, max atom move = 1 7.75607e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72397 | 0.72397 | 0.72397 | 0.0 | 87.47 Neigh | 0.0041237 | 0.0041237 | 0.0041237 | 0.0 | 0.50 Comm | 0.022847 | 0.022847 | 0.022847 | 0.0 | 2.76 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.0757 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1112469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112469 -521.19993 -521.19993 5.2347384 161.56145 -131.03025 -14.826987 -521.19993 0 1112500 -521.20045 -521.20045 -2.5187121 3.4351416 -6.2879958 -4.703282 -521.20045 0 1112600 -521.20046 -521.20046 4.6620205 4.8207345 5.2487145 3.9166126 -521.20046 0 1112700 -521.20046 -521.20046 -0.0016490236 0.0018064411 -0.0045616908 -0.0021918212 -521.20046 0 1112800 -521.20046 -521.20046 -1.0027842e-07 -3.3354216e-06 -4.5991985e-06 7.6337849e-06 -521.20046 0 1112900 -521.20046 -521.20046 3.3631016e-08 5.3645966e-08 1.7356958e-08 2.9890125e-08 -521.20046 0 1112961 -521.20046 -521.20046 -4.2288919e-10 -2.0475957e-09 2.4114355e-09 -1.6325074e-09 -521.20046 0 Loop time of 0.580732 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.199932818 -521.200462487 -521.200462487 Force two-norm initial, final = 0.186113 6.384e-12 Force max component initial, final = 0.120863 1.80396e-12 Final line search alpha, max atom move = 1 1.80396e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50297 | 0.50297 | 0.50297 | 0.0 | 86.61 Neigh | 0.0068352 | 0.0068352 | 0.0068352 | 0.0 | 1.18 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.09 Other | | 0.05372 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1112961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112961 -521.21 -521.21 -100.99686 64.373565 -98.113338 -269.25082 -521.21 0 1113000 -521.21107 -521.21107 -30.614459 -28.7121 -43.673175 -19.4581 -521.21107 0 1113100 -521.21112 -521.21112 -0.63415038 -1.498172 -0.75917833 0.35489915 -521.21112 0 1113200 -521.21112 -521.21112 0.67792186 0.86393979 -0.27085052 1.4406763 -521.21112 0 1113300 -521.21112 -521.21112 0.0026388058 0.0028336104 0.0025821089 0.002500698 -521.21112 0 1113400 -521.21112 -521.21112 3.2348801e-06 2.8324398e-06 3.3084263e-06 3.5637742e-06 -521.21112 0 1113438 -521.21112 -521.21112 1.1175902e-07 9.9455174e-08 9.1935735e-08 1.4388614e-07 -521.21112 0 Loop time of 0.580903 on 1 procs for 477 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 = -521.210002667 -521.211117076 -521.211117076 Force two-norm initial, final = 0.25486 1.58465e-10 Force max component initial, final = 0.201413 1.07637e-10 Final line search alpha, max atom move = 1 1.07637e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46804 | 0.46804 | 0.46804 | 0.0 | 80.57 Neigh | 0.044502 | 0.044502 | 0.044502 | 0.0 | 7.66 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 3.20 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.04914 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113438 -521.2215 -521.2215 -210.52857 -36.648843 -71.118851 -523.818 -521.2215 0 1113500 -521.22338 -521.22338 -3.6050896 2.2450486 3.7545201 -16.814838 -521.22338 0 1113600 -521.22343 -521.22343 -3.7664312 2.1978503 -7.9249989 -5.572145 -521.22343 0 1113700 -521.22343 -521.22343 -2.9397137 -2.0928591 -1.7319207 -4.9943612 -521.22343 0 1113800 -521.22343 -521.22343 0.27034082 0.083705929 -0.097927647 0.82524418 -521.22343 0 1113900 -521.22343 -521.22343 -0.29683907 -1.1129526 -0.7588513 0.98128669 -521.22343 0 1114000 -521.22343 -521.22343 -0.10354935 0.046648407 -0.20462576 -0.15267071 -521.22343 0 1114100 -521.22343 -521.22343 -0.021729632 -0.10205863 -0.0024936788 0.039363414 -521.22343 0 1114200 -521.22343 -521.22343 -0.039213112 0.044703359 -0.026195575 -0.13614712 -521.22343 0 1114300 -521.22343 -521.22343 -0.020312891 -0.0632973 -0.021235154 0.023593781 -521.22343 0 1114400 -521.22343 -521.22343 -0.0061160795 -0.089183469 0.082057171 -0.011221941 -521.22343 0 1114500 -521.22343 -521.22343 0.024270029 0.025066244 0.0242439 0.023499942 -521.22343 0 1114538 -521.22343 -521.22343 0.026880951 0.025915795 0.024999441 0.029727616 -521.22343 0 Loop time of 1.3661 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221499695 -521.223428136 -521.223428136 Force two-norm initial, final = 0.425147 3.53597e-05 Force max component initial, final = 0.391793 2.22363e-05 Final line search alpha, max atom move = 1 2.22363e-05 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1412 | 1.1412 | 1.1412 | 0.0 | 83.54 Neigh | 0.060812 | 0.060812 | 0.060812 | 0.0 | 4.45 Comm | 0.040631 | 0.040631 | 0.040631 | 0.0 | 2.97 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.09 Other | | 0.1219 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 112 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 : 1114538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114538 -521.23446 -521.23446 -241.69027 -18.814577 -24.69209 -681.56414 -521.23446 0 1114600 -521.23692 -521.23692 -11.819516 -2.9294178 -22.567241 -9.9618899 -521.23692 0 1114700 -521.23696 -521.23696 0.33938905 1.201412 -0.19202758 0.0087827661 -521.23696 0 1114800 -521.23696 -521.23696 0.21341492 0.61440308 0.10259562 -0.076753948 -521.23696 0 1114900 -521.23696 -521.23696 0.052413469 0.035674342 0.061115954 0.060450111 -521.23696 0 1114992 -521.23696 -521.23696 9.4649335e-07 -0.00046324387 9.5462697e-05 0.00037062065 -521.23696 0 Loop time of 0.552027 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.234464696 -521.236963147 -521.236963147 Force two-norm initial, final = 0.536568 4.5098e-07 Force max component initial, final = 0.509679 3.46316e-07 Final line search alpha, max atom move = 1 3.46316e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45338 | 0.45338 | 0.45338 | 0.0 | 82.13 Neigh | 0.033501 | 0.033501 | 0.033501 | 0.0 | 6.07 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 3.05 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.09 Other | | 0.04772 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1114992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114992 -521.24897 -521.24897 -170.04189 119.60545 54.174494 -683.9056 -521.24897 0 1115000 -521.25049 -521.25049 76.400129 87.762396 91.750858 49.687131 -521.25049 0 1115100 -521.25133 -521.25133 -28.477659 -13.990262 -70.751032 -0.69168252 -521.25133 0 1115200 -521.25134 -521.25134 -0.092225291 -0.043666769 -0.30464344 0.071634335 -521.25134 0 1115300 -521.25134 -521.25134 0.14932569 0.58113198 0.43822854 -0.57138345 -521.25134 0 1115400 -521.25134 -521.25134 -0.029645856 -0.009227189 -0.082791848 0.0030814699 -521.25134 0 1115500 -521.25134 -521.25134 0.00033875296 0.000644943 -0.0034120126 0.0037833285 -521.25134 0 1115529 -521.25134 -521.25134 -4.6907781e-05 -6.2699609e-05 -9.4664998e-05 1.6641265e-05 -521.25134 0 Loop time of 0.663256 on 1 procs for 537 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 = -521.248970577 -521.25134254 -521.25134254 Force two-norm initial, final = 0.544701 2.72497e-07 Force max component initial, final = 0.51131 7.07567e-08 Final line search alpha, max atom move = 1 7.07567e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5421 | 0.5421 | 0.5421 | 0.0 | 81.73 Neigh | 0.043041 | 0.043041 | 0.043041 | 0.0 | 6.49 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 3.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.0572 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1115529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115529 -521.26334 -521.26334 -52.431205 261.06165 131.54155 -549.89682 -521.26334 0 1115600 -521.26497 -521.26497 -2.6277251 11.731606 -4.7132704 -14.901511 -521.26497 0 1115700 -521.26501 -521.26501 -0.59314407 0.29598509 -2.1049653 0.029548027 -521.26501 0 1115800 -521.26501 -521.26501 -1.3256896 -2.0244259 -0.77551553 -1.1771273 -521.26501 0 1115900 -521.26501 -521.26501 8.0471931 7.8311834 9.4550941 6.8553016 -521.26501 0 1116000 -521.26501 -521.26501 -0.002954497 -0.018720182 0.0057271659 0.004129525 -521.26501 0 1116017 -521.26501 -521.26501 0.030977416 0.016681111 0.055328195 0.020922941 -521.26501 0 Loop time of 0.611365 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 = -521.263344526 -521.265009915 -521.265009915 Force two-norm initial, final = 0.485109 4.59678e-05 Force max component initial, final = 0.411033 4.13485e-05 Final line search alpha, max atom move = 1 4.13485e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48533 | 0.48533 | 0.48533 | 0.0 | 79.38 Neigh | 0.055088 | 0.055088 | 0.055088 | 0.0 | 9.01 Comm | 0.019327 | 0.019327 | 0.019327 | 0.0 | 3.16 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.05099 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116017 -521.27541 -521.27541 43.991291 327.89624 173.88269 -369.80506 -521.27541 0 1116100 -521.27624 -521.27624 -7.0657798 -12.599918 14.048001 -22.645422 -521.27624 0 1116200 -521.27624 -521.27624 0.0095803438 -0.015316876 -0.028251682 0.072309589 -521.27624 0 1116300 -521.27624 -521.27624 0.00070670121 0.16380154 -0.088431326 -0.073250115 -521.27624 0 1116400 -521.27624 -521.27624 -0.0030248349 -0.0054796278 -0.00054540389 -0.0030494728 -521.27624 0 1116500 -521.27624 -521.27624 -0.0050254486 -0.0050569802 -0.0058438445 -0.004175521 -521.27624 0 1116600 -521.27624 -521.27624 -4.6517691e-05 -1.9367143e-05 -0.00015032266 3.0136728e-05 -521.27624 0 1116700 -521.27624 -521.27624 -1.7528667e-05 -2.712053e-05 3.3965318e-05 -5.9430789e-05 -521.27624 0 1116800 -521.27624 -521.27624 -4.226872e-08 4.9545798e-08 -1.1469938e-07 -6.1652576e-08 -521.27624 0 1116892 -521.27624 -521.27624 -5.9234741e-08 -1.1369617e-08 -1.653633e-07 -9.7130922e-10 -521.27624 0 Loop time of 0.992873 on 1 procs for 875 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 = -521.275407402 -521.276244904 -521.276244904 Force two-norm initial, final = 0.403734 1.25752e-10 Force max component initial, final = 0.276377 1.23571e-10 Final line search alpha, max atom move = 1 1.23571e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84615 | 0.84615 | 0.84615 | 0.0 | 85.22 Neigh | 0.028827 | 0.028827 | 0.028827 | 0.0 | 2.90 Comm | 0.029043 | 0.029043 | 0.029043 | 0.0 | 2.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.08778 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1116892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116892 -521.28532 -521.28532 70.800112 259.31094 170.02626 -216.93687 -521.28532 0 1116900 -521.28549 -521.28549 109.68472 132.30432 124.37104 72.378803 -521.28549 0 1117000 -521.28557 -521.28557 -0.90867122 6.0255659 -8.578113 -0.17346649 -521.28557 0 1117100 -521.28557 -521.28557 0.04778414 0.041611234 0.017964828 0.083776358 -521.28557 0 1117200 -521.28557 -521.28557 0.0014217241 -0.030129506 0.022796379 0.011598299 -521.28557 0 1117300 -521.28557 -521.28557 -0.001320945 -0.0014839333 -0.0011663563 -0.0013125453 -521.28557 0 1117400 -521.28557 -521.28557 -1.2250034e-06 2.5967997e-05 -2.8627473e-05 -1.0155347e-06 -521.28557 0 1117500 -521.28557 -521.28557 5.8300728e-09 -5.1596341e-09 1.3425742e-08 9.2241109e-09 -521.28557 0 1117513 -521.28557 -521.28557 2.6490425e-09 3.3429262e-09 -2.7656976e-09 7.3698988e-09 -521.28557 0 Loop time of 0.736255 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.285320488 -521.285567554 -521.285567554 Force two-norm initial, final = 0.287481 9.21746e-12 Force max component initial, final = 0.193782 5.50808e-12 Final line search alpha, max atom move = 1 5.50808e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61984 | 0.61984 | 0.61984 | 0.0 | 84.19 Neigh | 0.028845 | 0.028845 | 0.028845 | 0.0 | 3.92 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.96 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06498 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1117513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117513 -521.29593 -521.29593 14.311042 -6.0461506 136.23473 -87.255452 -521.29593 0 1117600 -521.29595 -521.29595 -2.9195319 -2.638399 -2.8509117 -3.2692849 -521.29595 0 1117700 -521.29595 -521.29595 -0.23921699 -0.077869785 -0.058243364 -0.58153782 -521.29595 0 1117800 -521.29595 -521.29595 -0.061554418 -0.052746105 -0.077164035 -0.054753113 -521.29595 0 1117900 -521.29595 -521.29595 3.7549433e-05 -0.00029955077 0.0002614951 0.00015070398 -521.29595 0 1118000 -521.29595 -521.29595 -1.4417235e-07 -1.4350726e-07 -1.7183923e-07 -1.1717057e-07 -521.29595 0 1118058 -521.29595 -521.29595 3.6011412e-08 5.6515966e-08 3.4351935e-08 1.7166334e-08 -521.29595 0 Loop time of 0.613524 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.295929744 -521.295948646 -521.295948646 Force two-norm initial, final = 0.121754 5.2002e-11 Force max component initial, final = 0.101804 4.22326e-11 Final line search alpha, max atom move = 1 4.22326e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52993 | 0.52993 | 0.52993 | 0.0 | 86.38 Neigh | 0.0099888 | 0.0099888 | 0.0099888 | 0.0 | 1.63 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.85 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.05544 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1118058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118058 -521.30889 -521.30889 -43.01779 -319.85024 104.17257 86.6243 -521.30889 0 1118100 -521.30907 -521.30907 -1.4783983 -1.0701018 -1.9874232 -1.37767 -521.30907 0 1118200 -521.30908 -521.30908 -2.7952606 -6.2658812 -1.3705454 -0.74935539 -521.30908 0 1118300 -521.30908 -521.30908 -0.56826684 -0.6925145 -0.14057307 -0.87171296 -521.30908 0 1118400 -521.30908 -521.30908 -0.35238107 -0.22417301 -0.20102244 -0.63194777 -521.30908 0 1118500 -521.30908 -521.30908 0.73727273 -0.70589002 0.85789992 2.0598083 -521.30908 0 1118600 -521.30908 -521.30908 0.3499251 0.84596858 0.39400483 -0.19019812 -521.30908 0 1118700 -521.30908 -521.30908 0.030508391 0.014462808 0.027330559 0.049731807 -521.30908 0 1118800 -521.30908 -521.30908 -0.015332257 -0.014062745 -0.016472412 -0.015461614 -521.30908 0 1118900 -521.30908 -521.30908 -7.3722006e-05 0.0001575274 -0.00065430751 0.00027561409 -521.30908 0 1118991 -521.30908 -521.30908 3.5815043e-07 2.9304438e-06 -3.6760584e-06 1.8200659e-06 -521.30908 0 Loop time of 1.07959 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.308888354 -521.309079609 -521.309079609 Force two-norm initial, final = 0.265289 3.79735e-09 Force max component initial, final = 0.239013 2.74689e-09 Final line search alpha, max atom move = 1 2.74689e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93138 | 0.93138 | 0.93138 | 0.0 | 86.27 Neigh | 0.017358 | 0.017358 | 0.017358 | 0.0 | 1.61 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 2.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.09 Other | | 0.09874 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1118991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118991 -521.32168 -521.32168 6.5030455 -408.57187 85.642439 342.43857 -521.32168 0 1119000 -521.32238 -521.32238 -450.83599 -490.42433 -335.50331 -526.58034 -521.32238 0 1119100 -521.32254 -521.32254 -0.6493582 -2.3119836 0.40967498 -0.045765932 -521.32254 0 1119200 -521.32254 -521.32254 -0.62619579 -0.44011171 -0.2290678 -1.2094079 -521.32254 0 1119300 -521.32254 -521.32254 -0.081817859 -0.080293693 0.016146231 -0.18130611 -521.32254 0 1119400 -521.32254 -521.32254 0.004841937 0.054718505 -0.099105018 0.058912324 -521.32254 0 1119500 -521.32254 -521.32254 4.0313627e-05 -0.0011557159 0.0019881945 -0.00071153772 -521.32254 0 1119600 -521.32254 -521.32254 2.9979056e-05 5.9750545e-05 -4.9750315e-05 7.9936939e-05 -521.32254 0 1119700 -521.32254 -521.32254 4.3662092e-09 1.6854457e-08 -4.5511987e-09 7.9536964e-10 -521.32254 0 1119734 -521.32254 -521.32254 -7.3097445e-09 -4.5027912e-08 -2.844913e-09 2.5943592e-08 -521.32254 0 Loop time of 0.892339 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.321677364 -521.322539361 -521.322539361 Force two-norm initial, final = 0.419477 4.10872e-11 Force max component initial, final = 0.305318 3.36557e-11 Final line search alpha, max atom move = 1 3.36557e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75141 | 0.75141 | 0.75141 | 0.0 | 84.21 Neigh | 0.034374 | 0.034374 | 0.034374 | 0.0 | 3.85 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07947 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1119734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119734 -521.32938 -521.32938 133.04957 -271.40346 67.082651 603.46951 -521.32938 0 1119800 -521.33127 -521.33127 46.803341 84.670763 112.23552 -56.496258 -521.33127 0 1119900 -521.33128 -521.33128 -0.96631754 -1.961241 -3.0272678 2.0895562 -521.33128 0 1120000 -521.33128 -521.33128 0.070273896 0.057864276 0.069933443 0.083023967 -521.33128 0 1120100 -521.33128 -521.33128 -3.463463e-05 0.00063299505 -0.00025425549 -0.00048264345 -521.33128 0 1120200 -521.33128 -521.33128 1.7461733e-06 5.6136969e-06 -1.2402359e-06 8.650588e-07 -521.33128 0 1120265 -521.33128 -521.33128 4.7503838e-08 -4.944195e-08 7.2097687e-08 1.1985578e-07 -521.33128 0 Loop time of 0.591368 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.329377454 -521.331276629 -521.331276629 Force two-norm initial, final = 0.526624 1.1415e-10 Force max component initial, final = 0.450993 8.95623e-11 Final line search alpha, max atom move = 1 8.95623e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48955 | 0.48955 | 0.48955 | 0.0 | 82.78 Neigh | 0.033114 | 0.033114 | 0.033114 | 0.0 | 5.60 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04995 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1120265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120265 -521.32932 -521.32932 217.41473 -144.77868 44.584755 752.43811 -521.32932 0 1120300 -521.33196 -521.33196 2.6668015 0.41036056 7.0078408 0.58220315 -521.33196 0 1120400 -521.33204 -521.33204 -16.546835 -17.182979 -17.931922 -14.525604 -521.33204 0 1120500 -521.33204 -521.33204 -0.14091234 -0.34737631 -0.13216902 0.056808315 -521.33204 0 1120600 -521.33204 -521.33204 -0.016279739 -0.021344888 -0.00091808679 -0.026576243 -521.33204 0 1120700 -521.33204 -521.33204 9.6282311e-06 -1.3866934e-05 4.3450006e-05 -6.9837898e-07 -521.33204 0 1120800 -521.33204 -521.33204 -2.0315568e-07 4.0180475e-07 -1.1414892e-07 -8.9712287e-07 -521.33204 0 1120900 -521.33204 -521.33204 -7.2913854e-08 -5.3891847e-08 -3.832958e-08 -1.2652013e-07 -521.33204 0 1120908 -521.33204 -521.33204 9.0265795e-10 -1.8001326e-09 2.6248432e-10 4.2456222e-09 -521.33204 0 Loop time of 0.801725 on 1 procs for 643 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 = -521.329315877 -521.332042494 -521.332042494 Force two-norm initial, final = 0.612431 5.75108e-12 Force max component initial, final = 0.562392 3.17296e-12 Final line search alpha, max atom move = 1 3.17296e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66111 | 0.66111 | 0.66111 | 0.0 | 82.46 Neigh | 0.045145 | 0.045145 | 0.045145 | 0.0 | 5.63 Comm | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.07039 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1120908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120908 -521.32203 -521.32203 188.50668 -196.65028 19.608078 742.56224 -521.32203 0 1121000 -521.32488 -521.32488 39.541961 35.745698 42.72249 40.157697 -521.32488 0 1121100 -521.32489 -521.32489 0.41838871 0.41919609 0.39264301 0.44332703 -521.32489 0 1121200 -521.32489 -521.32489 -0.076827253 -0.099745898 0.087151512 -0.21788737 -521.32489 0 1121300 -521.32489 -521.32489 0.4269269 -0.035886769 1.5970462 -0.28037876 -521.32489 0 1121400 -521.32489 -521.32489 -0.00023398673 0.0029576588 -0.003413583 -0.00024603604 -521.32489 0 1121500 -521.32489 -521.32489 0.00017005234 0.00011896079 8.3816558e-05 0.00030737968 -521.32489 0 1121600 -521.32489 -521.32489 -1.5949877e-05 -2.2889086e-05 -2.0922009e-05 -4.0385373e-06 -521.32489 0 1121672 -521.32489 -521.32489 4.9581276e-08 -7.6034301e-08 1.3081261e-07 9.3965524e-08 -521.32489 0 Loop time of 0.90008 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.322025003 -521.324887686 -521.324887686 Force two-norm initial, final = 0.617413 1.34186e-10 Force max component initial, final = 0.555096 9.78024e-11 Final line search alpha, max atom move = 1 9.78024e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76286 | 0.76286 | 0.76286 | 0.0 | 84.76 Neigh | 0.028926 | 0.028926 | 0.028926 | 0.0 | 3.21 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 2.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.09 Other | | 0.0809 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1121672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121672 -521.35203 -521.35203 -340.50914 -332.91247 -18.749601 -669.86534 -521.35203 0 1121700 -521.35322 -521.35322 -126.20105 -110.99483 -150.87897 -116.72934 -521.35322 0 1121800 -521.35334 -521.35334 4.5244313 3.6478713 2.2274585 7.6979642 -521.35334 0 1121900 -521.35335 -521.35335 0.85122627 0.84021484 2.4940882 -0.7806242 -521.35335 0 1122000 -521.35335 -521.35335 0.68135771 0.17132133 0.45846504 1.4142868 -521.35335 0 1122100 -521.35335 -521.35335 0.0053067462 -0.024702857 0.019353677 0.021269419 -521.35335 0 1122200 -521.35335 -521.35335 -1.2852622e-05 -1.7415372e-05 -8.6919251e-06 -1.2450571e-05 -521.35335 0 1122300 -521.35335 -521.35335 -2.3920941e-07 -1.6192168e-07 -3.2581095e-07 -2.2989561e-07 -521.35335 0 1122373 -521.35335 -521.35335 -5.1488229e-09 -1.0226651e-08 -9.2737782e-10 -4.2924395e-09 -521.35335 0 Loop time of 0.821457 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.352026589 -521.35334989 -521.35334989 Force two-norm initial, final = 0.57551 2.34761e-11 Force max component initial, final = 0.500824 7.64507e-12 Final line search alpha, max atom move = 1 7.64507e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67533 | 0.67533 | 0.67533 | 0.0 | 82.21 Neigh | 0.049622 | 0.049622 | 0.049622 | 0.0 | 6.04 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 3.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.07076 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 : 1122373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122373 -521.34088 -521.34088 95.240169 -279.46782 -11.654424 576.84276 -521.34088 0 1122400 -521.34302 -521.34302 -23.810851 -22.852446 -43.927495 -4.6526111 -521.34302 0 1122500 -521.34311 -521.34311 0.095074594 2.524191 -1.7663112 -0.47265595 -521.34311 0 1122600 -521.34311 -521.34311 0.93820754 1.5788391 0.97617012 0.25961339 -521.34311 0 1122700 -521.34311 -521.34311 0.020569526 0.060661737 0.016739142 -0.015692302 -521.34311 0 1122800 -521.34311 -521.34311 -0.039914597 -0.027477705 -0.04886132 -0.043404766 -521.34311 0 1122900 -521.34311 -521.34311 1.0329869e-05 1.4360138e-05 3.5723223e-06 1.3057147e-05 -521.34311 0 1123000 -521.34311 -521.34311 1.0810565e-07 6.7124809e-08 6.6748461e-08 1.9044369e-07 -521.34311 0 1123025 -521.34311 -521.34311 -3.0780861e-07 -2.552121e-07 -2.3831305e-07 -4.2990069e-07 -521.34311 0 Loop time of 0.751303 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.340879451 -521.343114161 -521.343114161 Force two-norm initial, final = 0.522745 4.1425e-10 Force max component initial, final = 0.431209 3.21332e-10 Final line search alpha, max atom move = 1 3.21332e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64296 | 0.64296 | 0.64296 | 0.0 | 85.58 Neigh | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.36 Comm | 0.021937 | 0.021937 | 0.021937 | 0.0 | 2.92 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06784 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1123025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123025 -521.32372 -521.32372 127.51512 -177.58143 17.875666 542.25112 -521.32372 0 1123100 -521.32575 -521.32575 -29.579898 -153.7538 14.728041 50.286068 -521.32575 0 1123200 -521.32577 -521.32577 0.18615882 0.086697738 0.20054878 0.27122993 -521.32577 0 1123300 -521.32577 -521.32577 0.106731 0.064462909 0.056936461 0.19879362 -521.32577 0 1123400 -521.32577 -521.32577 0.014049285 0.017722954 0.011652009 0.012772892 -521.32577 0 1123488 -521.32577 -521.32577 -3.9159475e-05 0.00080388881 0.00015363114 -0.0010749984 -521.32577 0 Loop time of 0.573143 on 1 procs for 463 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 = -521.323717208 -521.325769993 -521.325769993 Force two-norm initial, final = 0.473281 1.11514e-06 Force max component initial, final = 0.405392 8.0362e-07 Final line search alpha, max atom move = 1 8.0362e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46559 | 0.46559 | 0.46559 | 0.0 | 81.23 Neigh | 0.040122 | 0.040122 | 0.040122 | 0.0 | 7.00 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 3.08 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.08 Other | | 0.04925 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1123488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123488 -521.299 -521.299 197.61882 -34.890866 54.151305 573.59603 -521.299 0 1123500 -521.30066 -521.30066 -409.53383 -609.43762 -519.23508 -99.928797 -521.30066 0 1123600 -521.30086 -521.30086 14.205256 12.748245 12.587843 17.27968 -521.30086 0 1123700 -521.30086 -521.30086 0.77654315 1.1950184 0.58592947 0.54868155 -521.30086 0 1123800 -521.30086 -521.30086 0.30217348 0.69667565 0.26591017 -0.056065383 -521.30086 0 1123900 -521.30086 -521.30086 -0.24210994 -0.27126853 -0.23505155 -0.22000975 -521.30086 0 1124000 -521.30086 -521.30086 -0.21892028 -0.056224711 -0.20124919 -0.39928692 -521.30086 0 1124100 -521.30086 -521.30086 -0.051041721 -0.055013734 -0.084283601 -0.013827829 -521.30086 0 1124200 -521.30086 -521.30086 -0.8909182 -0.8953964 -0.84348294 -0.93387527 -521.30086 0 1124267 -521.30086 -521.30086 4.8112802e-05 -1.7753497e-05 7.405285e-05 8.8039053e-05 -521.30086 0 Loop time of 0.92727 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.298998183 -521.300864793 -521.300864793 Force two-norm initial, final = 0.473083 5.89323e-07 Force max component initial, final = 0.42887 1.47278e-07 Final line search alpha, max atom move = 1 1.47278e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7739 | 0.7739 | 0.7739 | 0.0 | 83.46 Neigh | 0.043645 | 0.043645 | 0.043645 | 0.0 | 4.71 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 2.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.08125 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124267 -521.26739 -521.26739 265.87017 58.718121 80.942064 657.95033 -521.26739 0 1124300 -521.269 -521.269 -29.788465 -14.636546 4.1579575 -78.886808 -521.269 0 1124400 -521.26904 -521.26904 2.1765182 2.2835754 2.3336542 1.912325 -521.26904 0 1124500 -521.26904 -521.26904 -0.20075283 -0.34749651 0.010808449 -0.26557042 -521.26904 0 1124600 -521.26904 -521.26904 -0.22454636 -0.17190641 -0.51258013 0.010847448 -521.26904 0 1124700 -521.26904 -521.26904 -0.024859583 0.057007862 -0.095538902 -0.036047708 -521.26904 0 1124800 -521.26904 -521.26904 0.13027104 0.089632824 0.16995644 0.13122385 -521.26904 0 1124900 -521.26904 -521.26904 -0.0071391693 0.021569782 -0.029453659 -0.013533632 -521.26904 0 1125000 -521.26904 -521.26904 -0.00021276425 -0.00012507157 -0.00037929776 -0.00013392342 -521.26904 0 1125016 -521.26904 -521.26904 -0.0014458875 -0.0021536205 -0.00062302961 -0.0015610123 -521.26904 0 Loop time of 0.896989 on 1 procs for 749 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 = -521.267388852 -521.269042436 -521.269042436 Force two-norm initial, final = 0.52738 2.66323e-06 Force max component initial, final = 0.491998 1.61067e-06 Final line search alpha, max atom move = 1 1.61067e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74407 | 0.74407 | 0.74407 | 0.0 | 82.95 Neigh | 0.047561 | 0.047561 | 0.047561 | 0.0 | 5.30 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 2.99 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07759 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125016 -521.23175 -521.23175 303.5158 89.367051 91.698779 729.48157 -521.23175 0 1125100 -521.23309 -521.23309 -74.92495 -69.270296 -91.096315 -64.408238 -521.23309 0 1125200 -521.23311 -521.23311 0.32884532 0.49104043 -0.083346493 0.57884201 -521.23311 0 1125300 -521.23311 -521.23311 0.013787689 0.013551204 -0.002805995 0.030617859 -521.23311 0 1125400 -521.23311 -521.23311 1.6795623e-05 -7.0067003e-06 3.8017177e-05 1.9376392e-05 -521.23311 0 1125484 -521.23311 -521.23311 -8.1614234e-08 -5.4979141e-08 -5.4841202e-08 -1.3502236e-07 -521.23311 0 Loop time of 0.591478 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.231747259 -521.233108268 -521.233108268 Force two-norm initial, final = 0.573099 1.16768e-10 Force max component initial, final = 0.545561 1.00975e-10 Final line search alpha, max atom move = 1 1.00975e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48077 | 0.48077 | 0.48077 | 0.0 | 81.28 Neigh | 0.041567 | 0.041567 | 0.041567 | 0.0 | 7.03 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 3.06 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.05042 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1125484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125484 -521.1967 -521.1967 314.59408 116.80644 95.902718 731.07309 -521.1967 0 1125500 -521.19754 -521.19754 -301.89433 -222.42642 -309.28128 -373.97529 -521.19754 0 1125600 -521.1977 -521.1977 -2.7612873 -7.3176055 -0.14307601 -0.82318032 -521.1977 0 1125700 -521.1977 -521.1977 -0.013892669 0.0025599067 0.05407337 -0.098311282 -521.1977 0 1125800 -521.1977 -521.1977 -0.32190891 0.10680598 -0.22836726 -0.84416543 -521.1977 0 1125900 -521.1977 -521.1977 -0.093715478 -0.080598527 -0.10261664 -0.097931271 -521.1977 0 1126000 -521.1977 -521.1977 -0.15699498 -0.1058188 -0.22034233 -0.14482382 -521.1977 0 1126050 -521.1977 -521.1977 -0.023456308 0.016000123 -0.039334809 -0.047034238 -521.1977 0 Loop time of 0.683714 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.196702725 -521.197698501 -521.197698501 Force two-norm initial, final = 0.570083 5.00707e-05 Force max component initial, final = 0.546829 3.51792e-05 Final line search alpha, max atom move = 1 3.51792e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57739 | 0.57739 | 0.57739 | 0.0 | 84.45 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 3.83 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.89 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.05968 | | | 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 = 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 : 1126050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126050 -521.16761 -521.16761 318.34201 190.90321 91.067373 673.05544 -521.16761 0 1126100 -521.16823 -521.16823 7.0315201 5.2603732 12.151128 3.6830594 -521.16823 0 1126200 -521.16826 -521.16826 -0.87996194 -0.88804645 -0.87249644 -0.87934294 -521.16826 0 1126300 -521.16826 -521.16826 0.0012005427 -0.0060063037 0.0085740391 0.0010338927 -521.16826 0 1126400 -521.16826 -521.16826 -0.00010885899 -0.00010472883 -9.2819926e-05 -0.0001290282 -521.16826 0 1126500 -521.16826 -521.16826 2.0747919e-08 3.1909223e-08 2.1082709e-08 9.2518267e-09 -521.16826 0 1126542 -521.16826 -521.16826 -6.3058169e-09 1.574058e-09 -1.6030084e-08 -4.4614243e-09 -521.16826 0 Loop time of 0.615383 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.167612745 -521.168256643 -521.168256643 Force two-norm initial, final = 0.534152 1.49245e-11 Force max component initial, final = 0.503503 1.1994e-11 Final line search alpha, max atom move = 1 1.1994e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50258 | 0.50258 | 0.50258 | 0.0 | 81.67 Neigh | 0.041058 | 0.041058 | 0.041058 | 0.0 | 6.67 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.03 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.05249 | | | 8.53 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: 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 = 79 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 : 1126542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126542 -521.14913 -521.14913 320.76388 305.04839 60.454405 596.78886 -521.14913 0 1126600 -521.1495 -521.1495 4.1228246 2.7201266 6.7858958 2.8624512 -521.1495 0 1126700 -521.14951 -521.14951 0.096258245 0.18532096 -0.016718122 0.1201719 -521.14951 0 1126800 -521.14951 -521.14951 -0.0023661152 -0.049960999 -0.017322324 0.060184978 -521.14951 0 1126900 -521.14951 -521.14951 4.9103372e-05 0.00026280947 -0.00011561632 1.1696609e-07 -521.14951 0 1127000 -521.14951 -521.14951 2.2908358e-08 1.1167355e-08 6.4382455e-08 -6.8247369e-09 -521.14951 0 1127065 -521.14951 -521.14951 1.3048994e-08 -1.9677528e-08 3.1909796e-08 2.6914713e-08 -521.14951 0 Loop time of 0.609771 on 1 procs for 523 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 = -521.149126408 -521.149509909 -521.149509909 Force two-norm initial, final = 0.506424 3.46352e-11 Force max component initial, final = 0.446508 2.38788e-11 Final line search alpha, max atom move = 1 2.38788e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 82.87 Neigh | 0.033576 | 0.033576 | 0.033576 | 0.0 | 5.51 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.0519 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1127065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127065 -521.14322 -521.14322 300.00799 402.12281 4.8525183 493.04865 -521.14322 0 1127100 -521.14341 -521.14341 -4.3232713 -4.508199 -3.0533818 -5.4082332 -521.14341 0 1127200 -521.14343 -521.14343 -0.34465172 -0.36967272 0.184774 -0.84905644 -521.14343 0 1127300 -521.14343 -521.14343 -1.7539075 -2.3295779 -1.4212179 -1.5109266 -521.14343 0 1127400 -521.14343 -521.14343 -0.43311196 -0.31928571 -0.34398125 -0.63606893 -521.14343 0 1127500 -521.14343 -521.14343 0.013868279 0.01892019 0.0019122222 0.020772425 -521.14343 0 1127600 -521.14343 -521.14343 -0.0020383039 -0.0023618172 -0.0018866787 -0.0018664158 -521.14343 0 1127700 -521.14343 -521.14343 -1.1252951e-05 -2.6234726e-05 1.0990107e-05 -1.8514235e-05 -521.14343 0 1127800 -521.14343 -521.14343 1.5908031e-08 7.0100814e-08 -3.8815525e-08 1.6438804e-08 -521.14343 0 1127825 -521.14343 -521.14343 9.8429815e-08 1.5305051e-07 6.2015306e-08 8.0223628e-08 -521.14343 0 Loop time of 0.882087 on 1 procs for 760 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 = -521.143217573 -521.143434161 -521.143434161 Force two-norm initial, final = 0.477895 1.39241e-10 Force max component initial, final = 0.368936 1.14526e-10 Final line search alpha, max atom move = 1 1.14526e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75088 | 0.75088 | 0.75088 | 0.0 | 85.13 Neigh | 0.026244 | 0.026244 | 0.026244 | 0.0 | 2.98 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 2.97 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07778 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1127825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127825 -521.14808 -521.14808 218.09751 406.69089 -57.48714 305.08879 -521.14808 0 1127900 -521.14824 -521.14824 4.6997308 4.9493678 2.555452 6.5943727 -521.14824 0 1128000 -521.14824 -521.14824 3.0305917 3.2742721 4.717168 1.1003352 -521.14824 0 1128100 -521.14824 -521.14824 2.0494687 3.4211895 1.998568 0.72864864 -521.14824 0 1128200 -521.14824 -521.14824 -0.69678832 -0.63963448 -1.1705131 -0.28021737 -521.14824 0 1128300 -521.14824 -521.14824 0.31679002 0.18494162 0.30229461 0.46313382 -521.14824 0 1128400 -521.14824 -521.14824 0.42193591 0.64896895 0.53155527 0.08528352 -521.14824 0 1128500 -521.14824 -521.14824 0.090650991 0.088508329 0.067156684 0.11628796 -521.14824 0 1128600 -521.14824 -521.14824 -0.001010141 0.089380235 0.046837102 -0.13924776 -521.14824 0 1128700 -521.14824 -521.14824 3.8691248e-06 5.0646355e-06 -4.4127797e-06 1.0955519e-05 -521.14824 0 1128800 -521.14824 -521.14824 -9.0738684e-08 -1.1291065e-07 -8.369188e-08 -7.5613522e-08 -521.14824 0 Loop time of 1.10073 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 = -521.148075694 -521.148238448 -521.148238448 Force two-norm initial, final = 0.38687 1.59045e-10 Force max component initial, final = 0.304347 8.44938e-11 Final line search alpha, max atom move = 1 8.44938e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95676 | 0.95676 | 0.95676 | 0.0 | 86.92 Neigh | 0.013654 | 0.013654 | 0.013654 | 0.0 | 1.24 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 2.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.09 Other | | 0.09823 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1128800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128800 -521.15941 -521.15941 56.131002 282.06286 -120.88629 7.2164349 -521.15941 0 1128900 -521.1598 -521.1598 2.0076186 0.99436175 0.23583472 4.7926595 -521.1598 0 1129000 -521.15981 -521.15981 0.64288052 1.132121 0.36889663 0.42762396 -521.15981 0 1129100 -521.15981 -521.15981 -0.010279024 -0.0099948206 -0.010966441 -0.0098758092 -521.15981 0 1129200 -521.15981 -521.15981 6.8725382e-07 -3.3648951e-05 0.00043332787 -0.00039761716 -521.15981 0 1129300 -521.15981 -521.15981 -3.2156343e-07 -2.5471153e-07 -3.4485278e-07 -3.6512597e-07 -521.15981 0 1129314 -521.15981 -521.15981 -6.3771002e-08 -2.0980284e-08 -1.0111696e-07 -6.9215763e-08 -521.15981 0 Loop time of 0.602679 on 1 procs for 514 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 = -521.159405194 -521.159805442 -521.159805442 Force two-norm initial, final = 0.246251 1.00705e-10 Force max component initial, final = 0.211093 7.56773e-11 Final line search alpha, max atom move = 1 7.56773e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52305 | 0.52305 | 0.52305 | 0.0 | 86.79 Neigh | 0.0065095 | 0.0065095 | 0.0065095 | 0.0 | 1.08 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.05481 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129314 -521.17349 -521.17349 -147.26177 93.252063 -181.84777 -353.1896 -521.17349 0 1129400 -521.17463 -521.17463 2.1402379 3.9463152 2.2827971 0.19160156 -521.17463 0 1129500 -521.17463 -521.17463 -5.7685423 -6.650234 -4.3522033 -6.3031895 -521.17463 0 1129600 -521.17463 -521.17463 0.97450632 2.1342409 0.45579978 0.33347831 -521.17463 0 1129700 -521.17463 -521.17463 0.0085962919 -0.0052143733 0.026847494 0.0041557548 -521.17463 0 1129741 -521.17463 -521.17463 0.0031499637 -0.010473458 0.02210243 -0.0021790813 -521.17463 0 Loop time of 0.501963 on 1 procs for 427 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 = -521.173489649 -521.174634882 -521.174634882 Force two-norm initial, final = 0.331658 4.38594e-05 Force max component initial, final = 0.264316 1.65391e-05 Final line search alpha, max atom move = 1 1.65391e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41113 | 0.41113 | 0.41113 | 0.0 | 81.90 Neigh | 0.033298 | 0.033298 | 0.033298 | 0.0 | 6.63 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 3.00 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.04198 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1129741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129741 -521.18961 -521.18961 -308.20382 -24.409597 -218.45566 -681.7462 -521.18961 0 1129800 -521.19178 -521.19178 19.813984 -8.0183482 52.484587 14.975712 -521.19178 0 1129900 -521.19187 -521.19187 0.57273811 1.0773625 -0.36011751 1.0009694 -521.19187 0 1130000 -521.19187 -521.19187 1.342048 2.071966 1.0426468 0.91153139 -521.19187 0 1130100 -521.19188 -521.19188 -1.848235 -2.947105 -2.3170823 -0.28051769 -521.19188 0 1130200 -521.19188 -521.19188 0.27609476 0.79420962 0.30392885 -0.26985421 -521.19188 0 1130300 -521.19188 -521.19188 0.021775696 0.011479586 0.023830943 0.030016558 -521.19188 0 1130400 -521.19188 -521.19188 0.085016702 0.026154584 -0.002947596 0.23184312 -521.19188 0 1130500 -521.19188 -521.19188 0.015946403 0.02185053 0.0088196288 0.017169051 -521.19188 0 1130600 -521.19188 -521.19188 8.0336721e-06 -1.8868382e-05 -1.6816382e-05 5.978578e-05 -521.19188 0 1130700 -521.19188 -521.19188 -5.9753107e-08 -1.6297789e-07 1.0305088e-07 -1.1933232e-07 -521.19188 0 1130726 -521.19188 -521.19188 6.8315347e-08 7.4895417e-08 5.4976303e-08 7.507432e-08 -521.19188 0 Loop time of 1.17492 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.189606847 -521.191875536 -521.191875536 Force two-norm initial, final = 0.561195 1.10913e-10 Force max component initial, final = 0.51013 5.61785e-11 Final line search alpha, max atom move = 1 5.61785e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9976 | 0.9976 | 0.9976 | 0.0 | 84.91 Neigh | 0.038779 | 0.038779 | 0.038779 | 0.0 | 3.30 Comm | 0.033867 | 0.033867 | 0.033867 | 0.0 | 2.88 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.1034 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1130726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130726 -521.20944 -521.20944 -370.736 -10.761527 -208.01632 -893.43014 -521.20944 0 1130800 -521.21256 -521.21256 -26.162093 -0.18367702 -50.305902 -27.996698 -521.21256 0 1130900 -521.21269 -521.21269 1.9486207 3.8454433 1.3026582 0.69776063 -521.21269 0 1131000 -521.21269 -521.21269 2.2753993 2.5012809 3.7848536 0.54006332 -521.21269 0 1131100 -521.21269 -521.21269 6.5925188 4.8591655 9.2163507 5.7020402 -521.21269 0 1131200 -521.21269 -521.21269 0.61552292 0.25661705 0.2136174 1.3763343 -521.21269 0 1131300 -521.21269 -521.21269 0.49263364 0.67922103 0.64831204 0.15036784 -521.21269 0 1131400 -521.21269 -521.21269 0.48734869 0.18465916 0.51328051 0.7641064 -521.21269 0 1131465 -521.21269 -521.21269 0.019086543 -0.0022613892 0.023582997 0.035938021 -521.21269 0 Loop time of 0.897383 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.209440821 -521.212691104 -521.212691104 Force two-norm initial, final = 0.712603 5.24011e-05 Force max component initial, final = 0.66838 2.68877e-05 Final line search alpha, max atom move = 1 2.68877e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75964 | 0.75964 | 0.75964 | 0.0 | 84.65 Neigh | 0.03225 | 0.03225 | 0.03225 | 0.0 | 3.59 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 2.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07854 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1131465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131465 -521.23403 -521.23403 -336.90892 74.714381 -138.54355 -946.8976 -521.23403 0 1131500 -521.23735 -521.23735 -17.650054 3.3505138 -46.676685 -9.6239903 -521.23735 0 1131600 -521.23763 -521.23763 -2.3536362 -3.5068955 -2.7014054 -0.85260763 -521.23763 0 1131700 -521.23764 -521.23764 0.21843258 -0.78967664 -0.3505408 1.7955152 -521.23764 0 1131800 -521.23764 -521.23764 0.00089348069 -0.0004308096 0.0061502716 -0.0030390199 -521.23764 0 1131900 -521.23764 -521.23764 2.1283493e-05 2.2110116e-05 1.9559711e-05 2.2180651e-05 -521.23764 0 1132000 -521.23764 -521.23764 6.1589011e-09 -1.9563272e-08 3.2161786e-08 5.8781887e-09 -521.23764 0 1132079 -521.23764 -521.23764 -8.0123154e-10 -7.1979793e-09 1.0756791e-08 -5.962506e-09 -521.23764 0 Loop time of 0.778013 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 = -521.234032984 -521.23763736 -521.23763736 Force two-norm initial, final = 0.746041 1.39172e-11 Force max component initial, final = 0.70819 8.04281e-12 Final line search alpha, max atom move = 1 8.04281e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63845 | 0.63845 | 0.63845 | 0.0 | 82.06 Neigh | 0.048633 | 0.048633 | 0.048633 | 0.0 | 6.25 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 3.00 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06673 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132079 -521.26129 -521.26129 -247.37243 135.48018 -23.916966 -853.68051 -521.26129 0 1132100 -521.26408 -521.26408 133.17415 -20.494214 412.14098 7.8756847 -521.26408 0 1132200 -521.26454 -521.26454 -0.040994702 3.4989241 -0.93180788 -2.6901004 -521.26454 0 1132300 -521.26454 -521.26454 -0.70542401 -0.31102616 -1.1011578 -0.70408808 -521.26454 0 1132400 -521.26454 -521.26454 -0.23729202 -0.63644784 -0.069650465 -0.0057777557 -521.26454 0 1132500 -521.26454 -521.26454 -0.00044345694 0.0051162865 0.0062918788 -0.012738536 -521.26454 0 1132600 -521.26454 -521.26454 4.1137788e-07 -1.8541516e-06 4.2920722e-06 -1.203787e-06 -521.26454 0 1132700 -521.26454 -521.26454 3.8879807e-08 5.8229921e-08 6.8505051e-08 -1.0095552e-08 -521.26454 0 1132743 -521.26454 -521.26454 6.6167023e-09 9.7912461e-09 8.4139684e-09 1.6448924e-09 -521.26454 0 Loop time of 0.798507 on 1 procs for 664 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 = -521.261292645 -521.264542111 -521.264542111 Force two-norm initial, final = 0.676461 1.30076e-11 Force max component initial, final = 0.638305 7.31859e-12 Final line search alpha, max atom move = 1 7.31859e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67019 | 0.67019 | 0.67019 | 0.0 | 83.93 Neigh | 0.03548 | 0.03548 | 0.03548 | 0.0 | 4.44 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 2.94 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06857 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1132743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132743 -521.28661 -521.28661 -137.36231 161.64696 104.84499 -678.57889 -521.28661 0 1132800 -521.28898 -521.28898 -27.178883 -24.349115 -41.290134 -15.897402 -521.28898 0 1132900 -521.28905 -521.28905 -5.8061607 -21.837534 -7.7429947 12.162046 -521.28905 0 1133000 -521.28905 -521.28905 0.017399973 -0.002773217 0.022827964 0.032145173 -521.28905 0 1133100 -521.28905 -521.28905 0.031437775 -0.023571834 0.06684667 0.051038491 -521.28905 0 1133200 -521.28905 -521.28905 2.9127125e-06 5.7376585e-05 -3.5874487e-06 -4.5050998e-05 -521.28905 0 1133300 -521.28905 -521.28905 1.2475193e-08 4.1681992e-08 5.1083241e-09 -9.3647366e-09 -521.28905 0 1133346 -521.28905 -521.28905 -3.024755e-08 -3.7320334e-08 -1.7830818e-08 -3.5591498e-08 -521.28905 0 Loop time of 0.779865 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.286605349 -521.289050052 -521.289050052 Force two-norm initial, final = 0.556633 4.36515e-11 Force max component initial, final = 0.507267 2.78913e-11 Final line search alpha, max atom move = 1 2.78913e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64646 | 0.64646 | 0.64646 | 0.0 | 82.89 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 5.41 Comm | 0.023081 | 0.023081 | 0.023081 | 0.0 | 2.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.06729 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1133346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133346 -521.30668 -521.30668 -38.923458 186.18261 206.57179 -509.52478 -521.30668 0 1133400 -521.30819 -521.30819 -92.045696 -93.229195 -77.548992 -105.3589 -521.30819 0 1133500 -521.30821 -521.30821 1.1963455 -1.0922857 0.3368616 4.3444605 -521.30821 0 1133600 -521.30821 -521.30821 0.57811088 1.8697388 -0.25051638 0.11511021 -521.30821 0 1133700 -521.30821 -521.30821 -1.0100322 -2.6305354 -0.40225217 0.0026907886 -521.30821 0 1133800 -521.30821 -521.30821 -0.0058083414 0.14036561 -0.076844236 -0.080946401 -521.30821 0 1133900 -521.30821 -521.30821 0.0058798954 0.0084498279 0.0044557149 0.0047341433 -521.30821 0 1133903 -521.30821 -521.30821 -0.0039326005 -0.0039858375 -0.0044712784 -0.0033406858 -521.30821 0 Loop time of 0.678476 on 1 procs for 557 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 = -521.30668262 -521.308210569 -521.308210569 Force two-norm initial, final = 0.45631 5.13872e-06 Force max component initial, final = 0.380828 3.34129e-06 Final line search alpha, max atom move = 1 3.34129e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56448 | 0.56448 | 0.56448 | 0.0 | 83.20 Neigh | 0.034751 | 0.034751 | 0.034751 | 0.0 | 5.12 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.94 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.05854 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1133903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133903 -521.32279 -521.32279 -7.4668997 102.12254 260.54669 -385.06992 -521.32279 0 1134000 -521.32355 -521.32355 -0.67379405 -0.89182636 -0.56801284 -0.56154294 -521.32355 0 1134100 -521.32355 -521.32355 -0.39910625 -0.31141318 -0.42964311 -0.45626245 -521.32355 0 1134200 -521.32355 -521.32355 -0.67513515 -0.48648239 0.0085723651 -1.5474954 -521.32355 0 1134300 -521.32355 -521.32355 -0.088008586 -0.10049758 -0.068425454 -0.095102723 -521.32355 0 1134313 -521.32355 -521.32355 0.2151302 0.14319853 0.22554069 0.27665137 -521.32355 0 Loop time of 0.529993 on 1 procs for 410 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 = -521.322788438 -521.323550791 -521.323550791 Force two-norm initial, final = 0.368472 0.000352306 Force max component initial, final = 0.287773 0.000206773 Final line search alpha, max atom move = 1 0.000206773 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43769 | 0.43769 | 0.43769 | 0.0 | 82.58 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 5.79 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.96 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04541 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1134313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134313 -521.33912 -521.33912 -53.641608 -158.56215 262.72491 -265.08758 -521.33912 0 1134400 -521.33936 -521.33936 2.4572469 8.4101693 -7.3197997 6.2813712 -521.33936 0 1134500 -521.33936 -521.33936 1.9950844 1.2636333 5.3766026 -0.65498277 -521.33936 0 1134600 -521.33936 -521.33936 1.2884816 -0.574772 2.2608189 2.179398 -521.33936 0 1134700 -521.33937 -521.33937 -0.73219807 -0.45972924 -0.55922596 -1.177639 -521.33937 0 1134777 -521.33937 -521.33937 0.027407189 0.010724617 0.073295355 -0.001798405 -521.33937 0 Loop time of 0.537593 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.339115182 -521.339365205 -521.339365205 Force two-norm initial, final = 0.30704 6.64039e-05 Force max component initial, final = 0.19809 5.47615e-05 Final line search alpha, max atom move = 1 5.47615e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44906 | 0.44906 | 0.44906 | 0.0 | 83.53 Neigh | 0.027258 | 0.027258 | 0.027258 | 0.0 | 5.07 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 2.93 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04498 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1134777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134777 -521.35759 -521.35759 -106.29113 -445.14892 212.96479 -86.689252 -521.35759 0 1134800 -521.35764 -521.35764 24.426323 23.202451 12.212215 37.864302 -521.35764 0 1134900 -521.35765 -521.35765 -0.47507705 -0.38013213 -0.38645226 -0.65864677 -521.35765 0 1135000 -521.35765 -521.35765 0.93523359 1.3463032 0.57867499 0.88072254 -521.35765 0 1135100 -521.35765 -521.35765 -0.047192163 0.037193131 -0.25532043 0.076550812 -521.35765 0 1135200 -521.35765 -521.35765 0.00086390905 -0.013800712 0.0085909212 0.0078015182 -521.35765 0 1135300 -521.35765 -521.35765 -6.5525036e-07 -3.64686e-07 -5.1830761e-06 3.582011e-06 -521.35765 0 1135400 -521.35765 -521.35765 7.1762814e-10 2.0503543e-08 -1.9190249e-08 8.3959087e-10 -521.35765 0 1135426 -521.35765 -521.35765 -6.7217219e-10 3.0951793e-09 2.2999121e-09 -7.411608e-09 -521.35765 0 Loop time of 0.744453 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.357590375 -521.357645803 -521.357645803 Force two-norm initial, final = 0.37481 7.04471e-12 Force max component initial, final = 0.332621 5.53791e-12 Final line search alpha, max atom move = 1 5.53791e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65161 | 0.65161 | 0.65161 | 0.0 | 87.53 Neigh | 0.0054531 | 0.0054531 | 0.0054531 | 0.0 | 0.73 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06589 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1135426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135426 -521.37552 -521.37552 -84.444841 -536.1957 124.13631 158.72487 -521.37552 0 1135500 -521.37583 -521.37583 -5.1631581 -3.0618435 -2.9284907 -9.4991401 -521.37583 0 1135600 -521.37584 -521.37584 -2.7108232 2.0722774 -6.6297322 -3.5750149 -521.37584 0 1135700 -521.37584 -521.37584 -1.0320936 -2.1119286 -0.24258522 -0.74176698 -521.37584 0 1135800 -521.37584 -521.37584 -0.83121266 -1.0583182 -0.89735227 -0.53796746 -521.37584 0 1135900 -521.37584 -521.37584 -7.5266479e-05 0.00052302577 -0.00011441327 -0.00063441194 -521.37584 0 1135968 -521.37584 -521.37584 -2.1932845e-08 -4.1035028e-08 1.2677242e-08 -3.7440751e-08 -521.37584 0 Loop time of 0.670749 on 1 procs for 542 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 = -521.375524312 -521.375839059 -521.375839059 Force two-norm initial, final = 0.433382 2.02705e-10 Force max component initial, final = 0.40064 5.62591e-11 Final line search alpha, max atom move = 1 5.62591e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55922 | 0.55922 | 0.55922 | 0.0 | 83.37 Neigh | 0.032615 | 0.032615 | 0.032615 | 0.0 | 4.86 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.05799 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1135968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135968 -521.38861 -521.38861 -13.222282 -447.74957 25.634959 382.44777 -521.38861 0 1136000 -521.38953 -521.38953 18.372973 -21.24911 28.998405 47.369624 -521.38953 0 1136100 -521.38956 -521.38956 -0.25528992 -0.2468527 -0.30487177 -0.21414529 -521.38956 0 1136200 -521.38956 -521.38956 -0.10671313 -0.14301841 -0.11934327 -0.057777723 -521.38956 0 1136300 -521.38956 -521.38956 0.00018902711 -0.00017822481 -2.4866134e-06 0.00074779276 -521.38956 0 1136400 -521.38956 -521.38956 9.1218315e-08 -2.2723887e-08 -2.6006648e-07 5.5644531e-07 -521.38956 0 1136411 -521.38956 -521.38956 -1.3851583e-08 -6.4047094e-08 4.5611557e-09 1.7931191e-08 -521.38956 0 Loop time of 0.558039 on 1 procs for 443 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 = -521.388612876 -521.389562159 -521.389562159 Force two-norm initial, final = 0.4576 9.57381e-11 Force max component initial, final = 0.33456 4.78663e-11 Final line search alpha, max atom move = 1 4.78663e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46375 | 0.46375 | 0.46375 | 0.0 | 83.10 Neigh | 0.029134 | 0.029134 | 0.029134 | 0.0 | 5.22 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 2.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.09 Other | | 0.04819 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1136411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136411 -521.3947 -521.3947 28.900334 -359.10221 -48.743458 494.54667 -521.3947 0 1136500 -521.39622 -521.39622 10.835505 -8.2857448 17.133172 23.659088 -521.39622 0 1136600 -521.39622 -521.39622 0.76421902 -0.014906278 0.89388972 1.4136736 -521.39622 0 1136700 -521.39622 -521.39622 0.094197727 0.054156182 0.21297443 0.015462567 -521.39622 0 1136800 -521.39622 -521.39622 -0.092297992 0.038384253 -0.37196569 0.056687463 -521.39622 0 1136900 -521.39622 -521.39622 9.6219069e-07 -3.039922e-05 3.2625948e-06 3.0023197e-05 -521.39622 0 1137000 -521.39622 -521.39622 -1.7920006e-08 -1.8299293e-08 -1.702695e-08 -1.8433775e-08 -521.39622 0 1137038 -521.39622 -521.39622 -3.5445462e-08 -6.1799537e-08 -1.9267848e-08 -2.5269001e-08 -521.39622 0 Loop time of 0.740604 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.394695551 -521.396218565 -521.396218565 Force two-norm initial, final = 0.486676 5.29013e-11 Force max component initial, final = 0.369549 4.61891e-11 Final line search alpha, max atom move = 1 4.61891e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63955 | 0.63955 | 0.63955 | 0.0 | 86.35 Neigh | 0.01445 | 0.01445 | 0.01445 | 0.0 | 1.95 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 2.78 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.06526 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1137038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137038 -521.39304 -521.39304 58.117911 -280.78482 -66.095594 521.23415 -521.39304 0 1137100 -521.39484 -521.39484 69.624378 75.27728 67.27298 66.322875 -521.39484 0 1137200 -521.39486 -521.39486 -0.45223065 -1.2244566 -1.1255968 0.99336142 -521.39486 0 1137277 -521.39486 -521.39486 0.015120448 0.036519582 0.014533219 -0.0056914579 -521.39486 0 Loop time of 0.309207 on 1 procs for 239 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 = -521.393037655 -521.394856477 -521.394856477 Force two-norm initial, final = 0.482787 4.88114e-05 Force max component initial, final = 0.389523 2.72964e-05 Final line search alpha, max atom move = 1 2.72964e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24543 | 0.24543 | 0.24543 | 0.0 | 79.37 Neigh | 0.027954 | 0.027954 | 0.027954 | 0.0 | 9.04 Comm | 0.0097079 | 0.0097079 | 0.0097079 | 0.0 | 3.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.08 Other | | 0.02583 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1137277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137277 -521.38245 -521.38245 135.16973 -124.0801 -25.75837 555.34767 -521.38245 0 1137300 -521.38433 -521.38433 47.186259 203.86557 89.216006 -151.5228 -521.38433 0 1137400 -521.38443 -521.38443 -1.7152492 -2.1183852 -2.0532924 -0.97406993 -521.38443 0 1137500 -521.38443 -521.38443 0.070290084 0.069929211 0.069238121 0.07170292 -521.38443 0 1137600 -521.38443 -521.38443 0.00011233174 -0.00055303256 0.00066938597 0.00022064181 -521.38443 0 1137700 -521.38443 -521.38443 -2.0140755e-07 1.9135579e-06 -2.0403433e-07 -2.3137462e-06 -521.38443 0 1137800 -521.38443 -521.38443 3.9359806e-07 4.64342e-07 3.5288377e-07 3.6356842e-07 -521.38443 0 1137830 -521.38443 -521.38443 -2.5579011e-08 -4.5541304e-08 3.517984e-09 -3.4713713e-08 -521.38443 0 Loop time of 0.659315 on 1 procs for 553 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 = -521.382454846 -521.38442903 -521.38442903 Force two-norm initial, final = 0.469994 4.31567e-11 Force max component initial, final = 0.415052 3.40418e-11 Final line search alpha, max atom move = 1 3.40418e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5534 | 0.5534 | 0.5534 | 0.0 | 83.94 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 4.36 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.0572 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 1137830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137830 -521.3619 -521.3619 242.71714 47.199361 35.21744 645.73463 -521.3619 0 1137900 -521.36394 -521.36394 11.477157 31.98376 -5.8066705 8.2543802 -521.36394 0 1138000 -521.36396 -521.36396 -1.6912198 -1.422659 -0.4207951 -3.2302052 -521.36396 0 1138100 -521.36396 -521.36396 0.97335057 0.61334931 0.87511816 1.4315842 -521.36396 0 1138200 -521.36396 -521.36396 -0.16519102 -0.17049177 -0.12516929 -0.19991198 -521.36396 0 1138300 -521.36396 -521.36396 -0.0031859151 0.0072986639 -0.025874698 0.0090182885 -521.36396 0 1138367 -521.36396 -521.36396 0.043558586 -0.020602982 0.081180628 0.07009811 -521.36396 0 Loop time of 0.636226 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.361903763 -521.363957829 -521.363957829 Force two-norm initial, final = 0.524799 9.04571e-05 Force max component initial, final = 0.482653 6.06877e-05 Final line search alpha, max atom move = 1 6.06877e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53038 | 0.53038 | 0.53038 | 0.0 | 83.36 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 5.21 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 2.93 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.0534 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1138367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138367 -521.33202 -521.33202 343.45641 161.75802 93.375898 775.2353 -521.33202 0 1138400 -521.33395 -521.33395 68.774763 87.154249 97.568316 21.601723 -521.33395 0 1138500 -521.33405 -521.33405 -1.3371767 -1.9936895 -1.0309764 -0.98686415 -521.33405 0 1138600 -521.33406 -521.33406 0.046079568 -0.035425456 0.10465874 0.069005423 -521.33406 0 1138700 -521.33406 -521.33406 0.00012831423 -0.00020297733 -0.00083887168 0.0014267917 -521.33406 0 1138800 -521.33406 -521.33406 1.088615e-07 1.0012579e-07 9.8976756e-08 1.2748196e-07 -521.33406 0 1138814 -521.33406 -521.33406 4.3489097e-08 5.6276539e-08 3.4796223e-08 3.9394529e-08 -521.33406 0 Loop time of 0.591766 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.33201984 -521.334056357 -521.334056357 Force two-norm initial, final = 0.626251 6.53666e-11 Force max component initial, final = 0.57952 4.20757e-11 Final line search alpha, max atom move = 1 4.20757e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46329 | 0.46329 | 0.46329 | 0.0 | 78.29 Neigh | 0.060862 | 0.060862 | 0.060862 | 0.0 | 10.28 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 3.16 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.04827 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138814 -521.29573 -521.29573 414.92814 225.60601 142.3923 876.78611 -521.29573 0 1138900 -521.29759 -521.29759 -3.3326683 -7.2057007 0.77910473 -3.5714091 -521.29759 0 1139000 -521.2976 -521.2976 17.018316 15.114943 17.249813 18.690193 -521.2976 0 1139100 -521.2976 -521.2976 -0.0043495017 -0.034828912 -0.0031025646 0.024882972 -521.2976 0 1139200 -521.2976 -521.2976 0.00010071898 -1.7016489e-05 -4.110947e-05 0.0003602829 -521.2976 0 1139300 -521.2976 -521.2976 -4.5864297e-09 -1.4585773e-08 1.5312911e-08 -1.4486427e-08 -521.2976 0 1139314 -521.2976 -521.2976 -4.9911969e-10 -1.1704661e-08 -4.51376e-09 1.4721062e-08 -521.2976 0 Loop time of 0.61868 on 1 procs for 500 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 = -521.295733125 -521.297603222 -521.297603222 Force two-norm initial, final = 0.70653 1.66064e-11 Force max component initial, final = 0.655534 1.10059e-11 Final line search alpha, max atom move = 1 1.10059e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51028 | 0.51028 | 0.51028 | 0.0 | 82.48 Neigh | 0.037102 | 0.037102 | 0.037102 | 0.0 | 6.00 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 2.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05233 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1139314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139314 -521.25771 -521.25771 434.5275 257.29467 175.19991 871.08792 -521.25771 0 1139400 -521.25918 -521.25918 -0.97758031 -1.1582569 -1.3866137 -0.38787032 -521.25918 0 1139500 -521.25918 -521.25918 -0.24293944 -0.2735205 -0.23154887 -0.22374894 -521.25918 0 1139600 -521.25918 -521.25918 -0.42853571 -0.51561928 0.43435628 -1.2043441 -521.25918 0 1139700 -521.25918 -521.25918 0.030680158 0.24980035 -0.038006462 -0.11975342 -521.25918 0 1139800 -521.25918 -521.25918 -0.3049731 -0.11422118 -0.45915434 -0.34154377 -521.25918 0 1139900 -521.25918 -521.25918 0.00049484292 0.0040735209 -0.002387326 -0.00020166614 -521.25918 0 1140000 -521.25918 -521.25918 0.00097341649 -0.00059706786 0.0023303654 0.0011869519 -521.25918 0 1140100 -521.25918 -521.25918 3.5478592e-06 -0.00013365474 9.0821807e-05 5.3476506e-05 -521.25918 0 1140147 -521.25918 -521.25918 -7.794159e-07 -8.2882588e-07 -1.3811576e-06 -1.2826424e-07 -521.25918 0 Loop time of 1.00135 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 = -521.257708348 -521.259184082 -521.259184082 Force two-norm initial, final = 0.706336 1.22225e-09 Force max component initial, final = 0.651388 1.03304e-09 Final line search alpha, max atom move = 1 1.03304e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86278 | 0.86278 | 0.86278 | 0.0 | 86.16 Neigh | 0.019247 | 0.019247 | 0.019247 | 0.0 | 1.92 Comm | 0.028365 | 0.028365 | 0.028365 | 0.0 | 2.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.09 Other | | 0.08987 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1140147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140147 -521.22302 -521.22302 395.25935 267.03267 173.19972 745.54567 -521.22302 0 1140200 -521.22392 -521.22392 10.129774 10.6091 10.634407 9.1458157 -521.22392 0 1140300 -521.22395 -521.22395 -0.39428271 -0.53181761 -0.63674383 -0.014286695 -521.22395 0 1140400 -521.22395 -521.22395 0.0056533989 0.024181663 -0.016783685 0.0095622183 -521.22395 0 1140500 -521.22395 -521.22395 -1.3053963e-07 2.3044315e-06 8.0648319e-07 -3.5025336e-06 -521.22395 0 1140575 -521.22395 -521.22395 1.8289537e-07 1.4262531e-07 1.8813846e-07 2.1792233e-07 -521.22395 0 Loop time of 0.524099 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223021913 -521.223946664 -521.223946664 Force two-norm initial, final = 0.615386 2.45573e-10 Force max component initial, final = 0.557607 1.62986e-10 Final line search alpha, max atom move = 1 1.62986e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42445 | 0.42445 | 0.42445 | 0.0 | 80.99 Neigh | 0.039197 | 0.039197 | 0.039197 | 0.0 | 7.48 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.0436 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1140575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140575 -521.19601 -521.19601 312.80732 251.65433 110.53245 576.23518 -521.19601 0 1140600 -521.19637 -521.19637 36.632896 35.030346 -10.395406 85.263748 -521.19637 0 1140700 -521.19645 -521.19645 -0.094130271 -0.02177192 -0.095544977 -0.16507391 -521.19645 0 1140800 -521.19645 -521.19645 -0.11143902 -0.16946392 -0.16176107 -0.0030920661 -521.19645 0 1140900 -521.19645 -521.19645 -0.001917577 -0.00078517667 -0.001674179 -0.0032933752 -521.19645 0 1141000 -521.19645 -521.19645 5.6913594e-06 8.0227688e-06 -7.5219272e-07 9.803502e-06 -521.19645 0 1141092 -521.19645 -521.19645 6.2132816e-08 4.7735062e-08 6.963378e-08 6.9029605e-08 -521.19645 0 Loop time of 0.633485 on 1 procs for 517 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 = -521.196008568 -521.196446622 -521.196446622 Force two-norm initial, final = 0.481904 8.96546e-11 Force max component initial, final = 0.431045 5.20971e-11 Final line search alpha, max atom move = 1 5.20971e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52919 | 0.52919 | 0.52919 | 0.0 | 83.54 Neigh | 0.029321 | 0.029321 | 0.029321 | 0.0 | 4.63 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05556 | | | 8.77 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: 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 = 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 : 1141092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141092 -521.17951 -521.17951 226.05703 236.4459 2.8845123 438.84068 -521.17951 0 1141100 -521.17961 -521.17961 6.6190936 -11.980608 26.034528 5.8033613 -521.17961 0 1141200 -521.17968 -521.17968 3.7604613 6.8192986 3.2290967 1.2329887 -521.17968 0 1141300 -521.17968 -521.17968 0.39691264 0.74688685 0.71038489 -0.26653383 -521.17968 0 1141400 -521.17968 -521.17968 0.1506768 0.1693516 0.089675361 0.19300344 -521.17968 0 1141500 -521.17968 -521.17968 0.0010763033 -0.0018433552 0.030692381 -0.025620116 -521.17968 0 1141565 -521.17968 -521.17968 -9.8679067e-06 2.0036144e-05 -2.1159857e-05 -2.8480007e-05 -521.17968 0 Loop time of 0.582377 on 1 procs for 473 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 = -521.179507146 -521.179684774 -521.179684774 Force two-norm initial, final = 0.374681 3.42718e-07 Force max component initial, final = 0.328308 6.3196e-08 Final line search alpha, max atom move = 1 6.3196e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48265 | 0.48265 | 0.48265 | 0.0 | 82.88 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 5.36 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 3.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.05041 | | | 8.66 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: 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 = 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 : 1141565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141565 -521.17414 -521.17414 160.96665 248.95429 -90.6262 324.57186 -521.17414 0 1141600 -521.17426 -521.17426 -111.54624 -114.02703 -75.734026 -144.87767 -521.17426 0 1141700 -521.17427 -521.17427 1.2009661 1.5900111 1.9683992 0.044487926 -521.17427 0 1141800 -521.17427 -521.17427 0.4268026 -0.37502413 0.16276024 1.4926717 -521.17427 0 1141900 -521.17427 -521.17427 1.1890171 0.84189424 1.3622656 1.3628914 -521.17427 0 1142000 -521.17427 -521.17427 -0.14215481 -0.13377565 -0.2034345 -0.089254295 -521.17427 0 1142027 -521.17427 -521.17427 0.031270182 0.017222478 0.043403133 0.033184936 -521.17427 0 Loop time of 0.579698 on 1 procs for 462 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.17414271 -521.174269836 -521.174269836 Force two-norm initial, final = 0.316901 4.46854e-05 Force max component initial, final = 0.242841 3.24777e-05 Final line search alpha, max atom move = 1 3.24777e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48641 | 0.48641 | 0.48641 | 0.0 | 83.91 Neigh | 0.023935 | 0.023935 | 0.023935 | 0.0 | 4.13 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.05176 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1142027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142027 -521.17791 -521.17791 92.715029 247.74332 -135.79676 166.19852 -521.17791 0 1142100 -521.17815 -521.17815 -0.73254273 -1.3064348 -1.9996982 1.1085048 -521.17815 0 1142200 -521.17815 -521.17815 0.083104255 0.33750573 -0.081912136 -0.006280828 -521.17815 0 1142300 -521.17815 -521.17815 0.29492015 0.38829936 0.17836068 0.31810041 -521.17815 0 1142400 -521.17815 -521.17815 -2.0484583 -2.254926 -1.6522524 -2.2381965 -521.17815 0 1142468 -521.17815 -521.17815 -0.012453299 -0.035288941 0.0056524848 -0.0077234402 -521.17815 0 Loop time of 0.535336 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 = -521.177913414 -521.178151847 -521.178151847 Force two-norm initial, final = 0.256148 3.08875e-05 Force max component initial, final = 0.185367 2.64025e-05 Final line search alpha, max atom move = 1 2.64025e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46104 | 0.46104 | 0.46104 | 0.0 | 86.12 Neigh | 0.0099156 | 0.0099156 | 0.0099156 | 0.0 | 1.85 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.85 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04859 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1142468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142468 -521.18713 -521.18713 -22.373303 165.40055 -150.2673 -82.253155 -521.18713 0 1142500 -521.18773 -521.18773 -2.2315889 0.030807445 -1.7962383 -4.929336 -521.18773 0 1142600 -521.18774 -521.18774 6.3628256 0.13113491 16.146694 2.8106476 -521.18774 0 1142700 -521.18774 -521.18774 3.3489426 3.0431045 7.8835071 -0.87978372 -521.18774 0 1142800 -521.18774 -521.18774 2.5921842 -0.33710152 2.8020622 5.311592 -521.18774 0 1142900 -521.18775 -521.18775 -1.049813 -0.93905675 -1.5843329 -0.62604941 -521.18775 0 1143000 -521.18775 -521.18775 0.5675802 0.92182853 0.38917069 0.39174139 -521.18775 0 1143100 -521.18775 -521.18775 0.065362086 0.17859784 0.12249287 -0.10500445 -521.18775 0 1143200 -521.18775 -521.18775 -0.1721896 -0.12777771 -0.225759 -0.1630321 -521.18775 0 1143300 -521.18775 -521.18775 -0.0014832169 -0.0054955809 0.0030410272 -0.0019950971 -521.18775 0 1143400 -521.18775 -521.18775 -0.00099213666 -0.00035877203 -0.0020073796 -0.0006102583 -521.18775 0 1143500 -521.18775 -521.18775 -0.00067405608 -0.00053698958 -0.0012501315 -0.00023504716 -521.18775 0 1143600 -521.18775 -521.18775 2.4264311e-06 4.0934982e-06 2.5677215e-06 6.1807347e-07 -521.18775 0 1143699 -521.18775 -521.18775 -8.2190973e-09 1.2372776e-09 -1.5071883e-08 -1.0822687e-08 -521.18775 0 Loop time of 1.3758 on 1 procs for 1231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.187133764 -521.187746363 -521.187746363 Force two-norm initial, final = 0.20705 2.74899e-11 Force max component initial, final = 0.123756 1.12769e-11 Final line search alpha, max atom move = 1 1.12769e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 86.55 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 1.50 Comm | 0.039157 | 0.039157 | 0.039157 | 0.0 | 2.85 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.09 Other | | 0.1237 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143699 -521.19878 -521.19878 -170.46586 30.491337 -155.89318 -385.99572 -521.19878 0 1143700 -521.19879 -521.19879 151.04848 267.22169 164.6585 21.265255 -521.19879 0 1143800 -521.20015 -521.20015 -0.22401218 -16.939434 9.3334426 6.9339554 -521.20015 0 1143900 -521.20015 -521.20015 6.1862395 6.1792021 4.9151184 7.4643981 -521.20015 0 1144000 -521.20016 -521.20016 -0.04993707 -0.1151462 -0.034316844 -0.00034816859 -521.20016 0 1144100 -521.20016 -521.20016 -0.00058139678 -0.0011636777 0.0059527658 -0.0065332785 -521.20016 0 1144200 -521.20016 -521.20016 -0.00054678514 -0.00045408986 -0.00040665399 -0.00077961158 -521.20016 0 1144300 -521.20016 -521.20016 -5.8157816e-06 -1.9448574e-05 -4.5775005e-06 6.5787292e-06 -521.20016 0 1144400 -521.20016 -521.20016 -1.1118973e-06 -1.0294832e-06 -1.0982062e-06 -1.2080026e-06 -521.20016 0 1144472 -521.20016 -521.20016 2.7001817e-08 4.8455725e-08 -8.5703664e-08 1.1825339e-07 -521.20016 0 Loop time of 0.922659 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.198777566 -521.200156909 -521.200156909 Force two-norm initial, final = 0.341711 1.44664e-10 Force max component initial, final = 0.288791 8.84762e-11 Final line search alpha, max atom move = 1 8.84762e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75963 | 0.75963 | 0.75963 | 0.0 | 82.33 Neigh | 0.054373 | 0.054373 | 0.054373 | 0.0 | 5.89 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 3.01 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.07987 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1144472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144472 -521.21218 -521.21218 -285.92638 -52.843713 -149.73496 -655.20048 -521.21218 0 1144500 -521.21414 -521.21414 -175.08753 -191.12862 -19.47919 -314.65478 -521.21414 0 1144600 -521.21454 -521.21454 -0.78902917 2.3891401 -0.82318686 -3.9330407 -521.21454 0 1144700 -521.21454 -521.21454 -4.9786903 -6.4037027 -4.9774435 -3.5549247 -521.21454 0 1144800 -521.21454 -521.21454 -1.1282581 -1.3169467 -1.2146663 -0.85316114 -521.21454 0 1144900 -521.21454 -521.21454 2.3310503 2.6593787 3.1071465 1.2266257 -521.21454 0 1145000 -521.21454 -521.21454 0.522768 0.34702817 0.26837519 0.95290065 -521.21454 0 1145100 -521.21454 -521.21454 0.076006551 0.12397604 -0.076693722 0.18073734 -521.21454 0 1145200 -521.21454 -521.21454 -0.012972073 -0.18449699 0.08063462 0.064946154 -521.21454 0 1145300 -521.21454 -521.21454 0.0025637281 0.025504041 -0.0252059 0.0073930436 -521.21454 0 1145400 -521.21454 -521.21454 -0.00020099924 -0.0029061805 0.0029947004 -0.00069151764 -521.21454 0 1145500 -521.21454 -521.21454 -0.00022600445 0.011492303 -0.0071299817 -0.0050403346 -521.21454 0 1145600 -521.21454 -521.21454 2.7945821e-07 2.0416133e-06 -3.2118566e-06 2.0086179e-06 -521.21454 0 1145700 -521.21454 -521.21454 1.3830478e-07 1.2218976e-07 1.0016898e-07 1.9255561e-07 -521.21454 0 1145713 -521.21454 -521.21454 -1.7120982e-08 1.5344263e-09 -7.7790172e-09 -4.5118355e-08 -521.21454 0 Loop time of 1.42978 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.212182385 -521.214539282 -521.214539282 Force two-norm initial, final = 0.531185 3.77266e-11 Force max component initial, final = 0.490127 3.3753e-11 Final line search alpha, max atom move = 1 3.3753e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 85.57 Neigh | 0.035207 | 0.035207 | 0.035207 | 0.0 | 2.46 Comm | 0.041467 | 0.041467 | 0.041467 | 0.0 | 2.90 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.09 Other | | 0.1281 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1145713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145713 -521.22838 -521.22838 -303.89392 -5.8251349 -103.30003 -802.5566 -521.22838 0 1145800 -521.23136 -521.23136 60.46043 109.66733 21.829759 49.884204 -521.23136 0 1145900 -521.23137 -521.23137 4.388224 12.573391 8.2321429 -7.6408621 -521.23137 0 1146000 -521.23137 -521.23137 0.031786119 -0.05422569 -0.014046209 0.16363026 -521.23137 0 1146100 -521.23137 -521.23137 0.0031313999 0.0033226219 0.003462091 0.0026094866 -521.23137 0 1146200 -521.23137 -521.23137 1.8209081e-07 1.5915898e-07 3.2166728e-07 6.5446158e-08 -521.23137 0 1146245 -521.23137 -521.23137 6.14804e-09 1.8753685e-08 2.1321401e-08 -2.1630966e-08 -521.23137 0 Loop time of 0.642644 on 1 procs for 532 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 = -521.228380592 -521.231369362 -521.231369362 Force two-norm initial, final = 0.631771 2.72538e-11 Force max component initial, final = 0.60022 1.61791e-11 Final line search alpha, max atom move = 1 1.61791e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52722 | 0.52722 | 0.52722 | 0.0 | 82.04 Neigh | 0.039792 | 0.039792 | 0.039792 | 0.0 | 6.19 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.07 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.05523 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1146245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146245 -521.24746 -521.24746 -220.42449 127.29844 -3.7363465 -784.83556 -521.24746 0 1146300 -521.25016 -521.25016 10.47071 21.542677 2.9995983 6.8698559 -521.25016 0 1146400 -521.25032 -521.25032 -2.9782099 -6.3516817 -6.811007 4.228059 -521.25032 0 1146500 -521.25032 -521.25032 0.0021335943 -0.069094741 0.046373389 0.029122135 -521.25032 0 1146600 -521.25032 -521.25032 -0.15876226 -0.16288825 -0.16966717 -0.14373136 -521.25032 0 1146700 -521.25032 -521.25032 1.2207879e-07 -4.5790194e-06 2.9380227e-06 2.0072331e-06 -521.25032 0 1146800 -521.25032 -521.25032 -5.5034543e-08 -8.9277233e-08 4.3051918e-08 -1.1887832e-07 -521.25032 0 1146828 -521.25032 -521.25032 -3.9485236e-08 -5.4127606e-08 -3.3251379e-08 -3.1076724e-08 -521.25032 0 Loop time of 0.695006 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.247463521 -521.250316739 -521.250316739 Force two-norm initial, final = 0.620594 5.33484e-11 Force max component initial, final = 0.586815 4.04573e-11 Final line search alpha, max atom move = 1 4.04573e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.577 | 0.577 | 0.577 | 0.0 | 83.02 Neigh | 0.036028 | 0.036028 | 0.036028 | 0.0 | 5.18 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.06031 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1146828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146828 -521.26681 -521.26681 -92.927525 237.79868 114.93209 -631.51334 -521.26681 0 1146900 -521.2689 -521.2689 -4.277208 13.525698 -43.956898 17.599576 -521.2689 0 1147000 -521.26891 -521.26891 -2.6775561 -3.5016591 -6.0088852 1.477876 -521.26891 0 1147100 -521.26891 -521.26891 0.087503019 0.068039569 0.10042905 0.094040439 -521.26891 0 1147200 -521.26891 -521.26891 0.00055479418 0.00055439692 0.00080828479 0.00030170083 -521.26891 0 1147300 -521.26891 -521.26891 1.0748383e-09 1.053304e-07 -1.1660153e-07 1.4495648e-08 -521.26891 0 1147400 -521.26891 -521.26891 1.4898173e-09 1.5809767e-09 9.4215347e-10 1.9463217e-09 -521.26891 0 1147417 -521.26891 -521.26891 -5.5123516e-09 -6.1685084e-09 -9.0657566e-10 -9.4619706e-09 -521.26891 0 Loop time of 0.673361 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.266806889 -521.268910981 -521.268910981 Force two-norm initial, final = 0.535407 8.69382e-12 Force max component initial, final = 0.472069 7.0741e-12 Final line search alpha, max atom move = 1 7.0741e-12 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56582 | 0.56582 | 0.56582 | 0.0 | 84.03 Neigh | 0.027623 | 0.027623 | 0.027623 | 0.0 | 4.10 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 2.98 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05909 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1147417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147417 -521.28311 -521.28311 15.11876 284.92054 200.04914 -439.61341 -521.28311 0 1147500 -521.28431 -521.28431 -1.5196078 3.0570119 -6.565532 -1.0503033 -521.28431 0 1147600 -521.28431 -521.28431 -0.040524803 0.021061512 -0.10217872 -0.040457205 -521.28431 0 1147700 -521.28431 -521.28431 -0.34321969 -0.47520212 -0.31137654 -0.24308041 -521.28431 0 1147800 -521.28431 -521.28431 -0.39897421 -0.38832952 -0.49825519 -0.31033791 -521.28431 0 1147900 -521.28431 -521.28431 1.5078099e-05 -6.2716471e-07 2.4552113e-05 2.130935e-05 -521.28431 0 1148000 -521.28431 -521.28431 -2.0931263e-07 3.1006244e-06 -3.4594201e-06 -2.6914215e-07 -521.28431 0 1148100 -521.28431 -521.28431 -1.0431918e-07 -1.8655625e-07 5.6462157e-08 -1.8286346e-07 -521.28431 0 1148164 -521.28431 -521.28431 1.977538e-08 -7.7149457e-09 3.0343002e-08 3.6698083e-08 -521.28431 0 Loop time of 0.857903 on 1 procs for 747 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 = -521.283113201 -521.284314307 -521.284314307 Force two-norm initial, final = 0.436511 3.61182e-11 Force max component initial, final = 0.328565 2.7432e-11 Final line search alpha, max atom move = 1 2.7432e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73737 | 0.73737 | 0.73737 | 0.0 | 85.95 Neigh | 0.017798 | 0.017798 | 0.017798 | 0.0 | 2.07 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 2.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07723 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1148164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148164 -521.29604 -521.29604 59.368131 230.41571 231.06862 -283.37993 -521.29604 0 1148200 -521.2965 -521.2965 16.707196 21.919705 13.38697 14.814913 -521.2965 0 1148300 -521.29653 -521.29653 3.1089571 2.3057083 3.85952 3.161643 -521.29653 0 1148400 -521.29653 -521.29653 0.00405097 -0.03918615 0.023343063 0.027995997 -521.29653 0 1148500 -521.29653 -521.29653 0.00035030072 0.00046797386 0.00033612646 0.00024680184 -521.29653 0 1148600 -521.29653 -521.29653 -5.0731504e-07 1.2973887e-06 -1.2873022e-06 -1.5320316e-06 -521.29653 0 1148700 -521.29653 -521.29653 -7.4947064e-08 -7.655054e-08 -1.8284448e-07 3.4553825e-08 -521.29653 0 1148779 -521.29653 -521.29653 -2.388219e-08 -3.368472e-08 -3.0483819e-08 -7.4780301e-09 -521.29653 0 Loop time of 0.759532 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 = -521.296043992 -521.296528166 -521.296528166 Force two-norm initial, final = 0.331893 3.59126e-11 Force max component initial, final = 0.211775 2.51702e-11 Final line search alpha, max atom move = 1 2.51702e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64186 | 0.64186 | 0.64186 | 0.0 | 84.51 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 3.41 Comm | 0.022297 | 0.022297 | 0.022297 | 0.0 | 2.94 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06864 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148779 -521.30876 -521.30876 15.610571 -8.6551329 212.55452 -157.06768 -521.30876 0 1148800 -521.30884 -521.30884 37.473113 53.455051 1.5440708 57.420218 -521.30884 0 1148900 -521.30885 -521.30885 -0.20750577 -0.23038494 -0.18026904 -0.21186333 -521.30885 0 1149000 -521.30885 -521.30885 -0.26569852 0.092790911 -0.58380092 -0.30608556 -521.30885 0 1149100 -521.30885 -521.30885 -0.23926235 -0.34529905 -0.049812556 -0.32267544 -521.30885 0 1149200 -521.30885 -521.30885 5.4588161e-05 0.00015284246 -0.00093899157 0.00094991359 -521.30885 0 1149300 -521.30885 -521.30885 5.4244349e-05 7.2614657e-05 5.0070956e-05 4.0047432e-05 -521.30885 0 1149312 -521.30885 -521.30885 5.4034115e-05 7.539878e-05 5.9364946e-05 2.7338619e-05 -521.30885 0 Loop time of 0.615085 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.308763195 -521.308854945 -521.308854945 Force two-norm initial, final = 0.199837 7.51084e-08 Force max component initial, final = 0.158837 5.63429e-08 Final line search alpha, max atom move = 1 5.63429e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52485 | 0.52485 | 0.52485 | 0.0 | 85.33 Neigh | 0.016321 | 0.016321 | 0.016321 | 0.0 | 2.65 Comm | 0.017953 | 0.017953 | 0.017953 | 0.0 | 2.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05526 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1149312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149312 -521.32379 -521.32379 -48.404936 -318.86259 168.16256 5.4852296 -521.32379 0 1149400 -521.32385 -521.32385 0.043025438 0.67148388 -0.002450695 -0.53995687 -521.32385 0 1149485 -521.32385 -521.32385 -0.19751394 -0.31330909 -0.038741401 -0.24049132 -521.32385 0 Loop time of 0.205554 on 1 procs for 173 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 = -521.323787071 -521.323850459 -521.323850459 Force two-norm initial, final = 0.270975 0.000369287 Force max component initial, final = 0.238272 0.000234146 Final line search alpha, max atom move = 1 0.000234146 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17393 | 0.17393 | 0.17393 | 0.0 | 84.61 Neigh | 0.0070343 | 0.0070343 | 0.0070343 | 0.0 | 3.42 Comm | 0.0060296 | 0.0060296 | 0.0060296 | 0.0 | 2.93 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.10 Other | | 0.01834 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1149485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149485 -521.33928 -521.33928 -31.687925 -451.91814 115.02828 241.82609 -521.33928 0 1149500 -521.33972 -521.33972 -9.8389937 -4.8217415 -17.684543 -7.0106966 -521.33972 0 1149600 -521.33977 -521.33977 -3.5826726 -6.3331472 -6.075154 1.6602834 -521.33977 0 1149700 -521.33977 -521.33977 0.0042568924 0.036261553 0.046290742 -0.069781617 -521.33977 0 1149773 -521.33977 -521.33977 0.097243833 0.066696833 0.099348786 0.12568588 -521.33977 0 Loop time of 0.35063 on 1 procs for 288 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 = -521.339280068 -521.339772319 -521.339772319 Force two-norm initial, final = 0.401731 0.000140467 Force max component initial, final = 0.337699 9.39113e-05 Final line search alpha, max atom move = 1 9.39113e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 82.72 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 5.38 Comm | 0.010634 | 0.010634 | 0.010634 | 0.0 | 3.03 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.09 Other | | 0.0307 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1149773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149773 -521.35048 -521.35048 60.106748 -365.80715 59.143748 486.98365 -521.35048 0 1149800 -521.35174 -521.35174 22.397411 25.067429 22.235837 19.888967 -521.35174 0 1149900 -521.3518 -521.3518 -1.1069322 -2.1144 -2.1363478 0.92995106 -521.3518 0 1150000 -521.35181 -521.35181 0.0086880843 -0.02235856 0.0016117979 0.046811015 -521.35181 0 1150100 -521.35181 -521.35181 0.019173186 0.027403547 0.01552719 0.014588822 -521.35181 0 1150200 -521.35181 -521.35181 0.00038529057 0.0034977823 0.0012312138 -0.0035731244 -521.35181 0 1150300 -521.35181 -521.35181 0.0030080616 0.0045150986 0.0042427383 0.00026634774 -521.35181 0 1150400 -521.35181 -521.35181 0.00038352273 0.00037420966 0.00040103737 0.00037532116 -521.35181 0 1150500 -521.35181 -521.35181 -9.6502869e-05 -9.6915434e-05 -9.5979114e-05 -9.6614059e-05 -521.35181 0 1150600 -521.35181 -521.35181 -6.2897928e-08 -4.4896395e-08 -2.1733231e-08 -1.2206416e-07 -521.35181 0 1150680 -521.35181 -521.35181 -3.7942261e-09 -4.734702e-09 -2.8062276e-09 -3.8417488e-09 -521.35181 0 Loop time of 1.05735 on 1 procs for 907 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 = -521.350484014 -521.351806379 -521.351806379 Force two-norm initial, final = 0.47953 1.19306e-11 Force max component initial, final = 0.363918 3.53902e-12 Final line search alpha, max atom move = 1 3.53902e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89854 | 0.89854 | 0.89854 | 0.0 | 84.98 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 3.08 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 2.91 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.09 Other | | 0.09435 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 63 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150680 -521.35436 -521.35436 127.33609 -258.85194 10.02501 630.83521 -521.35436 0 1150700 -521.35627 -521.35627 8.8355841 -1.287168 0.15994004 27.63398 -521.35627 0 1150800 -521.35643 -521.35643 13.864187 13.352455 13.473361 14.766747 -521.35643 0 1150900 -521.35643 -521.35643 -0.54354908 -0.59902039 -2.9213558 1.8897289 -521.35643 0 1151000 -521.35643 -521.35643 -0.054042937 -0.090707119 0.0016868077 -0.073108501 -521.35643 0 1151100 -521.35643 -521.35643 -0.00049159127 -0.0010701471 0.0017074666 -0.0021120933 -521.35643 0 1151200 -521.35643 -521.35643 -0.0002297116 -0.00019578338 -0.00031429042 -0.00017906099 -521.35643 0 1151300 -521.35643 -521.35643 -3.6693515e-08 -9.5464976e-08 5.3120231e-08 -6.7735801e-08 -521.35643 0 1151392 -521.35643 -521.35643 -2.361563e-09 -5.8420656e-09 2.2274205e-09 -3.470044e-09 -521.35643 0 Loop time of 0.841607 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 = -521.354355013 -521.356434457 -521.356434457 Force two-norm initial, final = 0.543053 6.3886e-12 Force max component initial, final = 0.47146 4.36715e-12 Final line search alpha, max atom move = 1 4.36715e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72081 | 0.72081 | 0.72081 | 0.0 | 85.65 Neigh | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.30 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 2.89 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07618 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1151392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151392 -521.35086 -521.35086 115.5788 -272.93899 -15.725569 635.40097 -521.35086 0 1151400 -521.35273 -521.35273 -33.253907 -28.33309 -6.7206048 -64.708025 -521.35273 0 1151500 -521.35319 -521.35319 -6.6208144 -8.0202407 -8.7520387 -3.0901638 -521.35319 0 1151600 -521.35319 -521.35319 -4.1216879 -2.2531122 -4.5195136 -5.5924379 -521.35319 0 1151700 -521.35319 -521.35319 -2.1075746 -1.2294798 -3.189463 -1.9037809 -521.35319 0 1151800 -521.35319 -521.35319 -0.012287289 0.42689854 -0.37085449 -0.092905916 -521.35319 0 1151900 -521.35319 -521.35319 -0.38941627 -0.64310069 -0.3778398 -0.14730832 -521.35319 0 1152000 -521.35319 -521.35319 -0.17431375 0.033534813 -0.18369086 -0.3727852 -521.35319 0 1152100 -521.35319 -521.35319 -0.065207813 -0.6958392 1.5472125 -1.0469968 -521.35319 0 1152171 -521.35319 -521.35319 0.17392836 0.17962095 0.1314581 0.21070602 -521.35319 0 Loop time of 0.929751 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.35085638 -521.353190628 -521.353190628 Force two-norm initial, final = 0.556621 0.000236642 Force max component initial, final = 0.47493 0.000157474 Final line search alpha, max atom move = 1 0.000157474 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77763 | 0.77763 | 0.77763 | 0.0 | 83.64 Neigh | 0.041776 | 0.041776 | 0.041776 | 0.0 | 4.49 Comm | 0.027594 | 0.027594 | 0.027594 | 0.0 | 2.97 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.08177 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1152171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152171 -521.38079 -521.38079 -378.53212 -335.87903 -46.868294 -752.84904 -521.38079 0 1152200 -521.38216 -521.38216 83.338742 295.31946 37.963765 -83.267003 -521.38216 0 1152300 -521.38236 -521.38236 0.66717237 -11.126071 32.121548 -18.99396 -521.38236 0 1152400 -521.38236 -521.38236 0.66384842 0.612357 0.83410078 0.54508748 -521.38236 0 1152500 -521.38236 -521.38236 -0.0078313806 0.064899476 -0.041778803 -0.046614815 -521.38236 0 1152591 -521.38236 -521.38236 -0.027224051 -0.031081036 -0.027703932 -0.022887184 -521.38236 0 Loop time of 0.535437 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.380792926 -521.382364223 -521.382364223 Force two-norm initial, final = 0.634138 3.55316e-05 Force max component initial, final = 0.56278 2.32309e-05 Final line search alpha, max atom move = 1 2.32309e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42195 | 0.42195 | 0.42195 | 0.0 | 78.80 Neigh | 0.049658 | 0.049658 | 0.049658 | 0.0 | 9.27 Comm | 0.01764 | 0.01764 | 0.01764 | 0.0 | 3.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04563 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1152591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152591 -521.37317 -521.37317 87.189143 -239.4623 -37.098988 538.12872 -521.37317 0 1152600 -521.37484 -521.37484 136.57364 61.727169 314.71109 33.282662 -521.37484 0 1152700 -521.37517 -521.37517 -4.2582372 -12.005047 -5.6454847 4.8758199 -521.37517 0 1152800 -521.37517 -521.37517 -0.0071461646 -0.071480303 -0.053903567 0.10394538 -521.37517 0 1152900 -521.37517 -521.37517 0.016655857 0.039175676 0.060995596 -0.0502037 -521.37517 0 1152917 -521.37517 -521.37517 -0.079146787 -0.11100668 -0.12963939 0.0032057034 -521.37517 0 Loop time of 0.42419 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.373170285 -521.375167167 -521.375167167 Force two-norm initial, final = 0.483781 0.000129973 Force max component initial, final = 0.4022 9.69032e-05 Final line search alpha, max atom move = 1 9.69032e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34755 | 0.34755 | 0.34755 | 0.0 | 81.93 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 5.83 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.09 Other | | 0.03823 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1152917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152917 -521.35715 -521.35715 168.25692 -79.682312 12.702985 571.75007 -521.35715 0 1153000 -521.35916 -521.35916 2.7919511 1.8722148 2.0411143 4.4625241 -521.35916 0 1153100 -521.35917 -521.35917 1.1031494 0.36500296 0.030670577 2.9137746 -521.35917 0 1153200 -521.35918 -521.35918 0.0033579813 0.10673023 -0.078411546 -0.018244737 -521.35918 0 1153243 -521.35918 -521.35918 0.17160977 0.248826 0.062862796 0.2031405 -521.35918 0 Loop time of 0.412748 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.357146954 -521.359175116 -521.359175116 Force two-norm initial, final = 0.476824 0.000265135 Force max component initial, final = 0.427369 0.000186021 Final line search alpha, max atom move = 1 0.000186021 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32095 | 0.32095 | 0.32095 | 0.0 | 77.76 Neigh | 0.04372 | 0.04372 | 0.04372 | 0.0 | 10.59 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.29 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.08 Other | | 0.03408 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1153243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153243 -521.33197 -521.33197 267.25981 69.410074 66.932411 665.43695 -521.33197 0 1153300 -521.33396 -521.33396 0.59732909 -11.514451 11.932438 1.374 -521.33396 0 1153400 -521.33397 -521.33397 -0.42902902 0.023684476 -1.077605 -0.23316651 -521.33397 0 1153500 -521.33397 -521.33397 0.51582035 0.48793028 0.59162808 0.46790267 -521.33397 0 1153513 -521.33397 -521.33397 -0.26552992 0.064894928 -0.25947153 -0.60201316 -521.33397 0 Loop time of 0.338657 on 1 procs for 270 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 = -521.331974417 -521.333970132 -521.333970132 Force two-norm initial, final = 0.539795 0.000493743 Force max component initial, final = 0.497452 0.000450018 Final line search alpha, max atom move = 1 0.000450018 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26786 | 0.26786 | 0.26786 | 0.0 | 79.09 Neigh | 0.031106 | 0.031106 | 0.031106 | 0.0 | 9.18 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 3.23 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.08 Other | | 0.02844 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1153513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153513 -521.29905 -521.29905 349.80999 158.10123 110.95811 780.37063 -521.29905 0 1153600 -521.30092 -521.30092 -11.283042 -24.470123 14.268268 -23.647271 -521.30092 0 1153700 -521.30092 -521.30092 0.010143048 0.018318229 0.023178915 -0.011067998 -521.30092 0 1153800 -521.30092 -521.30092 0.12862345 0.10185965 0.087511889 0.1964988 -521.30092 0 1153900 -521.30092 -521.30092 0.0019077447 -0.018229389 0.019496867 0.0044557561 -521.30092 0 1154000 -521.30092 -521.30092 6.4302586e-09 -6.4183231e-07 1.0606196e-07 5.5506113e-07 -521.30092 0 1154039 -521.30092 -521.30092 -7.2551575e-09 -1.0511387e-08 -8.2754143e-09 -2.9786718e-09 -521.30092 0 Loop time of 0.634275 on 1 procs for 526 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 = -521.29905114 -521.300923847 -521.300923847 Force two-norm initial, final = 0.627588 1.33447e-11 Force max component initial, final = 0.583449 7.86017e-12 Final line search alpha, max atom move = 1 7.86017e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51744 | 0.51744 | 0.51744 | 0.0 | 81.58 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 6.56 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 3.12 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.05479 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1154039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154039 -521.26195 -521.26195 393.80692 197.15345 141.66385 842.60347 -521.26195 0 1154100 -521.26351 -521.26351 13.679184 13.426752 12.608179 15.00262 -521.26351 0 1154200 -521.26354 -521.26354 4.2780686 4.834658 2.0450143 5.9545336 -521.26354 0 1154300 -521.26354 -521.26354 0.0061952017 0.017258712 -0.012044185 0.013371078 -521.26354 0 1154337 -521.26354 -521.26354 -0.021255756 -0.10334839 -0.031209416 0.070790539 -521.26354 0 Loop time of 0.379169 on 1 procs for 298 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 = -521.261947641 -521.263536923 -521.263536923 Force two-norm initial, final = 0.673747 9.80805e-05 Force max component initial, final = 0.630076 7.72938e-05 Final line search alpha, max atom move = 1 7.72938e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28408 | 0.28408 | 0.28408 | 0.0 | 74.92 Neigh | 0.051702 | 0.051702 | 0.051702 | 0.0 | 13.64 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 3.44 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.08 Other | | 0.02999 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1154337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154337 -521.2256 -521.2256 389.70582 219.95503 154.86111 794.3013 -521.2256 0 1154400 -521.22672 -521.22672 -47.12371 -38.153823 -35.842583 -67.374726 -521.22672 0 1154500 -521.22673 -521.22673 28.328005 25.511983 25.724591 33.747441 -521.22673 0 1154563 -521.22673 -521.22673 -0.085944533 -0.087155895 -0.10260882 -0.06806888 -521.22673 0 Loop time of 0.312266 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.225596343 -521.226733338 -521.226733338 Force two-norm initial, final = 0.638872 0.000113302 Force max component initial, final = 0.594057 7.67563e-05 Final line search alpha, max atom move = 1 7.67563e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23184 | 0.23184 | 0.23184 | 0.0 | 74.25 Neigh | 0.044696 | 0.044696 | 0.044696 | 0.0 | 14.31 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 3.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.08 Other | | 0.02479 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 1154563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154563 -521.19505 -521.19505 346.81345 242.30214 131.88483 666.25339 -521.19505 0 1154600 -521.19565 -521.19565 10.663281 -40.708457 55.033736 17.664563 -521.19565 0 1154700 -521.1957 -521.1957 -2.2811604 -2.7021781 -1.9413333 -2.1999698 -521.1957 0 1154800 -521.1957 -521.1957 -0.54709173 0.019730004 -0.98104812 -0.67995707 -521.1957 0 1154900 -521.1957 -521.1957 -0.39989491 -0.52964523 -0.35509968 -0.31493982 -521.1957 0 1155000 -521.1957 -521.1957 -0.00028411446 -0.060068575 0.060509522 -0.0012932901 -521.1957 0 1155100 -521.1957 -521.1957 -0.00015881987 -0.00016748239 -0.0001661055 -0.00014287173 -521.1957 0 1155200 -521.1957 -521.1957 2.8831918e-06 2.1763676e-06 3.1102631e-06 3.3629448e-06 -521.1957 0 1155276 -521.1957 -521.1957 2.8001083e-08 2.3845766e-08 3.205802e-08 2.8099462e-08 -521.1957 0 Loop time of 0.872053 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.195046442 -521.195699783 -521.195699783 Force two-norm initial, final = 0.545869 3.96168e-11 Force max component initial, final = 0.49837 2.39843e-11 Final line search alpha, max atom move = 1 2.39843e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73639 | 0.73639 | 0.73639 | 0.0 | 84.44 Neigh | 0.030567 | 0.030567 | 0.030567 | 0.0 | 3.51 Comm | 0.025843 | 0.025843 | 0.025843 | 0.0 | 2.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07829 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 1155276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155276 -521.17432 -521.17432 285.70259 264.41253 58.77304 533.92221 -521.17432 0 1155300 -521.17459 -521.17459 -18.219573 -19.05989 -22.768494 -12.830334 -521.17459 0 1155400 -521.17463 -521.17463 -3.2844251 -2.7960821 -3.1471704 -3.9100229 -521.17463 0 1155500 -521.17463 -521.17463 0.011827078 0.023750203 -0.020684599 0.032415631 -521.17463 0 1155600 -521.17463 -521.17463 0.17854368 0.25353456 0.0029732073 0.27912327 -521.17463 0 1155700 -521.17463 -521.17463 0.00052348214 0.0020015877 -0.0029108917 0.0024797504 -521.17463 0 1155800 -521.17463 -521.17463 -0.00040029135 -0.00024470528 -0.00037376 -0.00058240877 -521.17463 0 1155900 -521.17463 -521.17463 8.7992106e-05 0.00010573701 5.4769859e-05 0.00010346945 -521.17463 0 1156000 -521.17463 -521.17463 -9.5134131e-06 -9.5655423e-06 -1.0840934e-05 -8.1337629e-06 -521.17463 0 1156085 -521.17463 -521.17463 2.53392e-10 -1.8373555e-09 -3.1938829e-09 5.7914144e-09 -521.17463 0 Loop time of 0.961259 on 1 procs for 809 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 = -521.17432438 -521.174633433 -521.174633433 Force two-norm initial, final = 0.450584 8.80615e-12 Force max component initial, final = 0.399439 4.33262e-12 Final line search alpha, max atom move = 1 4.33262e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81447 | 0.81447 | 0.81447 | 0.0 | 84.73 Neigh | 0.028948 | 0.028948 | 0.028948 | 0.0 | 3.01 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 2.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.09 Other | | 0.08811 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1156085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156085 -521.16527 -521.16527 226.21705 293.41732 -33.93862 419.17246 -521.16527 0 1156100 -521.16538 -521.16538 8.4136778 -3.7685634 18.143151 10.866446 -521.16538 0 1156200 -521.16542 -521.16542 -0.095230735 -0.16713358 -0.50169702 0.3831384 -521.16542 0 1156300 -521.16542 -521.16542 -0.11240903 -0.084676553 -0.13391621 -0.11863434 -521.16542 0 1156400 -521.16542 -521.16542 0.056385629 0.14069859 0.0074957539 0.020962543 -521.16542 0 1156433 -521.16542 -521.16542 0.052774351 0.10080773 0.016318929 0.0411964 -521.16542 0 Loop time of 0.426648 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 = -521.165267777 -521.16542353 -521.16542353 Force two-norm initial, final = 0.385579 0.000114987 Force max component initial, final = 0.313626 7.54262e-05 Final line search alpha, max atom move = 1 7.54262e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35615 | 0.35615 | 0.35615 | 0.0 | 83.48 Neigh | 0.018555 | 0.018555 | 0.018555 | 0.0 | 4.35 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 3.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.03851 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1156433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156433 -521.16673 -521.16673 157.88998 304.5358 -101.6949 270.82904 -521.16673 0 1156500 -521.1669 -521.1669 0.88504986 1.2986663 4.7807793 -3.424296 -521.1669 0 1156600 -521.1669 -521.1669 0.17021369 0.28643489 0.13212615 0.092080025 -521.1669 0 1156700 -521.1669 -521.1669 0.049573617 -0.0074978252 0.037901662 0.11831701 -521.1669 0 1156800 -521.1669 -521.1669 0.0020036353 0.088399373 -0.15269403 0.070305563 -521.1669 0 1156852 -521.1669 -521.1669 0.00098731512 -0.0040555098 0.0015468244 0.0054706308 -521.1669 0 Loop time of 0.472974 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.166734807 -521.16689622 -521.16689622 Force two-norm initial, final = 0.319714 6.61692e-06 Force max component initial, final = 0.227871 4.09337e-06 Final line search alpha, max atom move = 1 4.09337e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40834 | 0.40834 | 0.40834 | 0.0 | 86.33 Neigh | 0.0071957 | 0.0071957 | 0.0071957 | 0.0 | 1.52 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.92 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.0431 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1156852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156852 -521.17518 -521.17518 43.409634 236.03232 -140.43203 34.628611 -521.17518 0 1156900 -521.17557 -521.17557 -0.85045002 -0.4219581 0.30706646 -2.4364584 -521.17557 0 1157000 -521.17557 -521.17557 -5.6791074 -5.2323226 -4.9703787 -6.8346209 -521.17557 0 1157100 -521.17558 -521.17558 -0.11467462 -0.18351385 -0.14980548 -0.010704522 -521.17558 0 1157200 -521.17558 -521.17558 -0.017166042 -0.011656886 -0.018528264 -0.021312978 -521.17558 0 1157244 -521.17558 -521.17558 4.64839e-06 6.4424134e-05 3.4805953e-05 -8.5284917e-05 -521.17558 0 Loop time of 0.474612 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.175181763 -521.17557566 -521.17557566 Force two-norm initial, final = 0.225726 1.88672e-07 Force max component initial, final = 0.176619 6.3817e-08 Final line search alpha, max atom move = 1 6.3817e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39326 | 0.39326 | 0.39326 | 0.0 | 82.86 Neigh | 0.023849 | 0.023849 | 0.023849 | 0.0 | 5.03 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 3.05 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.0425 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1157244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157244 -521.18689 -521.18689 -118.11419 91.030408 -167.4992 -277.87378 -521.18689 0 1157300 -521.18789 -521.18789 -29.947187 -46.489557 -30.506145 -12.845858 -521.18789 0 1157400 -521.18792 -521.18792 -1.4728531 -1.488168 -1.6175598 -1.3128313 -521.18792 0 1157500 -521.18792 -521.18792 -1.2578977 -1.0910168 -0.56655662 -2.1161197 -521.18792 0 1157600 -521.18792 -521.18792 2.416708 2.8290218 1.5903069 2.8307952 -521.18792 0 1157700 -521.18792 -521.18792 -0.020751046 0.72670093 -0.32790744 -0.46104663 -521.18792 0 1157800 -521.18792 -521.18792 -0.22298827 -0.35554988 -0.050641641 -0.2627733 -521.18792 0 1157900 -521.18792 -521.18792 0.022623497 0.00023016883 0.28343661 -0.21579629 -521.18792 0 1158000 -521.18792 -521.18792 0.00091580503 0.014990509 -0.017422134 0.0051790409 -521.18792 0 1158100 -521.18792 -521.18792 -0.00017074522 0.0049452007 -0.011950704 0.0064932678 -521.18792 0 1158200 -521.18792 -521.18792 0.0023760132 0.005762792 -0.0042391045 0.005604352 -521.18792 0 1158300 -521.18792 -521.18792 -4.2716328e-06 4.1784107e-05 -0.00022657901 0.00017198001 -521.18792 0 1158400 -521.18792 -521.18792 -4.4644569e-07 -4.6830599e-07 -4.9383149e-07 -3.771996e-07 -521.18792 0 1158460 -521.18792 -521.18792 -1.6022706e-08 -1.3032748e-08 -1.6367019e-08 -1.8668351e-08 -521.18792 0 Loop time of 1.43527 on 1 procs for 1216 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.186890304 -521.187919226 -521.187919226 Force two-norm initial, final = 0.28159 2.26927e-11 Force max component initial, final = 0.207922 1.3969e-11 Final line search alpha, max atom move = 1 1.3969e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 84.28 Neigh | 0.051827 | 0.051827 | 0.051827 | 0.0 | 3.61 Comm | 0.043429 | 0.043429 | 0.043429 | 0.0 | 3.03 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.09 Other | | 0.1288 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1158460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158460 -521.20038 -521.20038 -267.29969 -31.380614 -182.37566 -588.14281 -521.20038 0 1158500 -521.20223 -521.20223 -4.6625807 83.221487 -14.552241 -82.656988 -521.20223 0 1158600 -521.20241 -521.20241 2.7907355 4.3309895 4.2493372 -0.20812009 -521.20241 0 1158700 -521.20241 -521.20241 2.3573788 4.2700634 1.6979028 1.1041703 -521.20241 0 1158800 -521.20241 -521.20241 0.0063228939 0.0071382035 0.0066460695 0.0051844086 -521.20241 0 1158900 -521.20241 -521.20241 -2.661729e-06 1.5545147e-06 -3.4647438e-06 -6.0749579e-06 -521.20241 0 1158974 -521.20241 -521.20241 -2.9180798e-08 7.2202685e-09 -3.8602091e-08 -5.6160572e-08 -521.20241 0 Loop time of 0.644066 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 = -521.200375968 -521.202408096 -521.202408096 Force two-norm initial, final = 0.48791 5.13441e-11 Force max component initial, final = 0.440031 4.20195e-11 Final line search alpha, max atom move = 1 4.20195e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51785 | 0.51785 | 0.51785 | 0.0 | 80.40 Neigh | 0.049719 | 0.049719 | 0.049719 | 0.0 | 7.72 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 3.21 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.08 Other | | 0.05518 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1158974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158974 -521.21657 -521.21657 -334.90467 -38.046323 -163.89006 -802.77764 -521.21657 0 1159000 -521.21889 -521.21889 43.320411 62.733689 -109.562 176.78955 -521.21889 0 1159100 -521.21951 -521.21951 1.136841 4.022454 -3.0005411 2.38861 -521.21951 0 1159200 -521.21952 -521.21952 -0.067513617 0.54508859 -0.12489502 -0.62273443 -521.21952 0 1159300 -521.21952 -521.21952 -2.9693302e-05 -0.0026519801 0.00043172625 0.0021311739 -521.21952 0 1159400 -521.21952 -521.21952 -5.9231964e-07 -6.3915786e-07 -5.9914212e-07 -5.3865894e-07 -521.21952 0 1159500 -521.21952 -521.21952 2.1639351e-08 2.7186351e-08 2.9903964e-08 7.8277389e-09 -521.21952 0 1159505 -521.21952 -521.21952 -1.3921966e-08 -1.6066529e-08 -1.5000036e-08 -1.0699333e-08 -521.21952 0 Loop time of 0.680661 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 = -521.216569737 -521.219521309 -521.219521309 Force two-norm initial, final = 0.639996 2.28431e-11 Force max component initial, final = 0.600491 1.20141e-11 Final line search alpha, max atom move = 1 1.20141e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54104 | 0.54104 | 0.54104 | 0.0 | 79.49 Neigh | 0.059542 | 0.059542 | 0.059542 | 0.0 | 8.75 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 3.20 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.05751 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1159505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159505 -521.2365 -521.2365 -295.72775 63.958393 -89.054165 -862.08749 -521.2365 0 1159600 -521.23972 -521.23972 -21.416683 -28.939555 -0.031036562 -35.279459 -521.23972 0 1159700 -521.23974 -521.23974 -0.07320097 0.1724011 0.14444495 -0.53644896 -521.23974 0 1159800 -521.23974 -521.23974 -0.0059169695 -0.0064938821 -0.0059176879 -0.0053393386 -521.23974 0 1159900 -521.23974 -521.23974 2.2651961e-05 2.3118618e-05 2.2670144e-05 2.2167122e-05 -521.23974 0 1159948 -521.23974 -521.23974 6.9420207e-11 -1.8748668e-09 5.3947389e-09 -3.3116115e-09 -521.23974 0 Loop time of 0.571992 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.236504064 -521.239737804 -521.239737804 Force two-norm initial, final = 0.676905 8.6679e-12 Force max component initial, final = 0.644688 4.03318e-12 Final line search alpha, max atom move = 1 4.03318e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45183 | 0.45183 | 0.45183 | 0.0 | 78.99 Neigh | 0.052807 | 0.052807 | 0.052807 | 0.0 | 9.23 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04823 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159948 -521.25863 -521.25863 -183.33488 178.79461 32.868664 -761.66791 -521.25863 0 1160000 -521.2613 -521.2613 -139.79423 -127.8186 -97.19591 -194.36818 -521.2613 0 1160100 -521.26138 -521.26138 -7.5686391 -20.063037 -10.317419 7.674539 -521.26138 0 1160200 -521.26138 -521.26138 0.031985783 0.1267698 0.015248843 -0.0460613 -521.26138 0 1160300 -521.26138 -521.26138 -1.8316308e-05 0.00072352434 -0.00050184419 -0.00027662908 -521.26138 0 1160400 -521.26138 -521.26138 -2.1003401e-08 4.4977347e-07 -7.2214763e-07 2.0936395e-07 -521.26138 0 1160474 -521.26138 -521.26138 -8.7192088e-08 -7.2564199e-08 -9.9562736e-08 -8.9449329e-08 -521.26138 0 Loop time of 0.654495 on 1 procs for 526 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 = -521.258628596 -521.261379988 -521.261379988 Force two-norm initial, final = 0.612262 1.13858e-10 Force max component initial, final = 0.569446 7.44183e-11 Final line search alpha, max atom move = 1 7.44183e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 81.87 Neigh | 0.040925 | 0.040925 | 0.040925 | 0.0 | 6.25 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 3.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05676 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1160474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160474 -521.27902 -521.27902 -60.615906 240.22516 153.02647 -575.09934 -521.27902 0 1160500 -521.28071 -521.28071 14.217646 71.486991 21.901887 -50.735939 -521.28071 0 1160600 -521.28089 -521.28089 -1.3292419 -3.0786394 -0.63094681 -0.27813956 -521.28089 0 1160700 -521.28089 -521.28089 0.66364421 0.73515897 0.28588184 0.96989181 -521.28089 0 1160800 -521.28089 -521.28089 1.1422225 0.30646887 1.9865382 1.1336605 -521.28089 0 1160900 -521.28089 -521.28089 0.20022547 0.21912596 0.13334177 0.24820869 -521.28089 0 1160992 -521.28089 -521.28089 0.013159979 0.01458522 0.020272247 0.0046224686 -521.28089 0 Loop time of 0.643487 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.279022159 -521.280892679 -521.280892679 Force two-norm initial, final = 0.503444 2.04805e-05 Force max component initial, final = 0.429873 1.51501e-05 Final line search alpha, max atom move = 1 1.51501e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52082 | 0.52082 | 0.52082 | 0.0 | 80.94 Neigh | 0.047415 | 0.047415 | 0.047415 | 0.0 | 7.37 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 3.11 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.05453 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 86 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160992 -521.29515 -521.29515 27.862911 252.24839 228.46499 -397.12465 -521.29515 0 1161000 -521.29587 -521.29587 -35.115361 -0.51003733 6.7689011 -111.60495 -521.29587 0 1161100 -521.29612 -521.29612 7.3425122 9.8035186 -3.9546971 16.178715 -521.29612 0 1161200 -521.29614 -521.29614 3.1331186 2.6895914 4.6384477 2.0713165 -521.29614 0 1161280 -521.29614 -521.29614 0.39762095 0.81346822 0.4271489 -0.047754281 -521.29614 0 Loop time of 0.38294 on 1 procs for 288 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 = -521.295145595 -521.296140232 -521.296140232 Force two-norm initial, final = 0.406678 0.000713186 Force max component initial, final = 0.296799 0.000607859 Final line search alpha, max atom move = 1 0.000607859 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28906 | 0.28906 | 0.28906 | 0.0 | 75.48 Neigh | 0.050539 | 0.050539 | 0.050539 | 0.0 | 13.20 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 3.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.08 Other | | 0.03019 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161280 -521.30864 -521.30864 36.124766 124.02175 248.21817 -263.86562 -521.30864 0 1161300 -521.30891 -521.30891 77.412301 -7.5406979 168.24668 71.530924 -521.30891 0 1161400 -521.30901 -521.30901 1.6018351 3.003871 1.1713163 0.63031799 -521.30901 0 1161500 -521.30901 -521.30901 0.011246455 0.014376463 0.010897163 0.0084657393 -521.30901 0 1161600 -521.30901 -521.30901 -1.4759546e-06 9.3448191e-08 -2.1250928e-06 -2.3962193e-06 -521.30901 0 1161700 -521.30901 -521.30901 6.2439137e-08 4.782275e-08 -3.5786718e-07 4.9736184e-07 -521.30901 0 1161737 -521.30901 -521.30901 3.2789082e-08 4.3744968e-08 6.9319742e-09 4.7690304e-08 -521.30901 0 Loop time of 0.546951 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 = -521.308641023 -521.309005672 -521.309005672 Force two-norm initial, final = 0.293509 5.16771e-11 Force max component initial, final = 0.197187 3.56427e-11 Final line search alpha, max atom move = 1 3.56427e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45735 | 0.45735 | 0.45735 | 0.0 | 83.62 Neigh | 0.024174 | 0.024174 | 0.024174 | 0.0 | 4.42 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 3.07 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04799 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1161737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161737 -521.32327 -521.32327 -27.036847 -169.44196 220.40207 -132.07065 -521.32327 0 1161800 -521.32332 -521.32332 2.5966853 3.5055444 3.3133496 0.97116175 -521.32332 0 1161900 -521.32333 -521.32333 2.1034412 2.0434746 1.774284 2.4925651 -521.32333 0 1162000 -521.32333 -521.32333 -0.36082386 -0.26095151 0.42644276 -1.2479628 -521.32333 0 1162100 -521.32333 -521.32333 0.72586362 1.1772444 0.43729599 0.56305046 -521.32333 0 1162200 -521.32333 -521.32333 -0.22547723 -0.24326151 -0.2917191 -0.14145108 -521.32333 0 1162300 -521.32333 -521.32333 -0.10033653 -0.06968097 -0.005862623 -0.225466 -521.32333 0 1162400 -521.32333 -521.32333 -0.2885815 -0.41403492 -0.7060024 0.25429282 -521.32333 0 1162500 -521.32333 -521.32333 -0.01372013 -0.013623392 -0.01304204 -0.014494957 -521.32333 0 1162600 -521.32333 -521.32333 -0.00064312491 -0.0009765776 -0.00077014384 -0.00018265329 -521.32333 0 1162700 -521.32333 -521.32333 -0.0051868217 -0.0019785117 -0.0055500409 -0.0080319126 -521.32333 0 1162800 -521.32333 -521.32333 8.8860956e-07 -3.9823672e-05 3.0750116e-07 4.2182e-05 -521.32333 0 1162900 -521.32333 -521.32333 -1.0335428e-07 8.2759289e-08 3.5156665e-08 -4.2797881e-07 -521.32333 0 1162918 -521.32333 -521.32333 9.254769e-09 6.4190908e-09 -6.6941213e-08 8.8286429e-08 -521.32333 0 Loop time of 1.4009 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 = -521.323268507 -521.323325472 -521.323325472 Force two-norm initial, final = 0.230927 9.22832e-11 Force max component initial, final = 0.164698 6.59751e-11 Final line search alpha, max atom move = 1 6.59751e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 86.17 Neigh | 0.021936 | 0.021936 | 0.021936 | 0.0 | 1.57 Comm | 0.040494 | 0.040494 | 0.040494 | 0.0 | 2.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.09 Other | | 0.1299 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702 ave 4702 max 4702 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 = 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 : 1162918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162918 -521.33998 -521.33998 -66.565841 -426.654 164.79008 62.166395 -521.33998 0 1163000 -521.34011 -521.34011 -0.7340792 -0.64459704 -0.66755688 -0.89008367 -521.34011 0 1163100 -521.34011 -521.34011 -0.16705338 -0.52384123 -0.12718817 0.14986926 -521.34011 0 1163200 -521.34011 -521.34011 -0.20315081 -0.26587428 -0.18079028 -0.16278788 -521.34011 0 1163300 -521.34011 -521.34011 -0.27652518 -0.11640788 -0.36158269 -0.35158497 -521.34011 0 1163308 -521.34011 -521.34011 0.066950762 0.025849854 0.10922213 0.065780303 -521.34011 0 Loop time of 0.486566 on 1 procs for 390 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 = -521.339976845 -521.340109398 -521.340109398 Force two-norm initial, final = 0.347518 0.000175831 Force max component initial, final = 0.318814 8.1609e-05 Final line search alpha, max atom move = 1 8.1609e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42035 | 0.42035 | 0.42035 | 0.0 | 86.39 Neigh | 0.0068541 | 0.0068541 | 0.0068541 | 0.0 | 1.41 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 2.87 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04489 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 1163308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163308 -521.35522 -521.35522 -18.651843 -461.27911 94.425338 310.89824 -521.35522 0 1163400 -521.3559 -521.3559 -11.325957 -7.7191996 -7.6418172 -18.616855 -521.3559 0 1163500 -521.3559 -521.3559 -0.032569828 0.11676494 0.034885278 -0.2493597 -521.3559 0 1163600 -521.3559 -521.3559 -0.027599377 -0.14869107 -0.11767023 0.18356317 -521.3559 0 1163700 -521.3559 -521.3559 -0.0099971284 -0.31282327 0.094206781 0.1886251 -521.3559 0 1163800 -521.3559 -521.3559 0.0011709957 0.00014632008 0.0011431876 0.0022234794 -521.3559 0 1163900 -521.3559 -521.3559 -1.5640742e-08 2.5214493e-07 -5.3029489e-07 2.3122774e-07 -521.3559 0 1163962 -521.3559 -521.3559 2.3046008e-08 2.3606384e-08 3.5004784e-08 1.0526854e-08 -521.3559 0 Loop time of 0.822297 on 1 procs for 654 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 = -521.355222961 -521.355900751 -521.355900751 Force two-norm initial, final = 0.43361 4.07996e-11 Force max component initial, final = 0.344689 2.61572e-11 Final line search alpha, max atom move = 1 2.61572e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6914 | 0.6914 | 0.6914 | 0.0 | 84.08 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.80 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.07455 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1163962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163962 -521.36462 -521.36462 63.866383 -349.64707 24.494072 516.75215 -521.36462 0 1164000 -521.36605 -521.36605 27.910783 29.292896 29.255064 25.184388 -521.36605 0 1164100 -521.3661 -521.3661 1.6062655 5.8621309 4.149506 -5.1928402 -521.3661 0 1164200 -521.3661 -521.3661 0.053698198 0.045318646 0.065155544 0.050620405 -521.3661 0 1164300 -521.3661 -521.3661 2.3234562e-05 -4.6637794e-05 0.00021164057 -9.5299089e-05 -521.3661 0 1164400 -521.3661 -521.3661 2.2220925e-09 -1.5249175e-08 1.3785893e-08 8.1295599e-09 -521.3661 0 1164427 -521.3661 -521.3661 -2.8990757e-09 -1.5549811e-08 -7.9639802e-09 1.4816564e-08 -521.3661 0 Loop time of 0.580797 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.36462421 -521.366099695 -521.366099695 Force two-norm initial, final = 0.491694 2.2738e-11 Force max component initial, final = 0.386162 1.16228e-11 Final line search alpha, max atom move = 1 1.16228e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47135 | 0.47135 | 0.47135 | 0.0 | 81.16 Neigh | 0.04089 | 0.04089 | 0.04089 | 0.0 | 7.04 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 3.12 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04982 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1164427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164427 -521.36659 -521.36659 91.039794 -296.1308 -25.047199 594.29738 -521.36659 0 1164500 -521.36858 -521.36858 31.428756 25.375931 78.69142 -9.781083 -521.36858 0 1164600 -521.3686 -521.3686 0.23119 -0.085857734 0.57479933 0.20462841 -521.3686 0 1164700 -521.3686 -521.3686 0.12894047 0.23578229 0.25417819 -0.10313908 -521.3686 0 1164800 -521.3686 -521.3686 0.11225476 0.11708914 0.099796089 0.11987904 -521.3686 0 1164900 -521.3686 -521.3686 1.3568625e-05 3.8824879e-05 -0.00018135887 0.00018323987 -521.3686 0 1165000 -521.3686 -521.3686 2.0531473e-07 9.3843305e-09 -1.1450092e-06 1.751569e-06 -521.3686 0 1165055 -521.3686 -521.3686 -2.7769471e-07 -3.5896941e-07 -2.2316403e-07 -2.5095067e-07 -521.3686 0 Loop time of 0.794397 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 = -521.366592963 -521.368603044 -521.368603044 Force two-norm initial, final = 0.531062 3.67693e-10 Force max component initial, final = 0.444153 2.68338e-10 Final line search alpha, max atom move = 1 2.68338e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65845 | 0.65845 | 0.65845 | 0.0 | 82.89 Neigh | 0.040422 | 0.040422 | 0.040422 | 0.0 | 5.09 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 3.03 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.07061 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1165055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165055 -521.36132 -521.36132 81.368015 -293.76425 -33.287303 571.1556 -521.36132 0 1165100 -521.3634 -521.3634 65.794313 140.39901 8.3740299 48.6099 -521.3634 0 1165200 -521.36345 -521.36345 -0.6060219 -0.81143418 -0.31384961 -0.6927819 -521.36345 0 1165300 -521.36345 -521.36345 -1.1814487 0.051217057 -2.3033151 -1.292248 -521.36345 0 1165400 -521.36345 -521.36345 -0.41763535 -0.1217965 -0.39330677 -0.73780276 -521.36345 0 1165500 -521.36345 -521.36345 -0.30506474 -0.35225344 -0.33931663 -0.22362415 -521.36345 0 1165600 -521.36345 -521.36345 6.2047388e-05 3.9510401e-05 0.00016105276 -1.4421001e-05 -521.36345 0 1165700 -521.36345 -521.36345 6.7002625e-06 7.4558689e-06 6.8457389e-06 5.7991797e-06 -521.36345 0 1165800 -521.36345 -521.36345 -5.1224424e-07 -1.0858336e-06 -5.6076258e-08 -3.9482292e-07 -521.36345 0 1165833 -521.36345 -521.36345 -3.5530153e-08 9.7095361e-08 -1.3115692e-07 -7.2528905e-08 -521.36345 0 Loop time of 0.926804 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.361320491 -521.363450349 -521.363450349 Force two-norm initial, final = 0.521218 1.45662e-10 Force max component initial, final = 0.426903 9.80418e-11 Final line search alpha, max atom move = 1 9.80418e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 85.24 Neigh | 0.025124 | 0.025124 | 0.025124 | 0.0 | 2.71 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 2.94 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08341 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 : 1165833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165833 -521.3486 -521.3486 112.65371 -204.11233 -3.9788345 546.05228 -521.3486 0 1165900 -521.35065 -521.35065 -2.1509424 -4.3522233 -3.636182 1.5355781 -521.35065 0 1166000 -521.35067 -521.35067 -0.056763921 -0.035334751 -0.086246378 -0.048710635 -521.35067 0 1166040 -521.35067 -521.35067 -0.12361457 -0.032441329 -0.16625346 -0.17214893 -521.35067 0 Loop time of 0.3142 on 1 procs for 207 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 = -521.348596549 -521.350673942 -521.350673942 Force two-norm initial, final = 0.481431 0.000206006 Force max component initial, final = 0.40818 0.000128672 Final line search alpha, max atom move = 1 0.000128672 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23463 | 0.23463 | 0.23463 | 0.0 | 74.68 Neigh | 0.042408 | 0.042408 | 0.042408 | 0.0 | 13.50 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 3.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.08 Other | | 0.02627 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1166040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166040 -521.3277 -521.3277 189.9909 -50.111713 41.561651 578.52277 -521.3277 0 1166100 -521.32966 -521.32966 -4.0787267 -3.2244795 -4.0370018 -4.9746988 -521.32966 0 1166200 -521.32969 -521.32969 0.8366268 0.59856764 -0.38236518 2.2936779 -521.32969 0 1166300 -521.32969 -521.32969 0.70830616 1.1243045 0.45475789 0.54585604 -521.32969 0 1166400 -521.32969 -521.32969 -0.12257344 -0.84889026 1.6441281 -1.1629582 -521.32969 0 1166489 -521.32969 -521.32969 -0.11044967 -0.046635754 -0.165985 -0.11872827 -521.32969 0 Loop time of 0.570208 on 1 procs for 449 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 = -521.32770468 -521.329690419 -521.329690419 Force two-norm initial, final = 0.479186 0.000172374 Force max component initial, final = 0.432495 0.000124104 Final line search alpha, max atom move = 1 0.000124104 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46718 | 0.46718 | 0.46718 | 0.0 | 81.93 Neigh | 0.035496 | 0.035496 | 0.035496 | 0.0 | 6.23 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 3.07 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.04943 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1166489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166489 -521.29876 -521.29876 274.21745 72.653977 82.262786 667.73559 -521.29876 0 1166500 -521.30032 -521.30032 -366.31785 -214.64792 -115.19032 -769.1153 -521.30032 0 1166600 -521.30061 -521.30061 -0.65497789 -0.26829965 -0.023165874 -1.6734681 -521.30061 0 1166700 -521.30061 -521.30061 -0.13272773 -0.13136856 -0.14210057 -0.12471406 -521.30061 0 1166800 -521.30061 -521.30061 -7.3214411e-06 -1.8040622e-05 5.6297487e-06 -9.5534503e-06 -521.30061 0 1166900 -521.30061 -521.30061 -4.5107667e-09 -4.1385371e-08 3.0383472e-08 -2.5304001e-09 -521.30061 0 1166924 -521.30061 -521.30061 2.9307893e-08 3.756802e-08 2.1676145e-08 2.8679514e-08 -521.30061 0 Loop time of 0.563261 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.298763073 -521.300612326 -521.300612326 Force two-norm initial, final = 0.539468 4.60129e-11 Force max component initial, final = 0.499247 2.80929e-11 Final line search alpha, max atom move = 1 2.80929e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44924 | 0.44924 | 0.44924 | 0.0 | 79.76 Neigh | 0.047922 | 0.047922 | 0.047922 | 0.0 | 8.51 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.08 Other | | 0.04754 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1166924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166924 -521.26389 -521.26389 333.73074 130.26729 108.95621 761.96872 -521.26389 0 1167000 -521.26551 -521.26551 20.520976 54.75701 -6.0782259 12.884145 -521.26551 0 1167100 -521.26552 -521.26552 -0.20839138 0.034046074 -0.39742254 -0.26179767 -521.26552 0 1167200 -521.26552 -521.26552 -0.18588051 -0.13344929 -0.19988378 -0.22430846 -521.26552 0 1167300 -521.26552 -521.26552 -0.14414996 -0.84380533 1.35263 -0.94127452 -521.26552 0 1167381 -521.26552 -521.26552 0.0028725402 -0.022456479 0.040788976 -0.0097148765 -521.26552 0 Loop time of 0.562436 on 1 procs for 457 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 = -521.263892452 -521.26551742 -521.26551742 Force two-norm initial, final = 0.606519 3.56884e-05 Force max component initial, final = 0.56978 3.05066e-05 Final line search alpha, max atom move = 1 3.05066e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46636 | 0.46636 | 0.46636 | 0.0 | 82.92 Neigh | 0.029034 | 0.029034 | 0.029034 | 0.0 | 5.16 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 3.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.0489 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1167381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167381 -521.22725 -521.22725 353.76412 153.08462 122.39366 785.81409 -521.22725 0 1167400 -521.22836 -521.22836 -80.325733 -30.464334 -94.704388 -115.80848 -521.22836 0 1167500 -521.22851 -521.22851 1.5867491 -1.3679014 4.747962 1.3801867 -521.22851 0 1167600 -521.22851 -521.22851 1.905298 4.5778989 -0.2535481 1.3915432 -521.22851 0 1167700 -521.22851 -521.22851 0.25452159 0.47271144 0.087837512 0.20301581 -521.22851 0 1167800 -521.22851 -521.22851 0.12264777 0.44908928 0.48805643 -0.56920238 -521.22851 0 1167900 -521.22851 -521.22851 -0.012342916 -0.027381731 0.0089199257 -0.018566944 -521.22851 0 1168000 -521.22851 -521.22851 -0.0030973372 -0.0026589988 -0.0034201042 -0.0032129084 -521.22851 0 1168100 -521.22851 -521.22851 -1.3184327e-06 -5.3609828e-07 -1.3936691e-06 -2.0255307e-06 -521.22851 0 1168193 -521.22851 -521.22851 9.9898818e-08 4.1836591e-08 -5.4959278e-08 3.1281914e-07 -521.22851 0 Loop time of 0.965229 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.227245023 -521.22851338 -521.22851338 Force two-norm initial, final = 0.620428 2.41553e-10 Force max component initial, final = 0.5877 2.33944e-10 Final line search alpha, max atom move = 1 2.33944e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8096 | 0.8096 | 0.8096 | 0.0 | 83.88 Neigh | 0.040536 | 0.040536 | 0.040536 | 0.0 | 4.20 Comm | 0.029027 | 0.029027 | 0.029027 | 0.0 | 3.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.08506 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1168193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168193 -521.19399 -521.19399 344.14632 189.8719 121.94999 720.61706 -521.19399 0 1168200 -521.19449 -521.19449 -267.27095 -443.73163 -529.45189 171.37067 -521.19449 0 1168300 -521.19483 -521.19483 -0.51423965 -0.037036088 -1.8246196 0.31893673 -521.19483 0 1168400 -521.19483 -521.19483 1.1365822 1.5116329 0.96457451 0.93353916 -521.19483 0 1168500 -521.19483 -521.19483 0.021325804 0.041271219 -0.0089260034 0.031632196 -521.19483 0 1168600 -521.19483 -521.19483 -1.8876091e-05 7.3584121e-05 -8.3579186e-05 -4.6633207e-05 -521.19483 0 1168700 -521.19483 -521.19483 -1.4033666e-07 -1.2501334e-07 5.7594684e-08 -3.5359132e-07 -521.19483 0 1168787 -521.19483 -521.19483 1.8557096e-07 3.0657252e-07 2.1816979e-07 3.1970566e-08 -521.19483 0 Loop time of 0.739877 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 = -521.193988646 -521.194829558 -521.194829558 Force two-norm initial, final = 0.573602 2.84094e-10 Force max component initial, final = 0.539023 2.29347e-10 Final line search alpha, max atom move = 1 2.29347e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60886 | 0.60886 | 0.60886 | 0.0 | 82.29 Neigh | 0.042793 | 0.042793 | 0.042793 | 0.0 | 5.78 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 3.05 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.06491 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 : 1168787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168787 -521.16911 -521.16911 319.81415 252.63555 89.42474 617.38216 -521.16911 0 1168800 -521.16948 -521.16948 92.033651 143.26331 138.66015 -5.8225041 -521.16948 0 1168900 -521.16959 -521.16959 -2.4689206 -4.5475293 -1.6905332 -1.1686993 -521.16959 0 1169000 -521.16959 -521.16959 -0.025070518 -0.2573905 0.037382791 0.14479615 -521.16959 0 1169100 -521.16959 -521.16959 -0.012396407 -0.024635042 0.025863068 -0.038417249 -521.16959 0 1169200 -521.16959 -521.16959 -6.7847012e-06 -5.2876102e-06 -7.0954659e-06 -7.9710275e-06 -521.16959 0 1169300 -521.16959 -521.16959 2.0154872e-07 2.4909488e-07 2.4192067e-07 1.136306e-07 -521.16959 0 1169360 -521.16959 -521.16959 -1.4140685e-08 -1.1378349e-08 -1.0207966e-08 -2.0835741e-08 -521.16959 0 Loop time of 0.692284 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 = -521.169111646 -521.169586855 -521.169586855 Force two-norm initial, final = 0.507781 2.11523e-11 Force max component initial, final = 0.46187 1.55872e-11 Final line search alpha, max atom move = 1 1.55872e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56476 | 0.56476 | 0.56476 | 0.0 | 81.58 Neigh | 0.045102 | 0.045102 | 0.045102 | 0.0 | 6.51 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 3.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.06021 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 1169360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169360 -521.1559 -521.1559 287.07663 324.00117 22.070254 515.15846 -521.1559 0 1169400 -521.15612 -521.15612 3.3228825 -6.6195205 12.14186 4.4463076 -521.15612 0 1169500 -521.15614 -521.15614 -3.8783553 -4.9061502 -4.3918509 -2.3370647 -521.15614 0 1169600 -521.15614 -521.15614 -4.7184167 -3.3449583 -4.2282469 -6.582045 -521.15614 0 1169700 -521.15614 -521.15614 -3.1080423 -4.4302807 -3.0492624 -1.844584 -521.15614 0 1169800 -521.15615 -521.15615 -0.6150664 0.14491553 -0.90171734 -1.0883974 -521.15615 0 1169876 -521.15615 -521.15615 -0.042212751 -0.058809656 -0.013706404 -0.054122192 -521.15615 0 Loop time of 0.609675 on 1 procs for 516 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 = -521.155898622 -521.156146965 -521.156146965 Force two-norm initial, final = 0.457564 6.41054e-05 Force max component initial, final = 0.385444 4.40036e-05 Final line search alpha, max atom move = 1 4.40036e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52414 | 0.52414 | 0.52414 | 0.0 | 85.97 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 1.88 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.92 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05555 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 = 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 : 1169876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169876 -521.15448 -521.15448 232.33117 365.69632 -50.362124 381.65932 -521.15448 0 1169900 -521.15461 -521.15461 -2.7129758 6.726286 -17.0361 2.1708863 -521.15461 0 1170000 -521.15463 -521.15463 0.041025751 -0.032136762 -0.27920349 0.43441751 -521.15463 0 1170100 -521.15463 -521.15463 0.34805164 0.37266396 1.0357111 -0.3642201 -521.15463 0 1170200 -521.15463 -521.15463 0.29397723 0.63101358 0.21501487 0.035903249 -521.15463 0 1170300 -521.15463 -521.15463 0.0016170366 0.013949468 -0.0017414097 -0.007356949 -521.15463 0 1170331 -521.15463 -521.15463 0.00016414491 0.0005347774 -0.00013291114 9.0568476e-05 -521.15463 0 Loop time of 0.557145 on 1 procs for 455 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 = -521.154480675 -521.154633265 -521.154633265 Force two-norm initial, final = 0.399969 1.31305e-06 Force max component initial, final = 0.285588 4.00161e-07 Final line search alpha, max atom move = 1 4.00161e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46379 | 0.46379 | 0.46379 | 0.0 | 83.24 Neigh | 0.026215 | 0.026215 | 0.026215 | 0.0 | 4.71 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 3.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.04953 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 : 1170331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170331 -521.1618 -521.1618 124.83823 320.65406 -107.59648 161.45711 -521.1618 0 1170400 -521.16203 -521.16203 5.3296591 -2.3818144 0.32887073 18.041921 -521.16203 0 1170500 -521.16204 -521.16204 0.82469571 0.91796213 0.81481453 0.74131045 -521.16204 0 1170600 -521.16204 -521.16204 0.30550152 0.058841399 0.3219412 0.53572195 -521.16204 0 1170700 -521.16204 -521.16204 -0.031942479 -0.14732312 -0.27064813 0.32214381 -521.16204 0 1170800 -521.16204 -521.16204 -0.0017887943 -0.0029649875 -0.0049974082 0.002596013 -521.16204 0 1170900 -521.16204 -521.16204 -0.0038286662 -0.022334472 0.0049477375 0.0059007355 -521.16204 0 1171000 -521.16204 -521.16204 -0.0067806343 -0.0072010229 -0.0052311655 -0.0079097145 -521.16204 0 1171100 -521.16204 -521.16204 1.2358297e-06 3.0188546e-06 -3.1231689e-05 3.1920323e-05 -521.16204 0 1171129 -521.16204 -521.16204 -5.9409676e-06 -5.9092759e-06 -6.0797013e-06 -5.8339255e-06 -521.16204 0 Loop time of 0.891404 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.161797182 -521.162035367 -521.162035367 Force two-norm initial, final = 0.289706 8.04059e-09 Force max component initial, final = 0.239955 4.55001e-09 Final line search alpha, max atom move = 1 4.55001e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76919 | 0.76919 | 0.76919 | 0.0 | 86.29 Neigh | 0.014469 | 0.014469 | 0.014469 | 0.0 | 1.62 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 2.92 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.08072 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 1171129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171129 -521.17362 -521.17362 -45.888295 172.44283 -156.8596 -153.24812 -521.17362 0 1171200 -521.17431 -521.17431 -2.0838731 -1.5598442 -1.2633649 -3.4284103 -521.17431 0 1171300 -521.17432 -521.17432 -4.9528361 -1.4674815 -5.5692561 -7.8217708 -521.17432 0 1171400 -521.17432 -521.17432 -2.5030659 -4.4300286 -2.3649654 -0.71420387 -521.17432 0 1171500 -521.17432 -521.17432 1.3349178 1.3903119 1.4379803 1.1764611 -521.17432 0 1171600 -521.17432 -521.17432 0.1193017 0.22609335 -0.041031532 0.17284327 -521.17432 0 1171700 -521.17432 -521.17432 -0.00020943038 0.0018073727 -0.0017996325 -0.00063603136 -521.17432 0 1171800 -521.17432 -521.17432 -4.320807e-06 -3.7183642e-06 -5.1240701e-06 -4.1199868e-06 -521.17432 0 1171863 -521.17432 -521.17432 7.6790689e-08 8.9666268e-08 -2.1023431e-09 1.4280814e-07 -521.17432 0 Loop time of 0.878044 on 1 procs for 734 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 = -521.173620622 -521.174320167 -521.174320167 Force two-norm initial, final = 0.235577 2.16566e-10 Force max component initial, final = 0.129045 1.0687e-10 Final line search alpha, max atom move = 1 1.0687e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 83.84 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 3.97 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 3.01 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.07951 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1171863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171863 -521.18743 -521.18743 -225.63868 13.582999 -195.3906 -495.10845 -521.18743 0 1171900 -521.18888 -521.18888 59.444057 32.695325 87.081071 58.555776 -521.18888 0 1172000 -521.18906 -521.18906 -11.45507 -28.164405 9.848754 -16.04956 -521.18906 0 1172100 -521.18906 -521.18906 -0.33952005 -0.19888286 0.11213381 -0.93181109 -521.18906 0 1172200 -521.18907 -521.18907 -0.21693645 -1.7985672 1.2947853 -0.14702751 -521.18907 0 1172300 -521.18907 -521.18907 -0.21790451 0.067802685 -0.63858633 -0.082929878 -521.18907 0 1172400 -521.18907 -521.18907 -0.34911158 -0.055758979 -0.20902353 -0.78255224 -521.18907 0 1172500 -521.18907 -521.18907 -0.15753023 -0.19190916 -0.10132461 -0.17935692 -521.18907 0 1172600 -521.18907 -521.18907 0.038831146 0.039964745 0.044181003 0.032347691 -521.18907 0 1172700 -521.18907 -521.18907 -1.5034841e-07 2.2451461e-07 -5.7285511e-06 5.0529912e-06 -521.18907 0 1172800 -521.18907 -521.18907 -1.507001e-07 -1.5206115e-07 -1.5967566e-07 -1.403635e-07 -521.18907 0 1172853 -521.18907 -521.18907 1.4944894e-08 2.5898103e-08 1.6432743e-08 2.5038367e-09 -521.18907 0 Loop time of 1.16584 on 1 procs for 990 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 = -521.187433576 -521.189065192 -521.189065192 Force two-norm initial, final = 0.424717 2.37521e-11 Force max component initial, final = 0.370479 1.93747e-11 Final line search alpha, max atom move = 1 1.93747e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98142 | 0.98142 | 0.98142 | 0.0 | 84.18 Neigh | 0.042078 | 0.042078 | 0.042078 | 0.0 | 3.61 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 3.04 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.09 Other | | 0.1057 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1172853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172853 -521.20367 -521.20367 -339.33618 -44.435559 -204.36204 -769.21094 -521.20367 0 1172900 -521.20614 -521.20614 110.49121 -64.310841 203.07329 192.71118 -521.20614 0 1173000 -521.20639 -521.20639 1.6205429 1.6003956 1.6831601 1.578073 -521.20639 0 1173100 -521.20639 -521.20639 -0.57957053 -0.67300855 -0.55820621 -0.50749681 -521.20639 0 1173200 -521.20639 -521.20639 0.0018732649 0.1693715 -0.086990791 -0.076760918 -521.20639 0 1173300 -521.20639 -521.20639 -0.0012354775 -0.0013887044 -2.5596146e-05 -0.0022921319 -521.20639 0 1173400 -521.20639 -521.20639 -3.7894124e-07 4.3430909e-06 -9.9504958e-06 4.4705812e-06 -521.20639 0 1173491 -521.20639 -521.20639 -7.753074e-08 9.634898e-08 -1.6297213e-07 -1.6596907e-07 -521.20639 0 Loop time of 0.802609 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 = -521.203668248 -521.206389561 -521.206389561 Force two-norm initial, final = 0.622269 1.89818e-10 Force max component initial, final = 0.575483 1.24177e-10 Final line search alpha, max atom move = 1 1.24177e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 81.14 Neigh | 0.053985 | 0.053985 | 0.053985 | 0.0 | 6.73 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 3.17 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.08 Other | | 0.07111 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1173491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173491 -521.22395 -521.22395 -348.27679 19.015283 -160.42833 -903.41731 -521.22395 0 1173500 -521.22624 -521.22624 151.24337 179.08563 429.41291 -154.76843 -521.22624 0 1173600 -521.22733 -521.22733 0.46399766 -0.50964255 0.086242247 1.8153933 -521.22733 0 1173700 -521.22734 -521.22734 -0.042805879 -0.26763887 -0.065231653 0.20445289 -521.22734 0 1173800 -521.22734 -521.22734 -0.017362226 -0.023186328 -0.017693292 -0.01120706 -521.22734 0 1173900 -521.22734 -521.22734 -2.4124379e-07 -4.564025e-07 -3.3927198e-07 7.1943119e-08 -521.22734 0 1173944 -521.22734 -521.22734 -1.123579e-07 -1.1795406e-07 -1.2339964e-07 -9.571999e-08 -521.22734 0 Loop time of 0.550773 on 1 procs for 453 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 = -521.223948646 -521.227337366 -521.227337366 Force two-norm initial, final = 0.713438 1.72819e-10 Force max component initial, final = 0.675722 9.2272e-11 Final line search alpha, max atom move = 1 9.2272e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45283 | 0.45283 | 0.45283 | 0.0 | 82.22 Neigh | 0.031059 | 0.031059 | 0.031059 | 0.0 | 5.64 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 3.11 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04917 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1173944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173944 -521.24802 -521.24802 -271.0998 120.69581 -59.488713 -874.50648 -521.24802 0 1174000 -521.25123 -521.25123 -24.238568 -34.407307 -28.428576 -9.8798219 -521.25123 0 1174100 -521.25132 -521.25132 -34.773387 -23.645825 -25.465291 -55.209045 -521.25132 0 1174200 -521.25132 -521.25132 2.0969755 2.8763997 1.1900896 2.2244373 -521.25132 0 1174300 -521.25132 -521.25132 0.15979479 0.091653692 0.15370666 0.23402401 -521.25132 0 1174339 -521.25132 -521.25132 0.0015455934 0.0013125466 0.0016771388 0.0016470949 -521.25132 0 Loop time of 0.522066 on 1 procs for 395 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 = -521.248024577 -521.251323248 -521.251323248 Force two-norm initial, final = 0.689817 2.89626e-06 Force max component initial, final = 0.653921 1.25377e-06 Final line search alpha, max atom move = 1 1.25377e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38846 | 0.38846 | 0.38846 | 0.0 | 74.41 Neigh | 0.073269 | 0.073269 | 0.073269 | 0.0 | 14.03 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 3.49 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.08 Other | | 0.04163 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 142 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 : 1174339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174339 -521.27243 -521.27243 -154.42245 184.33629 71.822239 -719.42586 -521.27243 0 1174400 -521.27499 -521.27499 -46.725564 -55.910012 -40.026489 -44.240191 -521.27499 0 1174500 -521.27503 -521.27503 -0.90085948 -0.39277099 -1.330255 -0.97955244 -521.27503 0 1174600 -521.27503 -521.27503 -0.023958921 -0.17434373 0.0073862295 0.09508074 -521.27503 0 1174700 -521.27503 -521.27503 -0.015486308 -0.053773322 -0.005785656 0.013100054 -521.27503 0 1174800 -521.27503 -521.27503 6.5328353e-07 3.1072236e-06 -3.9853151e-06 2.8379421e-06 -521.27503 0 1174900 -521.27503 -521.27503 -3.6121773e-08 -3.2615859e-08 -3.6337234e-08 -3.9412226e-08 -521.27503 0 1174960 -521.27503 -521.27503 2.4529567e-08 5.3378131e-08 2.614053e-08 -5.9299601e-09 -521.27503 0 Loop time of 0.768268 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.272434069 -521.275030657 -521.275030657 Force two-norm initial, final = 0.585955 4.73973e-11 Force max component initial, final = 0.537829 3.98929e-11 Final line search alpha, max atom move = 1 3.98929e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62243 | 0.62243 | 0.62243 | 0.0 | 81.02 Neigh | 0.05357 | 0.05357 | 0.05357 | 0.0 | 6.97 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 3.18 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.09 Other | | 0.06699 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1174960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174960 -521.29301 -521.29301 -42.86809 217.77431 184.47832 -530.8569 -521.29301 0 1175000 -521.29458 -521.29458 41.865985 -40.981195 -39.865148 206.4443 -521.29458 0 1175100 -521.29468 -521.29468 -1.7051583 -0.43435607 -0.22343815 -4.4576807 -521.29468 0 1175200 -521.29468 -521.29468 -1.9532075 -2.795397 -3.3811494 0.31692394 -521.29468 0 1175300 -521.29468 -521.29468 0.060133019 -0.12653175 0.15750066 0.14943015 -521.29468 0 1175400 -521.29468 -521.29468 0.0010836206 0.0009559681 0.001299621 0.00099527276 -521.29468 0 1175500 -521.29468 -521.29468 -5.3709364e-08 7.8276846e-08 -2.7177636e-07 3.2371426e-08 -521.29468 0 1175559 -521.29468 -521.29468 6.6265444e-09 -3.6008933e-09 6.2313819e-09 1.7249145e-08 -521.29468 0 Loop time of 0.70983 on 1 procs for 599 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 = -521.293005477 -521.294678739 -521.294678739 Force two-norm initial, final = 0.473984 2.11865e-11 Force max component initial, final = 0.396786 1.28946e-11 Final line search alpha, max atom move = 1 1.28946e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5809 | 0.5809 | 0.5809 | 0.0 | 81.84 Neigh | 0.04359 | 0.04359 | 0.04359 | 0.0 | 6.14 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.06227 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1175559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175559 -521.30896 -521.30896 18.766737 188.41036 248.5488 -380.65895 -521.30896 0 1175600 -521.30976 -521.30976 -7.4495438 -7.356783 -8.1641506 -6.8276978 -521.30976 0 1175700 -521.30981 -521.30981 -1.1077041 0.29957262 -2.4575097 -1.1651752 -521.30981 0 1175800 -521.30981 -521.30981 0.026358589 -0.058131092 0.10816968 0.029037175 -521.30981 0 1175900 -521.30981 -521.30981 0.90392811 1.2022639 0.68495714 0.82456325 -521.30981 0 1176000 -521.30981 -521.30981 0.073811407 0.076072716 0.07367231 0.071689194 -521.30981 0 1176100 -521.30981 -521.30981 3.600211e-05 7.907198e-05 2.1512722e-05 7.4216284e-06 -521.30981 0 1176200 -521.30981 -521.30981 -1.1947339e-05 6.2765198e-06 -2.2494441e-05 -1.9624095e-05 -521.30981 0 1176300 -521.30981 -521.30981 1.0077447e-08 1.2405497e-07 -2.161085e-07 1.2228587e-07 -521.30981 0 1176324 -521.30981 -521.30981 -1.7139687e-08 -9.3189373e-09 -1.3559994e-08 -2.8540128e-08 -521.30981 0 Loop time of 0.892414 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.308958281 -521.309810552 -521.309810552 Force two-norm initial, final = 0.382056 3.13991e-11 Force max component initial, final = 0.284485 2.13321e-11 Final line search alpha, max atom move = 1 2.13321e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75309 | 0.75309 | 0.75309 | 0.0 | 84.39 Neigh | 0.029838 | 0.029838 | 0.029838 | 0.0 | 3.34 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.01 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.08159 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1176324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176324 -521.32367 -521.32367 -6.0236677 -15.383307 258.60749 -261.29518 -521.32367 0 1176400 -521.32397 -521.32397 6.5932664 7.7866856 2.9759956 9.0171179 -521.32397 0 1176500 -521.32397 -521.32397 1.0256115 1.2455803 0.69732157 1.1339326 -521.32397 0 1176600 -521.32397 -521.32397 1.3429756 2.1351581 0.71462769 1.1791409 -521.32397 0 1176700 -521.32397 -521.32397 -1.401278 0.69624443 -2.5736794 -2.3263991 -521.32397 0 1176800 -521.32397 -521.32397 -0.20161101 -0.2269094 0.083564761 -0.46148838 -521.32397 0 1176900 -521.32397 -521.32397 -0.18123561 -0.10686024 -0.36968103 -0.067165555 -521.32397 0 1177000 -521.32397 -521.32397 -0.036868328 -0.03439727 0.031834873 -0.10804259 -521.32397 0 1177100 -521.32397 -521.32397 3.7707418e-05 0.00025173661 -0.0028799557 0.0027413414 -521.32397 0 1177200 -521.32397 -521.32397 1.6535929e-07 2.1033435e-07 1.2473981e-07 1.610037e-07 -521.32397 0 1177300 -521.32397 -521.32397 -3.4329242e-09 -3.1354295e-09 -3.06179e-09 -4.101553e-09 -521.32397 0 1177313 -521.32397 -521.32397 4.9868859e-09 9.5695867e-10 -9.3689483e-10 1.4940594e-08 -521.32397 0 Loop time of 1.17324 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.323672848 -521.323966313 -521.323966313 Force two-norm initial, final = 0.280727 1.27652e-11 Force max component initial, final = 0.195262 1.11657e-11 Final line search alpha, max atom move = 1 1.11657e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 85.66 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 1.92 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 2.97 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.1095 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1177313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177313 -521.34042 -521.34042 -70.119215 -321.89681 221.63686 -110.09769 -521.34042 0 1177400 -521.34047 -521.34047 -2.2144824 -1.5565207 -2.1888098 -2.8981168 -521.34047 0 1177493 -521.34047 -521.34047 0.14947185 0.12381498 0.16907276 0.15552781 -521.34047 0 Loop time of 0.241032 on 1 procs for 180 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 = -521.340420476 -521.340468666 -521.340468666 Force two-norm initial, final = 0.303842 0.000197959 Force max component initial, final = 0.240535 0.000126322 Final line search alpha, max atom move = 1 0.000126322 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20439 | 0.20439 | 0.20439 | 0.0 | 84.80 Neigh | 0.0060658 | 0.0060658 | 0.0060658 | 0.0 | 2.52 Comm | 0.007195 | 0.007195 | 0.007195 | 0.0 | 2.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.09 Other | | 0.02314 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 : 1177493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177493 -521.35814 -521.35814 -78.733358 -499.44269 149.22675 114.01587 -521.35814 0 1177500 -521.35832 -521.35832 10.715302 -172.10001 36.432351 167.81356 -521.35832 0 1177600 -521.35836 -521.35836 0.68901264 6.1183327 2.3815802 -6.432875 -521.35836 0 1177700 -521.35836 -521.35836 0.0026734645 0.0040364242 0.0023146596 0.0016693095 -521.35836 0 1177800 -521.35836 -521.35836 0.00023232395 0.001713038 -0.00020566192 -0.00081040417 -521.35836 0 1177900 -521.35836 -521.35836 4.0302784e-06 3.0909502e-06 5.9246594e-06 3.0752256e-06 -521.35836 0 1177996 -521.35836 -521.35836 5.1538134e-09 -4.6425352e-09 4.2744049e-09 1.5829571e-08 -521.35836 0 Loop time of 0.641053 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.358140529 -521.358360497 -521.358360497 Force two-norm initial, final = 0.402574 2.62442e-11 Force max component initial, final = 0.373193 1.18273e-11 Final line search alpha, max atom move = 1 1.18273e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54621 | 0.54621 | 0.54621 | 0.0 | 85.21 Neigh | 0.013566 | 0.013566 | 0.013566 | 0.0 | 2.12 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.06157 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 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 = 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 : 1177996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177996 -521.37247 -521.37247 -13.010293 -456.90211 61.205968 356.66526 -521.37247 0 1178000 -521.37294 -521.37294 27.743454 158.61678 688.27699 -763.6634 -521.37294 0 1178100 -521.3733 -521.3733 5.695745 0.2060531 10.981786 5.899396 -521.3733 0 1178200 -521.3733 -521.3733 -0.59713292 -0.89501151 -0.18089666 -0.7154906 -521.3733 0 1178300 -521.3733 -521.3733 -0.16564425 -0.43500057 -0.28722434 0.22529217 -521.3733 0 1178400 -521.3733 -521.3733 0.0010140711 -0.0055492863 0.010772456 -0.002180956 -521.3733 0 1178500 -521.3733 -521.3733 0.0096380471 0.010772156 0.0090878703 0.0090541149 -521.3733 0 1178600 -521.3733 -521.3733 -0.0027010814 -0.00048260201 -0.0038758684 -0.0037447737 -521.3733 0 1178700 -521.3733 -521.3733 -7.4494515e-08 -0.00086181254 -0.00033147985 0.0011930689 -521.3733 0 1178705 -521.3733 -521.3733 -0.00023915972 -0.00020927345 -0.00030620555 -0.00020200017 -521.3733 0 Loop time of 0.902683 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.372469306 -521.373302419 -521.373302419 Force two-norm initial, final = 0.45025 7.45667e-07 Force max component initial, final = 0.34141 2.28809e-07 Final line search alpha, max atom move = 1 2.28809e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75118 | 0.75118 | 0.75118 | 0.0 | 83.22 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 4.34 Comm | 0.027681 | 0.027681 | 0.027681 | 0.0 | 3.07 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.08364 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1178705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178705 -521.38013 -521.38013 46.630092 -355.72399 -15.935574 511.54984 -521.38013 0 1178800 -521.38165 -521.38165 20.938695 18.566019 27.338128 16.911937 -521.38165 0 1178900 -521.38165 -521.38165 1.3184686 0.33602761 1.4630023 2.1563759 -521.38165 0 1179000 -521.38165 -521.38165 0.315044 0.33541227 0.49392219 0.11579755 -521.38165 0 1179100 -521.38165 -521.38165 -0.22563342 -0.024050913 -0.38095937 -0.27188997 -521.38165 0 1179200 -521.38165 -521.38165 -1.353265e-05 -0.02146778 0.008656676 0.012770506 -521.38165 0 1179300 -521.38165 -521.38165 0.019166417 0.0167512 0.020372353 0.020375697 -521.38165 0 1179400 -521.38165 -521.38165 -0.00098219473 -0.0013198654 0.0043512205 -0.0059779393 -521.38165 0 1179500 -521.38165 -521.38165 -1.7217802e-06 -1.3799464e-06 -1.6430315e-06 -2.1423626e-06 -521.38165 0 1179600 -521.38165 -521.38165 -1.229365e-08 2.2422553e-08 -1.8569153e-08 -4.073435e-08 -521.38165 0 1179620 -521.38165 -521.38165 5.9472824e-08 4.0745249e-08 5.8494423e-08 7.9178802e-08 -521.38165 0 Loop time of 1.15261 on 1 procs for 915 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 = -521.380127996 -521.381650474 -521.381650474 Force two-norm initial, final = 0.492727 7.97631e-11 Force max component initial, final = 0.382267 5.91609e-11 Final line search alpha, max atom move = 1 5.91609e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9846 | 0.9846 | 0.9846 | 0.0 | 85.42 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 2.07 Comm | 0.034083 | 0.034083 | 0.034083 | 0.0 | 2.96 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.09 Other | | 0.1088 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4678 ave 4678 max 4678 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 : 1179620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179620 -521.3804 -521.3804 57.792072 -318.24403 -53.808579 545.42883 -521.3804 0 1179700 -521.38228 -521.38228 -2.9306129 10.10709 -15.68416 -3.2147688 -521.38228 0 1179800 -521.38229 -521.38229 -1.6131532 -1.5496046 -1.5162539 -1.773601 -521.38229 0 1179900 -521.38229 -521.38229 -0.29450374 0.40356392 -1.2956123 0.0085371133 -521.38229 0 1180000 -521.38229 -521.38229 -0.98409633 -3.4126239 1.1645405 -0.70420552 -521.38229 0 1180100 -521.38229 -521.38229 0.0048424788 0.012784201 -0.000639795 0.0023830301 -521.38229 0 1180200 -521.38229 -521.38229 0.032705901 0.033092084 0.033449888 0.031575731 -521.38229 0 1180300 -521.38229 -521.38229 0.00063136208 0.0026593146 0.0008388075 -0.0016040359 -521.38229 0 1180400 -521.38229 -521.38229 1.5312769e-05 2.1109764e-05 6.8549115e-06 1.7973632e-05 -521.38229 0 1180500 -521.38229 -521.38229 1.7897417e-08 1.8536798e-08 2.2005553e-08 1.31499e-08 -521.38229 0 1180523 -521.38229 -521.38229 -4.2864882e-08 1.6636917e-08 -7.3908219e-08 -7.1323344e-08 -521.38229 0 Loop time of 1.13251 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.380402754 -521.382289517 -521.382289517 Force two-norm initial, final = 0.509084 7.8278e-11 Force max component initial, final = 0.40762 5.524e-11 Final line search alpha, max atom move = 1 5.524e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96997 | 0.96997 | 0.96997 | 0.0 | 85.65 Neigh | 0.020061 | 0.020061 | 0.020061 | 0.0 | 1.77 Comm | 0.033316 | 0.033316 | 0.033316 | 0.0 | 2.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.09 Other | | 0.1079 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4686 ave 4686 max 4686 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 = 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 : 1180523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180523 -521.41063 -521.41063 -407.66042 -332.42696 -53.225832 -837.32847 -521.41063 0 1180600 -521.41241 -521.41241 8.1960563 -103.22733 13.963254 113.85225 -521.41241 0 1180700 -521.41244 -521.41244 -0.42122653 -0.13786399 0.25088108 -1.3766967 -521.41244 0 1180800 -521.41244 -521.41244 0.96305013 3.1274217 -0.25828254 0.020011269 -521.41244 0 1180900 -521.41244 -521.41244 0.40083904 0.24653619 0.053844803 0.90213613 -521.41244 0 1181000 -521.41244 -521.41244 0.049657858 0.037481361 0.033271333 0.078220882 -521.41244 0 1181100 -521.41244 -521.41244 -0.040954973 -0.042574363 -0.048628955 -0.031661601 -521.41244 0 1181200 -521.41244 -521.41244 -6.3943187e-05 -3.5452733e-05 0.00024889006 -0.00040526689 -521.41244 0 1181300 -521.41244 -521.41244 2.5264492e-08 3.2523351e-08 8.6068145e-09 3.4663311e-08 -521.41244 0 1181341 -521.41244 -521.41244 -1.0923152e-08 1.6339737e-08 2.8314941e-10 -4.9392342e-08 -521.41244 0 Loop time of 1.07018 on 1 procs for 818 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.41062526 -521.412442247 -521.412442247 Force two-norm initial, final = 0.691919 4.2449e-11 Force max component initial, final = 0.625825 3.69179e-11 Final line search alpha, max atom move = 1 3.69179e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8964 | 0.8964 | 0.8964 | 0.0 | 83.76 Neigh | 0.043226 | 0.043226 | 0.043226 | 0.0 | 4.04 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 2.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.09 Other | | 0.09755 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1181341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181341 -521.40581 -521.40581 105.5584 -162.35517 -61.394741 540.42511 -521.40581 0 1181400 -521.40764 -521.40764 2.3645197 2.5320335 9.7660784 -5.2045528 -521.40764 0 1181500 -521.40765 -521.40765 0.82811564 0.60328907 2.0910385 -0.20998062 -521.40765 0 1181600 -521.40765 -521.40765 0.29224892 0.22717274 0.62062197 0.028952058 -521.40765 0 1181700 -521.40765 -521.40765 -0.12454814 -0.43583978 0.16087757 -0.098682216 -521.40765 0 1181800 -521.40765 -521.40765 -2.8095127e-05 0.00076174072 -0.0019978804 0.0011518543 -521.40765 0 1181900 -521.40765 -521.40765 6.6389817e-07 3.0114041e-06 -2.7571134e-06 1.7374038e-06 -521.40765 0 1181997 -521.40765 -521.40765 -1.2484523e-08 -1.3490313e-08 -5.5827936e-09 -1.8380462e-08 -521.40765 0 Loop time of 0.847817 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.405811594 -521.407649533 -521.407649533 Force two-norm initial, final = 0.464855 2.14215e-11 Force max component initial, final = 0.403843 1.37338e-11 Final line search alpha, max atom move = 1 1.37338e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71389 | 0.71389 | 0.71389 | 0.0 | 84.20 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 3.59 Comm | 0.02503 | 0.02503 | 0.02503 | 0.0 | 2.95 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.07757 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1181997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181997 -521.39015 -521.39015 216.97316 26.096182 -4.296636 629.11993 -521.39015 0 1182000 -521.39026 -521.39026 478.0761 447.35582 446.82699 540.0455 -521.39026 0 1182100 -521.39217 -521.39217 3.1715908 -12.359348 -20.802935 42.677055 -521.39217 0 1182200 -521.39218 -521.39218 0.14421796 0.09938455 0.086972625 0.2462967 -521.39218 0 1182300 -521.39218 -521.39218 0.2758702 0.21047222 0.066636764 0.5505016 -521.39218 0 1182400 -521.39218 -521.39218 0.016946621 0.018700025 0.027709293 0.0044305469 -521.39218 0 1182500 -521.39218 -521.39218 0.00081901436 0.001426675 -0.00068876863 0.0017191368 -521.39218 0 1182600 -521.39218 -521.39218 2.0095229e-05 -6.754479e-05 0.00012164803 6.1824503e-06 -521.39218 0 1182700 -521.39218 -521.39218 3.0844231e-08 -5.5020294e-06 -5.8950306e-07 6.1840652e-06 -521.39218 0 1182766 -521.39218 -521.39218 3.4785813e-08 -1.7307254e-07 3.8250278e-07 -1.050728e-07 -521.39218 0 Loop time of 0.9464 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.390149837 -521.392183578 -521.392183578 Force two-norm initial, final = 0.511561 3.25845e-10 Force max component initial, final = 0.470165 2.85903e-10 Final line search alpha, max atom move = 1 2.85903e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8022 | 0.8022 | 0.8022 | 0.0 | 84.76 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 3.21 Comm | 0.02756 | 0.02756 | 0.02756 | 0.0 | 2.91 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.10 Other | | 0.08519 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1182766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182766 -521.36376 -521.36376 329.01808 161.14024 61.953582 763.96042 -521.36376 0 1182800 -521.36579 -521.36579 -2.3554361 -8.6102108 -13.519566 15.063468 -521.36579 0 1182900 -521.36589 -521.36589 -4.1638031 12.17627 -17.301665 -7.3660145 -521.36589 0 1183000 -521.36589 -521.36589 0.23042829 0.25355768 0.47403007 -0.036302875 -521.36589 0 1183100 -521.36589 -521.36589 0.95331495 0.8884044 2.3984373 -0.42689689 -521.36589 0 1183200 -521.36589 -521.36589 -0.24230257 -0.23112165 -0.28670683 -0.20907924 -521.36589 0 1183300 -521.36589 -521.36589 -0.0081772886 -0.19899698 0.19702373 -0.022558618 -521.36589 0 1183400 -521.36589 -521.36589 0.060822405 0.089754951 0.10719022 -0.014477954 -521.36589 0 1183500 -521.36589 -521.36589 0.0072785555 -0.024468903 0.13361779 -0.087313218 -521.36589 0 1183600 -521.36589 -521.36589 -0.00077828148 -0.00081915953 -0.0006962741 -0.0008194108 -521.36589 0 1183700 -521.36589 -521.36589 -1.255303e-07 1.9396765e-07 -1.9383538e-06 1.3677953e-06 -521.36589 0 1183725 -521.36589 -521.36589 3.9309625e-08 5.0744775e-08 4.844278e-08 1.8741319e-08 -521.36589 0 Loop time of 1.25619 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.363760352 -521.365886264 -521.365886264 Force two-norm initial, final = 0.618151 5.96821e-11 Force max component initial, final = 0.571003 3.79336e-11 Final line search alpha, max atom move = 1 3.79336e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 83.41 Neigh | 0.056876 | 0.056876 | 0.056876 | 0.0 | 4.53 Comm | 0.037394 | 0.037394 | 0.037394 | 0.0 | 2.98 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.09 Other | | 0.1127 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1183725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183725 -521.32902 -521.32902 421.53366 242.3226 126.71517 895.56319 -521.32902 0 1183800 -521.33106 -521.33106 -65.9344 -72.747741 -79.371007 -45.684452 -521.33106 0 1183900 -521.3311 -521.3311 0.47497074 0.26792935 0.69345254 0.46353033 -521.3311 0 1184000 -521.3311 -521.3311 0.25772952 0.069452746 0.53210916 0.17162665 -521.3311 0 1184100 -521.3311 -521.3311 0.045787758 0.14775308 -0.03439036 0.024000555 -521.3311 0 1184200 -521.3311 -521.3311 -0.29751605 -0.28352597 -0.2125201 -0.39650208 -521.3311 0 1184300 -521.3311 -521.3311 -0.30832488 -0.65486114 0.0013780619 -0.27149155 -521.3311 0 1184400 -521.3311 -521.3311 -0.10083873 -0.15372604 -0.044981924 -0.10380823 -521.3311 0 1184500 -521.3311 -521.3311 0.02503208 0.024234856 0.025993143 0.024868241 -521.3311 0 1184600 -521.3311 -521.3311 0.00010818155 -0.0004171071 0.00038631008 0.00035534167 -521.3311 0 1184619 -521.3311 -521.3311 -4.0370636e-05 -3.3226242e-05 -5.2563499e-05 -3.5322167e-05 -521.3311 0 Loop time of 1.17042 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.329017298 -521.331098103 -521.331098103 Force two-norm initial, final = 0.724027 5.50539e-08 Force max component initial, final = 0.669465 3.93021e-08 Final line search alpha, max atom move = 1 3.93021e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97305 | 0.97305 | 0.97305 | 0.0 | 83.14 Neigh | 0.055686 | 0.055686 | 0.055686 | 0.0 | 4.76 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 3.07 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.09 Other | | 0.1045 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1184619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184619 -521.29037 -521.29037 471.08338 293.96307 182.14845 937.13864 -521.29037 0 1184700 -521.29214 -521.29214 -6.6200362 -1.7929327 -10.420771 -7.6464053 -521.29214 0 1184800 -521.29216 -521.29216 0.82426119 0.44809615 1.613481 0.41120647 -521.29216 0 1184900 -521.29216 -521.29216 0.30048053 0.21498381 0.49511849 0.1913393 -521.29216 0 1185000 -521.29216 -521.29216 -0.029894105 -0.26483084 -0.83914312 1.0142916 -521.29216 0 1185071 -521.29216 -521.29216 -0.0057950781 0.01142729 0.25863669 -0.28744921 -521.29216 0 Loop time of 0.599621 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.290365582 -521.292164072 -521.292164072 Force two-norm initial, final = 0.76403 0.000307102 Force max component initial, final = 0.700667 0.00021491 Final line search alpha, max atom move = 1 0.00021491 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49386 | 0.49386 | 0.49386 | 0.0 | 82.36 Neigh | 0.034004 | 0.034004 | 0.034004 | 0.0 | 5.67 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.02 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.05302 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185071 -521.25296 -521.25296 451.14637 311.25755 206.22367 835.95789 -521.25296 0 1185100 -521.25408 -521.25408 20.965182 57.501232 -69.285188 74.679501 -521.25408 0 1185200 -521.25421 -521.25421 3.5971475 5.9588799 1.8176764 3.014886 -521.25421 0 1185300 -521.25421 -521.25421 0.57278692 0.66899743 0.52516021 0.52420312 -521.25421 0 1185400 -521.25421 -521.25421 0.064775356 0.26993323 0.22915201 -0.30475917 -521.25421 0 1185500 -521.25421 -521.25421 0.0025909347 -0.009190534 0.013899124 0.0030642139 -521.25421 0 1185553 -521.25421 -521.25421 -0.0047896062 0.01390711 -0.038663492 0.010387563 -521.25421 0 Loop time of 0.662754 on 1 procs for 482 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 = -521.252963516 -521.25421278 -521.25421278 Force two-norm initial, final = 0.696233 3.18552e-05 Force max component initial, final = 0.625136 2.89192e-05 Final line search alpha, max atom move = 1 2.89192e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54259 | 0.54259 | 0.54259 | 0.0 | 81.87 Neigh | 0.040472 | 0.040472 | 0.040472 | 0.0 | 6.11 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.01 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05907 | | | 8.91 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 = 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 : 1185553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185553 -521.22126 -521.22126 360.94373 277.6905 164.10585 641.03485 -521.22126 0 1185600 -521.22188 -521.22188 -9.8129522 -10.201001 -14.466155 -4.7717004 -521.22188 0 1185700 -521.2219 -521.2219 0.59413127 -0.057185424 0.85078163 0.98879762 -521.2219 0 1185800 -521.2219 -521.2219 0.23740569 0.29104608 -0.016822049 0.43799302 -521.2219 0 1185900 -521.2219 -521.2219 0.097314683 -0.0021741745 0.17501081 0.11910741 -521.2219 0 1185960 -521.2219 -521.2219 0.001377907 0.0017471126 -0.0031744142 0.0055610226 -521.2219 0 Loop time of 0.539823 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.221262721 -521.22189829 -521.22189829 Force two-norm initial, final = 0.543186 6.27881e-06 Force max component initial, final = 0.479456 4.15931e-06 Final line search alpha, max atom move = 1 4.15931e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44551 | 0.44551 | 0.44551 | 0.0 | 82.53 Neigh | 0.030484 | 0.030484 | 0.030484 | 0.0 | 5.65 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 2.99 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04716 | | | 8.74 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: 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 = 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 : 1185960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185960 -521.19842 -521.19842 241.16948 212.63658 53.21772 457.65413 -521.19842 0 1186000 -521.19863 -521.19863 6.2577719 4.2467475 6.8040845 7.7224838 -521.19863 0 1186100 -521.19865 -521.19865 0.60971148 0.5965521 0.63045537 0.60212698 -521.19865 0 1186200 -521.19865 -521.19865 -0.038247697 -0.026644096 -0.054655916 -0.033443081 -521.19865 0 1186300 -521.19865 -521.19865 -0.26611443 -0.18712086 -0.47086334 -0.14035909 -521.19865 0 1186400 -521.19865 -521.19865 -0.0019793283 -0.017660562 -0.0017621787 0.013484756 -521.19865 0 1186477 -521.19865 -521.19865 -0.0067469355 -0.0064004003 -0.0066949966 -0.0071454094 -521.19865 0 Loop time of 0.690466 on 1 procs for 517 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 = -521.198422219 -521.198652389 -521.198652389 Force two-norm initial, final = 0.381979 8.78289e-06 Force max component initial, final = 0.342346 5.345e-06 Final line search alpha, max atom move = 1 5.345e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57753 | 0.57753 | 0.57753 | 0.0 | 83.64 Neigh | 0.029272 | 0.029272 | 0.029272 | 0.0 | 4.24 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 2.96 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.09 Other | | 0.06248 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1186477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186477 -521.18615 -521.18615 150.0472 182.5114 -68.346417 335.97663 -521.18615 0 1186500 -521.18624 -521.18624 -9.2718916 -9.9797722 -21.677155 3.8412523 -521.18624 0 1186600 -521.18626 -521.18626 -0.61006114 -0.28579903 -0.93802486 -0.60635954 -521.18626 0 1186700 -521.18626 -521.18626 0.0012794347 0.037015637 -0.0024932423 -0.030684091 -521.18626 0 1186800 -521.18626 -521.18626 -3.8677832e-05 -4.006768e-05 -3.7326056e-05 -3.8639759e-05 -521.18626 0 1186900 -521.18626 -521.18626 -7.51587e-08 -8.1101006e-08 -8.1162971e-08 -6.3212124e-08 -521.18626 0 1186908 -521.18626 -521.18626 -1.2826343e-07 -1.6436014e-07 -1.5780772e-07 -6.2622427e-08 -521.18626 0 Loop time of 0.577139 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.186153485 -521.186260026 -521.186260026 Force two-norm initial, final = 0.292831 1.78401e-10 Force max component initial, final = 0.251349 1.22962e-10 Final line search alpha, max atom move = 1 1.22962e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48963 | 0.48963 | 0.48963 | 0.0 | 84.84 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 2.91 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 2.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.05336 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1186908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186908 -521.18414 -521.18414 98.482582 202.51225 -136.83163 229.76712 -521.18414 0 1187000 -521.18431 -521.18431 2.2657316 -0.11657974 1.5737561 5.3400186 -521.18431 0 1187100 -521.18431 -521.18431 1.5497806 3.4418095 0.35409198 0.85344027 -521.18431 0 1187200 -521.18431 -521.18431 0.45612309 0.84695229 0.72984802 -0.20843105 -521.18431 0 1187300 -521.18431 -521.18431 0.029079072 0.075259231 -0.00045564644 0.012433632 -521.18431 0 1187400 -521.18431 -521.18431 0.00019880572 0.013837634 -0.013698854 0.00045763677 -521.18431 0 1187500 -521.18431 -521.18431 -1.3155625e-05 -2.8194344e-05 -2.8429385e-06 -8.4295938e-06 -521.18431 0 1187600 -521.18431 -521.18431 8.4975132e-06 9.609701e-06 7.3893569e-06 8.4934818e-06 -521.18431 0 1187700 -521.18431 -521.18431 -4.8156233e-08 -1.1022274e-07 2.2259283e-08 -5.6505246e-08 -521.18431 0 1187711 -521.18431 -521.18431 -4.1136652e-09 7.4375522e-09 -1.4444053e-08 -5.3344951e-09 -521.18431 0 Loop time of 1.00096 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.184143304 -521.18430946 -521.18430946 Force two-norm initial, final = 0.258474 1.34263e-11 Force max component initial, final = 0.1719 1.08073e-11 Final line search alpha, max atom move = 1 1.08073e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 86.61 Neigh | 0.011623 | 0.011623 | 0.011623 | 0.0 | 1.16 Comm | 0.028306 | 0.028306 | 0.028306 | 0.0 | 2.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.09299 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1187711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187711 -521.1898 -521.1898 36.013999 194.68288 -147.12621 60.485329 -521.1898 0 1187800 -521.19018 -521.19018 -0.60101491 -0.80121825 -0.91927481 -0.082551663 -521.19018 0 1187900 -521.19018 -521.19018 0.0021479578 -0.026573131 0.0090725508 0.023944453 -521.19018 0 1188000 -521.19018 -521.19018 -0.0050664473 -0.0059237894 -0.0059464374 -0.0033291151 -521.19018 0 1188100 -521.19018 -521.19018 2.9249174e-05 3.2181812e-05 3.6196296e-05 1.9369414e-05 -521.19018 0 1188143 -521.19018 -521.19018 -2.2158973e-08 -3.6651746e-08 4.4054302e-09 -3.4230605e-08 -521.19018 0 Loop time of 0.570394 on 1 procs for 432 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 = -521.189797858 -521.190181291 -521.190181291 Force two-norm initial, final = 0.20855 7.1462e-11 Force max component initial, final = 0.145654 2.74192e-11 Final line search alpha, max atom move = 1 2.74192e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48598 | 0.48598 | 0.48598 | 0.0 | 85.20 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.59 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 2.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.05258 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1188143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188143 -521.19957 -521.19957 -74.766541 104.33809 -133.76624 -194.87147 -521.19957 0 1188200 -521.20044 -521.20044 2.5960146 -0.64815493 1.1262925 7.3099061 -521.20044 0 1188300 -521.20046 -521.20046 1.5009605 2.4946215 0.75855458 1.2497053 -521.20046 0 1188400 -521.20046 -521.20046 1.3451199 1.143875 0.169132 2.7223526 -521.20046 0 1188500 -521.20046 -521.20046 0.33332115 0.4616977 0.55595697 -0.01769121 -521.20046 0 1188600 -521.20046 -521.20046 0.14150033 -0.11049654 0.4554876 0.079509915 -521.20046 0 1188618 -521.20046 -521.20046 0.14998451 0.061226913 0.29880258 0.089924045 -521.20046 0 Loop time of 0.620734 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.199569761 -521.200460196 -521.200460196 Force two-norm initial, final = 0.227533 0.000262547 Force max component initial, final = 0.14579 0.000223529 Final line search alpha, max atom move = 1 0.000223529 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 82.52 Neigh | 0.034701 | 0.034701 | 0.034701 | 0.0 | 5.59 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.05451 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1188618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188618 -521.21117 -521.21117 -204.64447 -16.11194 -120.14619 -477.67529 -521.21117 0 1188700 -521.21289 -521.21289 -1.2707366 -15.296461 12.234585 -0.75033399 -521.21289 0 1188800 -521.2129 -521.2129 8.3066823 5.5300111 9.0297575 10.360278 -521.2129 0 1188900 -521.2129 -521.2129 1.8451012 0.28519804 3.333571 1.9165344 -521.2129 0 1189000 -521.2129 -521.2129 -1.5007175 -1.0177515 -2.5328094 -0.95159156 -521.2129 0 1189100 -521.2129 -521.2129 -0.40075561 -0.16317364 -0.75272049 -0.28637271 -521.2129 0 1189200 -521.2129 -521.2129 -0.38576201 -0.72690498 -0.30555951 -0.12482152 -521.2129 0 1189300 -521.2129 -521.2129 -0.065973489 -0.083151472 0.0010399363 -0.11580893 -521.2129 0 1189400 -521.2129 -521.2129 -0.0085197824 -0.0011944455 -0.014502692 -0.0098622095 -521.2129 0 1189500 -521.2129 -521.2129 -2.3558089e-07 -1.9759981e-06 2.2517795e-07 1.0440775e-06 -521.2129 0 1189568 -521.2129 -521.2129 1.1667598e-08 4.9351586e-09 5.2153698e-09 2.4852266e-08 -521.2129 0 Loop time of 1.23722 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.211170955 -521.212901733 -521.212901733 Force two-norm initial, final = 0.397782 2.49215e-11 Force max component initial, final = 0.35733 1.85918e-11 Final line search alpha, max atom move = 1 1.85918e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 84.99 Neigh | 0.036609 | 0.036609 | 0.036609 | 0.0 | 2.96 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 2.88 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1122 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1189568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189568 -521.2245 -521.2245 -276.04147 -46.972565 -91.074516 -690.07732 -521.2245 0 1189600 -521.22673 -521.22673 55.159605 68.977279 10.337241 86.164294 -521.22673 0 1189700 -521.22704 -521.22704 4.8905208 5.751512 4.1232152 4.7968352 -521.22704 0 1189800 -521.22704 -521.22704 -2.8379805 -3.079282 -2.6146661 -2.8199933 -521.22704 0 1189900 -521.22704 -521.22704 -0.055300188 -0.052909481 -0.069662059 -0.043329024 -521.22704 0 1190000 -521.22704 -521.22704 -0.0009689495 -0.00058238173 -0.0016475843 -0.00067688251 -521.22704 0 1190100 -521.22704 -521.22704 3.8927954e-08 1.3319532e-07 -9.4349425e-08 7.7937969e-08 -521.22704 0 1190179 -521.22704 -521.22704 1.4601066e-07 1.2607675e-07 1.2963313e-07 1.8232212e-07 -521.22704 0 Loop time of 0.851348 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.224502858 -521.227044846 -521.227044846 Force two-norm initial, final = 0.548668 1.92339e-10 Force max component initial, final = 0.516125 1.36374e-10 Final line search alpha, max atom move = 1 1.36374e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69181 | 0.69181 | 0.69181 | 0.0 | 81.26 Neigh | 0.057337 | 0.057337 | 0.057337 | 0.0 | 6.73 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 3.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.07527 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1190179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190179 -521.24023 -521.24023 -240.32795 55.396465 -18.523142 -757.85717 -521.24023 0 1190200 -521.2425 -521.2425 -50.179661 -88.442925 14.343164 -76.439222 -521.2425 0 1190300 -521.243 -521.243 1.5283848 4.2673977 3.963661 -3.6459042 -521.243 0 1190400 -521.243 -521.243 -0.3034276 -0.098093549 -0.53080901 -0.28138025 -521.243 0 1190500 -521.243 -521.243 -0.18358879 -0.29036677 -0.26290352 0.0025039201 -521.243 0 1190600 -521.243 -521.243 -0.01608806 0.029980324 -0.049587437 -0.028657066 -521.243 0 1190700 -521.243 -521.243 0.003630132 0.0035111933 0.0037247304 0.0036544723 -521.243 0 1190702 -521.243 -521.243 -0.00076645743 -0.0029005762 0.0011102957 -0.00050909178 -521.243 0 Loop time of 0.734681 on 1 procs for 523 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 = -521.240233553 -521.242997968 -521.242997968 Force two-norm initial, final = 0.59419 2.48703e-06 Force max component initial, final = 0.566683 2.16818e-06 Final line search alpha, max atom move = 1 2.16818e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59153 | 0.59153 | 0.59153 | 0.0 | 80.52 Neigh | 0.056079 | 0.056079 | 0.056079 | 0.0 | 7.63 Comm | 0.022843 | 0.022843 | 0.022843 | 0.0 | 3.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06343 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1190702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190702 -521.25729 -521.25729 -125.05815 204.64732 84.748253 -664.57002 -521.25729 0 1190800 -521.25953 -521.25953 4.0642989 4.6540259 4.7138685 2.8250023 -521.25953 0 1190900 -521.25953 -521.25953 -4.1378196 -5.8523367 -4.099936 -2.4611861 -521.25953 0 1191000 -521.25953 -521.25953 -0.080588757 -0.098599537 -0.046193633 -0.0969731 -521.25953 0 1191050 -521.25953 -521.25953 -0.20290095 0.10866718 -0.39159942 -0.3257706 -521.25953 0 Loop time of 0.473301 on 1 procs for 348 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 = -521.257289895 -521.259533314 -521.259533314 Force two-norm initial, final = 0.54712 0.000407141 Force max component initial, final = 0.496809 0.000292679 Final line search alpha, max atom move = 1 0.000292679 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38235 | 0.38235 | 0.38235 | 0.0 | 80.78 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 7.46 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 3.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.10 Other | | 0.04048 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1191050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191050 -521.2728 -521.2728 -7.3297858 294.42259 168.26309 -484.67504 -521.2728 0 1191100 -521.27413 -521.27413 -4.3121338 8.2233952 -10.163602 -10.996195 -521.27413 0 1191200 -521.27418 -521.27418 28.160481 34.728246 32.391814 17.361383 -521.27418 0 1191300 -521.27418 -521.27418 2.3484422 1.108689 2.1778772 3.7587605 -521.27418 0 1191400 -521.27418 -521.27418 0.016341467 0.051953244 0.036243466 -0.039172311 -521.27418 0 1191500 -521.27418 -521.27418 -3.6804036e-07 0.00045620186 -8.5787509e-05 -0.00037151847 -521.27418 0 1191509 -521.27418 -521.27418 -3.4449202e-06 2.473698e-05 -9.6248621e-05 6.1176881e-05 -521.27418 0 Loop time of 0.656482 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.272801438 -521.274182511 -521.274182511 Force two-norm initial, final = 0.460221 8.89424e-08 Force max component initial, final = 0.362257 7.19267e-08 Final line search alpha, max atom move = 1 7.19267e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50745 | 0.50745 | 0.50745 | 0.0 | 77.30 Neigh | 0.072677 | 0.072677 | 0.072677 | 0.0 | 11.07 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 3.20 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.09 Other | | 0.05466 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 119 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 : 1191509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191509 -521.28516 -521.28516 64.15777 297.45749 204.94753 -309.93171 -521.28516 0 1191600 -521.28576 -521.28576 -10.988275 -5.503542 -10.242626 -17.218658 -521.28576 0 1191700 -521.28576 -521.28576 -2.5634563 -2.7750715 -4.4623307 -0.45296671 -521.28576 0 1191800 -521.28576 -521.28576 -0.011068168 -0.047071932 0.01019533 0.0036720976 -521.28576 0 1191900 -521.28576 -521.28576 0.012728401 0.014955327 0.039683699 -0.016453822 -521.28576 0 1191954 -521.28576 -521.28576 0.00047449426 -0.00014506293 0.0013086243 0.00025992138 -521.28576 0 Loop time of 0.607844 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.285158896 -521.285760714 -521.285760714 Force two-norm initial, final = 0.365641 1.02587e-06 Force max component initial, final = 0.231622 9.7787e-07 Final line search alpha, max atom move = 1 9.7787e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48852 | 0.48852 | 0.48852 | 0.0 | 80.37 Neigh | 0.048406 | 0.048406 | 0.048406 | 0.0 | 7.96 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.05176 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 81 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 : 1191954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191954 -521.29625 -521.29625 49.113493 129.61796 192.40077 -174.67825 -521.29625 0 1192000 -521.29638 -521.29638 -7.2351797 -6.9637464 -7.6502571 -7.0915357 -521.29638 0 1192100 -521.29639 -521.29639 -0.47867292 -1.7175728 -0.26417217 0.54572615 -521.29639 0 1192200 -521.29639 -521.29639 -0.044009497 -0.11958989 0.020365696 -0.032804295 -521.29639 0 1192300 -521.29639 -521.29639 -0.12937985 -0.12516259 -0.062110865 -0.20086611 -521.29639 0 1192400 -521.29639 -521.29639 0.0013652974 0.0013762033 0.0013722205 0.0013474685 -521.29639 0 1192497 -521.29639 -521.29639 1.0800807e-06 1.6307053e-06 4.6878551e-07 1.1407512e-06 -521.29639 0 Loop time of 0.712005 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.296253744 -521.296387708 -521.296387708 Force two-norm initial, final = 0.220201 1.99813e-09 Force max component initial, final = 0.143778 1.21853e-09 Final line search alpha, max atom move = 1 1.21853e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61007 | 0.61007 | 0.61007 | 0.0 | 85.68 Neigh | 0.01646 | 0.01646 | 0.01646 | 0.0 | 2.31 Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 2.82 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.09 Other | | 0.06465 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 1192497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192497 -521.30918 -521.30918 -23.274823 -189.59625 153.65682 -33.885039 -521.30918 0 1192500 -521.30919 -521.30919 -18.679531 66.494406 -106.2154 -16.3176 -521.30919 0 1192600 -521.30921 -521.30921 -0.69744324 -1.0467341 -0.85889593 -0.18669972 -521.30921 0 1192700 -521.30921 -521.30921 -0.24099376 0.081716172 -0.8406708 0.035973351 -521.30921 0 1192800 -521.30921 -521.30921 -0.27573486 -0.49148633 -0.45852477 0.12280652 -521.30921 0 1192900 -521.30921 -521.30921 0.0061114377 0.039850636 -0.031512313 0.0099959908 -521.30921 0 1193000 -521.30921 -521.30921 0.001327357 -0.016103183 -0.005863343 0.025948597 -521.30921 0 1193042 -521.30921 -521.30921 0.00014566262 0.0044838589 -0.0055391391 0.0014922681 -521.30921 0 Loop time of 0.684501 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.309181836 -521.309211963 -521.309211963 Force two-norm initial, final = 0.185271 5.54298e-06 Force max component initial, final = 0.141678 4.13892e-06 Final line search alpha, max atom move = 1 4.13892e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60034 | 0.60034 | 0.60034 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 2.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.06451 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193042 -521.32382 -521.32382 -39.892365 -413.64623 115.18635 178.78279 -521.32382 0 1193100 -521.32418 -521.32418 -6.9820056 -9.9597049 -4.4678099 -6.5185021 -521.32418 0 1193200 -521.32418 -521.32418 0.11594793 0.31301461 -0.012198849 0.047028038 -521.32418 0 1193300 -521.32418 -521.32418 0.24381192 0.12393195 0.30604734 0.30145647 -521.32418 0 1193400 -521.32418 -521.32418 -1.4276178 -1.4606591 -1.2407131 -1.5814814 -521.32418 0 1193500 -521.32418 -521.32418 0.015786008 0.015650791 0.0041185449 0.027588687 -521.32418 0 1193600 -521.32418 -521.32418 0.00010199772 4.9242884e-05 0.00037116433 -0.00011441407 -521.32418 0 1193700 -521.32418 -521.32418 -3.4837641e-05 -3.1827248e-05 -3.6489955e-05 -3.619572e-05 -521.32418 0 1193748 -521.32418 -521.32418 -4.4682599e-06 -6.3752335e-06 -4.658025e-06 -2.371521e-06 -521.32418 0 Loop time of 0.867322 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.32382366 -521.324184222 -521.324184222 Force two-norm initial, final = 0.355209 6.38403e-09 Force max component initial, final = 0.309102 4.76479e-09 Final line search alpha, max atom move = 1 4.76479e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75164 | 0.75164 | 0.75164 | 0.0 | 86.66 Neigh | 0.011635 | 0.011635 | 0.011635 | 0.0 | 1.34 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.80 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.07876 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1193748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193748 -521.33596 -521.33596 46.154763 -383.50253 79.315885 442.65094 -521.33596 0 1193800 -521.33711 -521.33711 14.591396 85.563318 -53.210597 11.421466 -521.33711 0 1193900 -521.33713 -521.33713 -0.56416081 -0.57136331 -0.60198352 -0.5191356 -521.33713 0 1194000 -521.33713 -521.33713 0.00073959639 0.0010763689 0.00025659263 0.00088582767 -521.33713 0 1194020 -521.33713 -521.33713 -1.5318936e-05 -9.0398613e-05 0.00010049223 -5.6050421e-05 -521.33713 0 Loop time of 0.347667 on 1 procs for 272 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.335961272 -521.337129999 -521.337129999 Force two-norm initial, final = 0.461629 6.61909e-07 Force max component initial, final = 0.330788 1.41687e-07 Final line search alpha, max atom move = 1 1.41687e-07 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29929 | 0.29929 | 0.29929 | 0.0 | 86.09 Neigh | 0.0065658 | 0.0065658 | 0.0065658 | 0.0 | 1.89 Comm | 0.009865 | 0.009865 | 0.009865 | 0.0 | 2.84 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.09 Other | | 0.03155 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1194020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194020 -521.34134 -521.34134 151.14883 -237.23235 42.799463 647.87937 -521.34134 0 1194100 -521.34344 -521.34344 -0.19972763 -16.817515 -5.8283685 22.046701 -521.34344 0 1194200 -521.34345 -521.34345 -2.3160215 -2.7827409 -2.0031351 -2.1621885 -521.34345 0 1194300 -521.34345 -521.34345 0.22980853 0.50078756 0.40538397 -0.21674593 -521.34345 0 1194400 -521.34345 -521.34345 0.2058164 0.21924688 0.20893177 0.18927054 -521.34345 0 1194500 -521.34345 -521.34345 -0.0081744356 -0.0093698025 -0.0073156102 -0.007837894 -521.34345 0 1194515 -521.34345 -521.34345 0.005131808 -0.017567547 0.021229959 0.011733012 -521.34345 0 Loop time of 0.677725 on 1 procs for 495 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 = -521.341341904 -521.343450717 -521.343450717 Force two-norm initial, final = 0.549065 2.27994e-05 Force max component initial, final = 0.484196 1.58683e-05 Final line search alpha, max atom move = 1 1.58683e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55478 | 0.55478 | 0.55478 | 0.0 | 81.86 Neigh | 0.042532 | 0.042532 | 0.042532 | 0.0 | 6.28 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 3.01 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05932 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1194515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194515 -521.33903 -521.33903 172.38537 -204.80874 13.48141 708.48343 -521.33903 0 1194600 -521.3416 -521.3416 12.310776 12.4725 12.694834 11.764993 -521.3416 0 1194700 -521.34162 -521.34162 0.34679326 1.4012116 0.77797586 -1.1388077 -521.34162 0 1194800 -521.34162 -521.34162 -0.0023794259 0.026417682 1.2708995 -1.3044555 -521.34162 0 1194900 -521.34162 -521.34162 -0.16100461 0.86216554 -0.28808284 -1.0570965 -521.34162 0 1195000 -521.34162 -521.34162 -0.064375602 -0.14876313 0.010939282 -0.05530296 -521.34162 0 1195100 -521.34162 -521.34162 -0.046048645 0.084912624 -0.17409433 -0.048964229 -521.34162 0 1195200 -521.34162 -521.34162 -0.27486779 -0.2051624 -0.26436492 -0.35507606 -521.34162 0 1195300 -521.34162 -521.34162 -0.00040173691 0.0011256767 0.0013887762 -0.0037196637 -521.34162 0 1195357 -521.34162 -521.34162 0.00016254492 -0.00011638452 -0.0002870162 0.00089103547 -521.34162 0 Loop time of 1.13744 on 1 procs for 842 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 = -521.339025808 -521.341616941 -521.341616941 Force two-norm initial, final = 0.591029 7.09579e-07 Force max component initial, final = 0.529557 6.65933e-07 Final line search alpha, max atom move = 1 6.65933e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95504 | 0.95504 | 0.95504 | 0.0 | 83.96 Neigh | 0.04546 | 0.04546 | 0.04546 | 0.0 | 4.00 Comm | 0.033334 | 0.033334 | 0.033334 | 0.0 | 2.93 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.09 Other | | 0.1024 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1195357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195357 -521.32997 -521.32997 123.62399 -274.61134 -2.0977278 647.58103 -521.32997 0 1195400 -521.33244 -521.33244 15.943274 66.379518 -7.5329465 -11.016751 -521.33244 0 1195500 -521.33248 -521.33248 1.5894846 2.0895241 2.1567671 0.52216275 -521.33248 0 1195600 -521.33248 -521.33248 0.38592958 0.37005083 0.54876976 0.23896815 -521.33248 0 1195700 -521.33248 -521.33248 0.0038964626 0.0094470863 0.0023723062 -0.00013000458 -521.33248 0 1195800 -521.33248 -521.33248 -0.00015924327 -0.00016471857 -1.6301938e-05 -0.0002967093 -521.33248 0 1195900 -521.33248 -521.33248 3.6370598e-05 4.2346503e-05 3.0870566e-05 3.5894726e-05 -521.33248 0 1196000 -521.33248 -521.33248 -4.086299e-07 -3.6498675e-07 -3.4900865e-07 -5.118943e-07 -521.33248 0 1196012 -521.33248 -521.33248 -1.3966279e-07 -1.9050067e-08 6.7929308e-08 -4.6786762e-07 -521.33248 0 Loop time of 0.850891 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.329974598 -521.332479005 -521.332479005 Force two-norm initial, final = 0.568729 3.60876e-10 Force max component initial, final = 0.484102 3.49719e-10 Final line search alpha, max atom move = 1 3.49719e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71646 | 0.71646 | 0.71646 | 0.0 | 84.20 Neigh | 0.03305 | 0.03305 | 0.03305 | 0.0 | 3.88 Comm | 0.024736 | 0.024736 | 0.024736 | 0.0 | 2.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.07573 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 1196012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196012 -521.31474 -521.31474 99.907497 -265.72597 4.9178823 560.53057 -521.31474 0 1196100 -521.31694 -521.31694 6.0267056 5.7539292 5.6907029 6.6354848 -521.31694 0 1196200 -521.31695 -521.31695 0.011194643 0.012902659 0.085256456 -0.064575186 -521.31695 0 1196300 -521.31695 -521.31695 -0.33596968 -0.33467162 -0.40055954 -0.27267789 -521.31695 0 1196400 -521.31695 -521.31695 -0.034167961 -0.012226942 -0.059846634 -0.030430306 -521.31695 0 1196500 -521.31695 -521.31695 1.803e-08 -4.2476975e-06 7.3066715e-07 3.5711203e-06 -521.31695 0 1196600 -521.31695 -521.31695 -1.2842037e-08 -7.5290816e-08 7.5254447e-09 2.9239259e-08 -521.31695 0 1196625 -521.31695 -521.31695 4.0301899e-08 -1.1563754e-08 4.2516868e-08 8.9952584e-08 -521.31695 0 Loop time of 0.820285 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.314742482 -521.316946313 -521.316946313 Force two-norm initial, final = 0.509035 7.5402e-11 Force max component initial, final = 0.419076 6.72463e-11 Final line search alpha, max atom move = 1 6.72463e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67619 | 0.67619 | 0.67619 | 0.0 | 82.43 Neigh | 0.046157 | 0.046157 | 0.046157 | 0.0 | 5.63 Comm | 0.024619 | 0.024619 | 0.024619 | 0.0 | 3.00 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.07247 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1196625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196625 -521.29295 -521.29295 134.02709 -149.96288 29.175601 522.86855 -521.29295 0 1196700 -521.29485 -521.29485 14.746516 2.6547826 29.800818 11.783949 -521.29485 0 1196800 -521.29485 -521.29485 3.1422822 4.0991292 -1.7322935 7.0600111 -521.29485 0 1196900 -521.29486 -521.29486 3.0525352 -0.60992587 5.656482 4.1110495 -521.29486 0 1197000 -521.29486 -521.29486 3.990926 6.8658157 11.956871 -6.8499089 -521.29486 0 1197100 -521.29486 -521.29486 -0.041143123 0.89299971 -0.66415632 -0.35227276 -521.29486 0 1197110 -521.29486 -521.29486 0.057286288 0.033066142 0.045011888 0.093780835 -521.29486 0 Loop time of 0.687022 on 1 procs for 485 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 = -521.29294683 -521.294860626 -521.294860626 Force two-norm initial, final = 0.453063 0.000128742 Force max component initial, final = 0.390958 7.01174e-05 Final line search alpha, max atom move = 1 7.01174e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56287 | 0.56287 | 0.56287 | 0.0 | 81.93 Neigh | 0.0426 | 0.0426 | 0.0426 | 0.0 | 6.20 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 3.00 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.06026 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1197110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197110 -521.26438 -521.26438 195.39493 -29.131572 53.981456 561.33489 -521.26438 0 1197200 -521.26603 -521.26603 -2.1922829 -2.6484577 -2.7221786 -1.2062123 -521.26603 0 1197300 -521.26604 -521.26604 -0.49624117 -1.0230408 -0.59590384 0.13022114 -521.26604 0 1197400 -521.26604 -521.26604 -0.024397787 -0.0042636944 -0.027465423 -0.041464244 -521.26604 0 1197500 -521.26604 -521.26604 0.033164078 0.033328295 0.029349122 0.036814818 -521.26604 0 1197600 -521.26604 -521.26604 7.7517575e-05 8.7653471e-05 6.5442429e-05 7.9456826e-05 -521.26604 0 1197700 -521.26604 -521.26604 -9.996956e-08 -1.0401036e-07 -9.5466287e-08 -1.0043203e-07 -521.26604 0 1197706 -521.26604 -521.26604 8.5370037e-08 3.8246269e-08 1.2058141e-07 9.7282434e-08 -521.26604 0 Loop time of 0.812753 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.264381271 -521.266037273 -521.266037273 Force two-norm initial, final = 0.459435 1.19576e-10 Force max component initial, final = 0.419764 9.01817e-11 Final line search alpha, max atom move = 1 9.01817e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66244 | 0.66244 | 0.66244 | 0.0 | 81.51 Neigh | 0.054114 | 0.054114 | 0.054114 | 0.0 | 6.66 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 3.03 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.0707 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197706 -521.23063 -521.23063 241.14656 22.583196 62.85773 637.99875 -521.23063 0 1197800 -521.232 -521.232 -4.6131653 -4.5577188 -6.752918 -2.528859 -521.232 0 1197900 -521.232 -521.232 -0.2759146 0.10305493 -0.35694245 -0.57385627 -521.232 0 1198000 -521.232 -521.232 -0.15807305 -0.30554052 -0.036586945 -0.13209168 -521.232 0 1198100 -521.232 -521.232 0.12460462 0.1358182 0.13099439 0.10700127 -521.232 0 1198200 -521.232 -521.232 0.0037757521 0.018032969 -0.022878078 0.016172365 -521.232 0 1198300 -521.232 -521.232 6.4438811e-05 8.9704825e-05 0.00021804289 -0.00011443128 -521.232 0 1198400 -521.232 -521.232 -3.1878241e-06 -3.8339168e-06 -2.808861e-06 -2.9206945e-06 -521.232 0 1198494 -521.232 -521.232 -1.8473392e-10 -2.05724e-09 1.1245894e-09 3.7844875e-10 -521.232 0 Loop time of 1.00521 on 1 procs for 788 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 = -521.230627477 -521.232004133 -521.232004133 Force two-norm initial, final = 0.504365 8.56199e-12 Force max component initial, final = 0.477149 2.13018e-12 Final line search alpha, max atom move = 1 2.13018e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84863 | 0.84863 | 0.84863 | 0.0 | 84.42 Neigh | 0.036962 | 0.036962 | 0.036962 | 0.0 | 3.68 Comm | 0.029247 | 0.029247 | 0.029247 | 0.0 | 2.91 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.10 Other | | 0.08921 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1198494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198494 -521.19543 -521.19543 263.76847 41.766051 62.479382 687.05998 -521.19543 0 1198500 -521.19596 -521.19596 -951.31694 -1372.1217 -1334.2532 -147.57588 -521.19596 0 1198600 -521.19649 -521.19649 -0.6276797 -0.83808366 0.054752993 -1.0997084 -521.19649 0 1198700 -521.19649 -521.19649 -1.4664317 -1.6893193 -1.5145415 -1.1954344 -521.19649 0 1198800 -521.19649 -521.19649 -0.5110536 -0.8257528 -0.4674474 -0.23996059 -521.19649 0 1198900 -521.19649 -521.19649 -0.89180226 -0.86508956 -0.69724379 -1.1130734 -521.19649 0 1199000 -521.19649 -521.19649 -0.38823486 0.16205738 -0.77129308 -0.55546888 -521.19649 0 1199100 -521.19649 -521.19649 -0.45641088 0.42427765 -1.0368059 -0.75670438 -521.19649 0 1199200 -521.19649 -521.19649 -0.051469638 -0.01549364 -0.14202555 0.0031102727 -521.19649 0 1199300 -521.19649 -521.19649 -0.019214985 -0.0021395353 -0.029727552 -0.025777869 -521.19649 0 1199400 -521.19649 -521.19649 0.00021813066 0.00041281727 0.0002059832 3.5591501e-05 -521.19649 0 1199453 -521.19649 -521.19649 1.7613082e-05 8.7696278e-06 1.5540497e-05 2.8529122e-05 -521.19649 0 Loop time of 1.26437 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.195432227 -521.196487991 -521.196487991 Force two-norm initial, final = 0.531777 2.5426e-08 Force max component initial, final = 0.513906 2.1338e-08 Final line search alpha, max atom move = 1 2.1338e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 84.89 Neigh | 0.038434 | 0.038434 | 0.038434 | 0.0 | 3.04 Comm | 0.036245 | 0.036245 | 0.036245 | 0.0 | 2.87 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.09 Other | | 0.115 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1199453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199453 -521.16394 -521.16394 284.67683 106.46704 65.737328 681.82612 -521.16394 0 1199500 -521.16466 -521.16466 -44.099826 5.6982853 -98.820105 -39.177658 -521.16466 0 1199600 -521.16468 -521.16468 2.9900735 0.42906367 1.1602152 7.3809415 -521.16468 0 1199700 -521.16468 -521.16468 -0.025971795 -0.084875614 -0.066026264 0.072986493 -521.16468 0 1199800 -521.16468 -521.16468 -0.10954294 -0.097976364 -0.18959553 -0.041056926 -521.16468 0 1199900 -521.16468 -521.16468 7.7340288e-05 -0.00071977266 -0.00010143226 0.0010532258 -521.16468 0 1200000 -521.16468 -521.16468 2.8345249e-08 3.3764863e-07 4.2841715e-08 -2.954546e-07 -521.16468 0 1200100 -521.16468 -521.16468 4.4074441e-08 4.1163614e-08 2.2639135e-08 6.8420575e-08 -521.16468 0 1200164 -521.16468 -521.16468 6.9162351e-09 -4.2275158e-10 1.6798657e-08 4.3728003e-09 -521.16468 0 Loop time of 0.922782 on 1 procs for 711 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 = -521.163935431 -521.164678712 -521.164678712 Force two-norm initial, final = 0.526887 1.47851e-11 Force max component initial, final = 0.510057 1.25688e-11 Final line search alpha, max atom move = 1 1.25688e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77125 | 0.77125 | 0.77125 | 0.0 | 83.58 Neigh | 0.040596 | 0.040596 | 0.040596 | 0.0 | 4.40 Comm | 0.027377 | 0.027377 | 0.027377 | 0.0 | 2.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.08259 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1200164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200164 -521.14148 -521.14148 319.40464 248.05557 65.257862 644.90049 -521.14148 0 1200200 -521.14193 -521.14193 -5.4078649 -3.3112946 -6.8105018 -6.1017985 -521.14193 0 1200300 -521.14198 -521.14198 -0.11155784 -0.26435233 0.083953723 -0.15427491 -521.14198 0 1200400 -521.14198 -521.14198 0.013724974 0.01078402 0.017832602 0.0125583 -521.14198 0 1200500 -521.14198 -521.14198 -4.7702823e-07 3.4771195e-06 2.0768698e-06 -6.985074e-06 -521.14198 0 1200600 -521.14198 -521.14198 8.0102793e-08 8.2502062e-09 7.5498846e-08 1.5655933e-07 -521.14198 0 1200623 -521.14198 -521.14198 -2.3489315e-08 -1.0937261e-08 -3.5662986e-08 -2.3867698e-08 -521.14198 0 Loop time of 0.620836 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.141477955 -521.141977016 -521.141977016 Force two-norm initial, final = 0.523439 5.00999e-11 Force max component initial, final = 0.482495 2.6687e-11 Final line search alpha, max atom move = 1 2.6687e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50357 | 0.50357 | 0.50357 | 0.0 | 81.11 Neigh | 0.043604 | 0.043604 | 0.043604 | 0.0 | 7.02 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 3.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.05403 | | | 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: 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 = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200623 -521.13158 -521.13158 342.81084 408.4989 42.792048 577.14156 -521.13158 0 1200700 -521.13189 -521.13189 1.034679 10.662917 3.9189874 -11.477867 -521.13189 0 1200800 -521.13189 -521.13189 -0.81087966 -0.92674303 -1.5442863 0.03839037 -521.13189 0 1200900 -521.13189 -521.13189 -1.1866749 -0.61918641 -0.62147778 -2.3193605 -521.13189 0 1201000 -521.1319 -521.1319 1.2123541 1.5616517 1.4152403 0.66017038 -521.1319 0 1201100 -521.1319 -521.1319 0.0039440428 0.03118189 0.022818595 -0.042168357 -521.1319 0 1201200 -521.1319 -521.1319 0.0041990851 0.0093010564 0.0088996213 -0.0056034225 -521.1319 0 1201300 -521.1319 -521.1319 0.0015392404 0.0016992712 0.00036855945 0.0025498907 -521.1319 0 1201400 -521.1319 -521.1319 3.0037252e-06 3.2369357e-06 3.2145924e-06 2.5596477e-06 -521.1319 0 1201500 -521.1319 -521.1319 -4.6322825e-08 -9.8343228e-08 1.7474323e-08 -5.809957e-08 -521.1319 0 Loop time of 1.12286 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.131577944 -521.131895199 -521.131895199 Force two-norm initial, final = 0.532122 8.67727e-11 Force max component initial, final = 0.431855 7.35902e-11 Final line search alpha, max atom move = 1 7.35902e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96491 | 0.96491 | 0.96491 | 0.0 | 85.93 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 1.83 Comm | 0.032396 | 0.032396 | 0.032396 | 0.0 | 2.89 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.09 Other | | 0.1038 | | | 9.25 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 = 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 : 1201500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201500 -521.13393 -521.13393 298.50136 477.37171 -5.6182633 423.75063 -521.13393 0 1201600 -521.13411 -521.13411 4.1866742 3.6829469 4.2614032 4.6156724 -521.13411 0 1201700 -521.13411 -521.13411 0.48209048 0.58317914 0.1911344 0.6719579 -521.13411 0 1201800 -521.13411 -521.13411 0.14382814 0.11260345 0.1580666 0.16081438 -521.13411 0 1201900 -521.13411 -521.13411 0.0047244544 -0.058943001 0.022208269 0.050908096 -521.13411 0 1201912 -521.13411 -521.13411 -0.01432366 -0.33677746 0.13242579 0.1613807 -521.13411 0 Loop time of 0.531478 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.133926163 -521.13410615 -521.13410615 Force two-norm initial, final = 0.479876 0.000296946 Force max component initial, final = 0.357244 0.000252027 Final line search alpha, max atom move = 1 0.000252027 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44854 | 0.44854 | 0.44854 | 0.0 | 84.39 Neigh | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.57 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 2.92 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.09 Other | | 0.04788 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1201912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201912 -521.14464 -521.14464 152.99735 387.50858 -73.406369 144.88985 -521.14464 0 1202000 -521.14488 -521.14488 2.5283459 -2.7697302 5.1211681 5.2335997 -521.14488 0 1202100 -521.14488 -521.14488 -0.30820109 0.19996136 -0.30932816 -0.81523646 -521.14488 0 1202200 -521.14489 -521.14489 -0.88926813 -1.1808336 0.2133284 -1.7002992 -521.14489 0 1202300 -521.14489 -521.14489 1.3774878 1.2626454 1.3844046 1.4854133 -521.14489 0 1202400 -521.14489 -521.14489 -0.072092344 0.057716289 0.033695504 -0.30768883 -521.14489 0 1202500 -521.14489 -521.14489 -0.0091529955 -0.23979924 0.067406648 0.14493361 -521.14489 0 1202574 -521.14489 -521.14489 -0.057601944 0.0039244597 -0.072233403 -0.10449689 -521.14489 0 Loop time of 0.842868 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 = -521.144644775 -521.144885362 -521.144885362 Force two-norm initial, final = 0.322444 0.000154846 Force max component initial, final = 0.29002 7.82092e-05 Final line search alpha, max atom move = 1 7.82092e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73146 | 0.73146 | 0.73146 | 0.0 | 86.78 Neigh | 0.0082242 | 0.0082242 | 0.0082242 | 0.0 | 0.98 Comm | 0.023769 | 0.023769 | 0.023769 | 0.0 | 2.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.09 Other | | 0.07848 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1202574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202574 -521.15926 -521.15926 -63.019233 187.03583 -151.16973 -224.9238 -521.15926 0 1202600 -521.15999 -521.15999 -1.917898 -24.43625 16.837222 1.8453338 -521.15999 0 1202700 -521.16004 -521.16004 1.6338096 2.0793157 2.7256052 0.096507801 -521.16004 0 1202800 -521.16004 -521.16004 0.5719992 1.4295939 0.27892733 0.0074763275 -521.16004 0 1202900 -521.16004 -521.16004 0.58835134 0.97297906 0.8381232 -0.046048242 -521.16004 0 1203000 -521.16004 -521.16004 -0.029721233 -0.018443981 -0.059086746 -0.011632971 -521.16004 0 1203100 -521.16004 -521.16004 -2.0602906e-05 -2.2897449e-05 -2.9256205e-05 -9.6550631e-06 -521.16004 0 1203116 -521.16004 -521.16004 -4.4987977e-08 5.0078338e-08 6.4282565e-07 -8.2786792e-07 -521.16004 0 Loop time of 0.671929 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.159259082 -521.160044382 -521.160044382 Force two-norm initial, final = 0.27086 1.38296e-09 Force max component initial, final = 0.168341 6.19618e-10 Final line search alpha, max atom move = 1 6.19618e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57425 | 0.57425 | 0.57425 | 0.0 | 85.46 Neigh | 0.016054 | 0.016054 | 0.016054 | 0.0 | 2.39 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.06132 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1203116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203116 -521.17589 -521.17589 -261.36751 19.316492 -212.63503 -590.78397 -521.17589 0 1203200 -521.17769 -521.17769 -10.821641 -17.878433 20.148879 -34.735368 -521.17769 0 1203300 -521.17774 -521.17774 0.50061969 1.0375769 0.52212317 -0.057840959 -521.17774 0 1203400 -521.17774 -521.17774 0.12185996 0.13192263 0.13898889 0.094668361 -521.17774 0 1203500 -521.17774 -521.17774 -0.07777694 0.023027516 -0.20546202 -0.050896314 -521.17774 0 1203600 -521.17774 -521.17774 2.0763128e-05 0.00022827677 -0.00043644761 0.00027046022 -521.17774 0 1203700 -521.17774 -521.17774 -6.8590523e-09 -1.030737e-07 7.7414561e-09 7.4755092e-08 -521.17774 0 1203756 -521.17774 -521.17774 -4.9407278e-08 -7.9113458e-08 -3.0899391e-08 -3.8208986e-08 -521.17774 0 Loop time of 0.853521 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.175893351 -521.17773661 -521.17773661 Force two-norm initial, final = 0.494674 7.01308e-11 Force max component initial, final = 0.442124 5.91917e-11 Final line search alpha, max atom move = 1 5.91917e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69918 | 0.69918 | 0.69918 | 0.0 | 81.92 Neigh | 0.051501 | 0.051501 | 0.051501 | 0.0 | 6.03 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 3.05 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Other | | 0.076 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1203756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203756 -521.19583 -521.19583 -366.71548 -11.979661 -228.56081 -859.60598 -521.19583 0 1203800 -521.19855 -521.19855 117.6161 -24.156685 -54.081484 431.08648 -521.19855 0 1203900 -521.19881 -521.19881 -2.9526959 -3.0703308 -3.2895536 -2.4982033 -521.19881 0 1204000 -521.19881 -521.19881 -0.81461905 -1.1533364 -0.66112479 -0.62939598 -521.19881 0 1204100 -521.19881 -521.19881 -0.39918067 -0.37396796 -0.52366983 -0.29990421 -521.19881 0 1204200 -521.19881 -521.19881 -1.2799473 -0.96814344 -1.6919944 -1.1797039 -521.19881 0 1204300 -521.19881 -521.19881 0.29892537 -0.022163399 0.50276868 0.41617082 -521.19881 0 1204400 -521.19881 -521.19881 -0.004961974 0.094428555 -0.086979153 -0.022335324 -521.19881 0 1204500 -521.19881 -521.19881 -0.0074754853 0.051113812 -0.01937028 -0.054169988 -521.19881 0 1204600 -521.19881 -521.19881 0.00010930207 0.00010538023 0.00012243887 0.00010008712 -521.19881 0 1204700 -521.19881 -521.19881 5.4930927e-07 -1.4853795e-06 9.1199851e-07 2.2213088e-06 -521.19881 0 1204796 -521.19881 -521.19881 7.3920997e-09 1.2284437e-08 7.0321026e-09 2.85976e-09 -521.19881 0 Loop time of 1.34742 on 1 procs for 1040 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 = -521.195832724 -521.198814433 -521.198814433 Force two-norm initial, final = 0.69106 1.41121e-11 Force max component initial, final = 0.64318 9.18857e-12 Final line search alpha, max atom move = 1 9.18857e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 83.63 Neigh | 0.056745 | 0.056745 | 0.056745 | 0.0 | 4.21 Comm | 0.040255 | 0.040255 | 0.040255 | 0.0 | 2.99 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.09 Other | | 0.1221 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 99 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 : 1204796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204796 -521.22085 -521.22085 -371.31116 52.084465 -187.14619 -978.87175 -521.22085 0 1204800 -521.22119 -521.22119 -997.45441 -1488.4882 -1290.0721 -213.80287 -521.22119 0 1204900 -521.22451 -521.22451 0.1020572 0.87347115 0.64073694 -1.2080365 -521.22451 0 1205000 -521.22451 -521.22451 -0.77372521 0.15784474 -0.92441671 -1.5546037 -521.22451 0 1205100 -521.22451 -521.22451 -0.40504267 -0.48202 0.04279417 -0.77590218 -521.22451 0 1205200 -521.22451 -521.22451 -1.363567 -1.800523 -1.300549 -0.98962906 -521.22451 0 1205300 -521.22451 -521.22451 -0.055660294 -0.056776162 -0.074065349 -0.036139373 -521.22451 0 1205400 -521.22451 -521.22451 -0.033210669 -0.055455791 -0.025071354 -0.019104861 -521.22451 0 1205500 -521.22451 -521.22451 0.0067743498 -0.01152001 0.027331774 0.0045112851 -521.22451 0 1205600 -521.22451 -521.22451 1.5821699e-05 2.4302831e-05 1.888326e-05 4.2790071e-06 -521.22451 0 1205698 -521.22451 -521.22451 5.8692614e-08 5.4734618e-08 7.2937122e-08 4.8406102e-08 -521.22451 0 Loop time of 1.17607 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.22084997 -521.224514144 -521.224514144 Force two-norm initial, final = 0.774105 9.66357e-11 Force max component initial, final = 0.732231 5.45443e-11 Final line search alpha, max atom move = 1 5.45443e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98361 | 0.98361 | 0.98361 | 0.0 | 83.64 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 4.17 Comm | 0.035248 | 0.035248 | 0.035248 | 0.0 | 3.00 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.09 Other | | 0.1069 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1205698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205698 -521.25008 -521.25008 -313.44617 103.91626 -96.277839 -947.97692 -521.25008 0 1205700 -521.25021 -521.25021 -102.43555 -177.01929 -138.16064 7.8732835 -521.25021 0 1205800 -521.25374 -521.25374 43.345499 7.7667646 61.305917 60.963817 -521.25374 0 1205900 -521.25376 -521.25376 1.9544286 4.5310936 1.1808285 0.15136376 -521.25376 0 1206000 -521.25376 -521.25376 0.12245082 0.028394938 -0.35739424 0.69635177 -521.25376 0 1206100 -521.25376 -521.25376 1.1237502 1.1484891 1.1221096 1.1006519 -521.25376 0 1206200 -521.25376 -521.25376 0.059459296 0.053788159 0.065555106 0.059034622 -521.25376 0 1206300 -521.25376 -521.25376 0.065227631 0.064812037 0.06677929 0.064091565 -521.25376 0 1206400 -521.25376 -521.25376 0.065321478 0.044745755 0.088571786 0.062646893 -521.25376 0 1206500 -521.25376 -521.25376 0.00013435282 0.00037528309 9.5935797e-05 -6.8160428e-05 -521.25376 0 1206582 -521.25376 -521.25376 -3.1263499e-07 -3.2726477e-07 -1.1551851e-07 -4.9512168e-07 -521.25376 0 Loop time of 1.11282 on 1 procs for 884 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 = -521.250084054 -521.25375779 -521.25375779 Force two-norm initial, final = 0.747056 5.12018e-10 Force max component initial, final = 0.70893 3.70317e-10 Final line search alpha, max atom move = 1 3.70317e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93599 | 0.93599 | 0.93599 | 0.0 | 84.11 Neigh | 0.041811 | 0.041811 | 0.041811 | 0.0 | 3.76 Comm | 0.033065 | 0.033065 | 0.033065 | 0.0 | 2.97 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.1008 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1206582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206582 -521.27942 -521.27942 -225.95259 110.19884 20.946152 -809.00275 -521.27942 0 1206600 -521.28217 -521.28217 123.80863 147.42418 135.56197 88.43974 -521.28217 0 1206700 -521.28254 -521.28254 -4.550968 -1.7223001 -5.8089212 -6.1216828 -521.28254 0 1206800 -521.28254 -521.28254 -0.71052801 -0.077272368 -0.73127047 -1.3230412 -521.28254 0 1206900 -521.28254 -521.28254 -0.79483179 -1.6718635 -1.2494227 0.53679081 -521.28254 0 1207000 -521.28254 -521.28254 0.057794687 0.022109528 0.11077198 0.040502555 -521.28254 0 1207100 -521.28254 -521.28254 0.14894299 0.22881411 0.064453645 0.1535612 -521.28254 0 1207200 -521.28254 -521.28254 0.0653559 0.11824399 0.012384288 0.065439426 -521.28254 0 1207300 -521.28254 -521.28254 0.00066680262 -0.00055769578 0.0020680644 0.00049003927 -521.28254 0 1207400 -521.28254 -521.28254 0.00012785053 3.3191067e-05 0.00015038919 0.00019997134 -521.28254 0 1207483 -521.28254 -521.28254 5.7913123e-08 9.8391781e-09 5.441349e-08 1.094867e-07 -521.28254 0 Loop time of 1.15479 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 = -521.279422169 -521.282542917 -521.282542917 Force two-norm initial, final = 0.642835 9.46558e-11 Force max component initial, final = 0.604851 8.18687e-11 Final line search alpha, max atom move = 1 8.18687e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98225 | 0.98225 | 0.98225 | 0.0 | 85.06 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 2.67 Comm | 0.033463 | 0.033463 | 0.033463 | 0.0 | 2.90 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.09 Other | | 0.107 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207483 -521.30425 -521.30425 -122.93739 131.62468 139.21156 -639.6484 -521.30425 0 1207500 -521.30624 -521.30624 51.085791 -52.212748 -84.350922 289.82104 -521.30624 0 1207600 -521.3065 -521.3065 0.17495074 0.28827494 1.2686314 -1.0320541 -521.3065 0 1207700 -521.3065 -521.3065 0.77675852 -0.5433042 1.4758273 1.3977524 -521.3065 0 1207800 -521.3065 -521.3065 0.96208219 2.1051808 2.3687164 -1.5876507 -521.3065 0 1207900 -521.3065 -521.3065 -0.1293351 0.21199956 -0.40062356 -0.19938131 -521.3065 0 1208000 -521.3065 -521.3065 -0.0019095697 -0.0011790159 0.019270808 -0.023820501 -521.3065 0 1208100 -521.3065 -521.3065 -8.823931e-08 -3.1342492e-07 8.693507e-07 -8.2064372e-07 -521.3065 0 1208110 -521.3065 -521.3065 -3.0085817e-06 -1.6634426e-06 -6.9062488e-06 -4.560537e-07 -521.3065 0 Loop time of 0.811649 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.304246793 -521.306501516 -521.306501516 Force two-norm initial, final = 0.528409 5.44019e-09 Force max component initial, final = 0.478137 5.1613e-09 Final line search alpha, max atom move = 1 5.1613e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67256 | 0.67256 | 0.67256 | 0.0 | 82.86 Neigh | 0.041368 | 0.041368 | 0.041368 | 0.0 | 5.10 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.07246 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1208110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208110 -521.32342 -521.32342 -48.988324 131.79726 226.82398 -505.58621 -521.32342 0 1208200 -521.32479 -521.32479 -12.045733 -11.000135 -14.375929 -10.761135 -521.32479 0 1208300 -521.32479 -521.32479 0.91879387 0.51614535 0.78362656 1.4566097 -521.32479 0 1208400 -521.32479 -521.32479 0.30507895 -0.16215068 0.6894416 0.38794592 -521.32479 0 1208500 -521.3248 -521.3248 -0.093655062 -0.00027983302 -0.096838417 -0.18384694 -521.3248 0 1208600 -521.3248 -521.3248 -0.0003726477 -0.0021228262 0.010278963 -0.0092740798 -521.3248 0 1208700 -521.3248 -521.3248 5.5764457e-06 7.2319465e-06 6.5596403e-06 2.9377502e-06 -521.3248 0 1208759 -521.3248 -521.3248 -4.6785717e-08 -5.4527103e-08 -4.1465272e-08 -4.4364776e-08 -521.3248 0 Loop time of 0.831826 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.32342038 -521.324795052 -521.324795052 Force two-norm initial, final = 0.445779 6.48147e-11 Force max component initial, final = 0.377866 4.07457e-11 Final line search alpha, max atom move = 1 4.07457e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 83.37 Neigh | 0.037163 | 0.037163 | 0.037163 | 0.0 | 4.47 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 2.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.07552 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1208759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208759 -521.34038 -521.34038 -55.326966 -35.73305 269.73074 -399.97859 -521.34038 0 1208800 -521.34101 -521.34101 -49.820604 -72.78454 -74.791936 -1.8853346 -521.34101 0 1208900 -521.34104 -521.34104 -4.3927395 -2.9556055 -0.97537552 -9.2472375 -521.34104 0 1209000 -521.34105 -521.34105 0.00098960581 -0.00025839804 -0.022308738 0.025535954 -521.34105 0 1209100 -521.34105 -521.34105 8.2893683e-06 7.5268001e-06 8.6417501e-06 8.6995546e-06 -521.34105 0 1209200 -521.34105 -521.34105 -1.0963207e-07 -1.3920095e-07 -1.0963844e-07 -8.0056833e-08 -521.34105 0 1209269 -521.34105 -521.34105 1.8428049e-08 1.0949956e-07 -5.0179162e-08 -4.0362561e-09 -521.34105 0 Loop time of 0.6685 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.340375742 -521.341045205 -521.341045205 Force two-norm initial, final = 0.371732 9.14246e-11 Force max component initial, final = 0.298901 8.18213e-11 Final line search alpha, max atom move = 1 8.18213e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54581 | 0.54581 | 0.54581 | 0.0 | 81.65 Neigh | 0.041906 | 0.041906 | 0.041906 | 0.0 | 6.27 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 3.07 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05952 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1209269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209269 -521.35894 -521.35894 -115.64921 -341.93806 257.78591 -262.79548 -521.35894 0 1209300 -521.35912 -521.35912 28.597698 37.099109 30.078275 18.61571 -521.35912 0 1209400 -521.35914 -521.35914 -4.6225881 -3.6809983 -2.3496622 -7.8371038 -521.35914 0 1209500 -521.35914 -521.35914 -2.4686775 -0.33691613 -3.9382954 -3.1308209 -521.35914 0 1209600 -521.35914 -521.35914 -1.3457208 -2.6264841 -0.47534358 -0.93533491 -521.35914 0 1209700 -521.35914 -521.35914 0.080923298 0.29846211 -0.23459731 0.1789051 -521.35914 0 1209800 -521.35914 -521.35914 0.089059503 0.077135984 0.083947106 0.10609542 -521.35914 0 1209900 -521.35914 -521.35914 0.025570891 -0.088470139 0.096634327 0.068548485 -521.35914 0 1210000 -521.35914 -521.35914 -0.17048811 -0.023669751 -0.54931827 0.061523694 -521.35914 0 1210014 -521.35914 -521.35914 0.0049456073 0.0060351487 0.0042361666 0.0045655066 -521.35914 0 Loop time of 0.920081 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.358940962 -521.359141791 -521.359141791 Force two-norm initial, final = 0.377573 1.64595e-05 Force max component initial, final = 0.255503 4.50972e-06 Final line search alpha, max atom move = 1 4.50972e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77722 | 0.77722 | 0.77722 | 0.0 | 84.47 Neigh | 0.030713 | 0.030713 | 0.030713 | 0.0 | 3.34 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.08396 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1210014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210014 -521.37881 -521.37881 -137.92152 -558.8663 188.30402 -43.202286 -521.37881 0 1210100 -521.3789 -521.3789 6.8130544 -3.3918124 15.184743 8.6462323 -521.3789 0 1210200 -521.3789 -521.3789 0.26457761 0.068385363 0.38119158 0.34415589 -521.3789 0 1210300 -521.3789 -521.3789 0.19378886 0.21011569 0.033879031 0.33737186 -521.3789 0 1210400 -521.3789 -521.3789 -0.015976635 0.074109529 -0.0042692208 -0.11777021 -521.3789 0 1210500 -521.3789 -521.3789 -8.9407462e-06 -0.00026661445 0.00011736081 0.0001224314 -521.3789 0 1210600 -521.3789 -521.3789 -3.0943103e-08 -1.3458179e-06 1.4901683e-06 -2.3717963e-07 -521.3789 0 1210659 -521.3789 -521.3789 -7.7107834e-09 -6.6619101e-09 -1.0756092e-08 -5.7143476e-09 -521.3789 0 Loop time of 0.781169 on 1 procs for 645 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 = -521.378811356 -521.378897193 -521.378897193 Force two-norm initial, final = 0.442715 1.68982e-11 Force max component initial, final = 0.417567 8.03548e-12 Final line search alpha, max atom move = 1 8.03548e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68216 | 0.68216 | 0.68216 | 0.0 | 87.33 Neigh | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.32 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 2.82 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.07361 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1210659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210659 -521.39606 -521.39606 -79.427339 -541.15982 85.058678 217.81912 -521.39606 0 1210700 -521.39651 -521.39651 -5.1456051 -25.912327 6.998674 3.4768378 -521.39651 0 1210800 -521.39652 -521.39652 -6.4386461 -12.164456 -12.743886 5.5924037 -521.39652 0 1210900 -521.39652 -521.39652 -0.032348025 -0.058086985 -0.022686013 -0.016271078 -521.39652 0 1211000 -521.39652 -521.39652 -0.0052621274 -0.0046914476 -0.0049279625 -0.0061669721 -521.39652 0 1211100 -521.39652 -521.39652 -2.7157954e-07 -2.5314286e-07 -2.764828e-07 -2.8511295e-07 -521.39652 0 1211116 -521.39652 -521.39652 -2.5386498e-09 -7.7346896e-09 3.6641604e-09 -3.5454203e-09 -521.39652 0 Loop time of 0.573177 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.396061263 -521.396520608 -521.396520608 Force two-norm initial, final = 0.448528 1.87806e-11 Force max component initial, final = 0.404325 5.78007e-12 Final line search alpha, max atom move = 1 5.78007e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48107 | 0.48107 | 0.48107 | 0.0 | 83.93 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.92 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.04 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.05159 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1211116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211116 -521.40722 -521.40722 -10.321627 -422.70072 -15.275701 407.01154 -521.40722 0 1211200 -521.4083 -521.4083 12.026578 18.056396 10.811173 7.212165 -521.4083 0 1211300 -521.40831 -521.40831 0.44168112 0.23089024 0.42404553 0.6701076 -521.40831 0 1211400 -521.40831 -521.40831 0.51644018 0.58333124 0.55527759 0.41071173 -521.40831 0 1211492 -521.40831 -521.40831 0.074030415 0.017312663 0.25492317 -0.050144584 -521.40831 0 Loop time of 0.490823 on 1 procs for 376 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 = -521.407224364 -521.408307105 -521.408307105 Force two-norm initial, final = 0.459167 0.000268451 Force max component initial, final = 0.315827 0.000190478 Final line search alpha, max atom move = 1 0.000190478 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40626 | 0.40626 | 0.40626 | 0.0 | 82.77 Neigh | 0.024983 | 0.024983 | 0.024983 | 0.0 | 5.09 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 3.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.09 Other | | 0.04414 | | | 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: 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 : 1211492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211492 -521.41089 -521.41089 34.283921 -315.29068 -71.847122 489.98957 -521.41089 0 1211500 -521.41218 -521.41218 28.607296 48.643944 18.918679 18.259265 -521.41218 0 1211600 -521.41244 -521.41244 -1.038785 0.69798263 -2.8289166 -0.98542113 -521.41244 0 1211700 -521.41244 -521.41244 -0.78356014 -0.99720918 -0.2628284 -1.0906428 -521.41244 0 1211800 -521.41244 -521.41244 0.036799684 0.12849896 -0.072710699 0.054610792 -521.41244 0 1211900 -521.41244 -521.41244 -7.9892297e-05 0.00084731912 -0.0015192977 0.00043230174 -521.41244 0 1211920 -521.41244 -521.41244 -0.00037899749 -0.0003580989 -0.00042130602 -0.00035758753 -521.41244 0 Loop time of 0.546654 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 = -521.410887871 -521.412440993 -521.412440993 Force two-norm initial, final = 0.470347 5.31749e-07 Force max component initial, final = 0.366126 3.14833e-07 Final line search alpha, max atom move = 1 3.14833e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43966 | 0.43966 | 0.43966 | 0.0 | 80.43 Neigh | 0.041743 | 0.041743 | 0.041743 | 0.0 | 7.64 Comm | 0.017099 | 0.017099 | 0.017099 | 0.0 | 3.13 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04754 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1211920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211920 -521.44189 -521.44189 -439.78808 -328.5802 -67.277952 -923.5061 -521.44189 0 1212000 -521.44394 -521.44394 90.390844 129.3783 92.861868 48.932367 -521.44394 0 1212100 -521.44397 -521.44397 -0.092290637 -0.85081227 0.092937754 0.48100261 -521.44397 0 1212200 -521.44397 -521.44397 0.34196065 0.60426112 0.35526285 0.06635799 -521.44397 0 1212300 -521.44397 -521.44397 0.027281223 -0.17535038 0.10964054 0.14755351 -521.44397 0 1212400 -521.44397 -521.44397 0.53213227 0.38742906 0.48390032 0.72506743 -521.44397 0 1212500 -521.44397 -521.44397 -0.035580525 -0.15065368 -0.02652225 0.070434358 -521.44397 0 1212600 -521.44397 -521.44397 -0.023360361 0.0021474317 0.098295927 -0.17052444 -521.44397 0 1212700 -521.44397 -521.44397 0.054629932 0.055761051 0.0516662 0.056462545 -521.44397 0 1212800 -521.44397 -521.44397 -1.5242354e-07 -1.3245284e-07 2.3619977e-08 -3.4843778e-07 -521.44397 0 1212854 -521.44397 -521.44397 -7.8666962e-09 2.4287944e-08 -1.1420439e-07 6.6316357e-08 -521.44397 0 Loop time of 1.17596 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 = -521.441892366 -521.443965611 -521.443965611 Force two-norm initial, final = 0.751973 1.02097e-10 Force max component initial, final = 0.690108 8.53183e-11 Final line search alpha, max atom move = 1 8.53183e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98994 | 0.98994 | 0.98994 | 0.0 | 84.18 Neigh | 0.042832 | 0.042832 | 0.042832 | 0.0 | 3.64 Comm | 0.034922 | 0.034922 | 0.034922 | 0.0 | 2.97 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.09 Other | | 0.107 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1212854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212854 -521.43866 -521.43866 162.70265 -45.681281 -62.477504 596.26674 -521.43866 0 1212900 -521.44042 -521.44042 9.7514012 33.463542 -11.231941 7.022603 -521.44042 0 1213000 -521.44045 -521.44045 -0.30900861 -0.68310419 -0.84573377 0.60181214 -521.44045 0 1213100 -521.44045 -521.44045 -0.22074843 -0.11383633 -0.45004745 -0.098361523 -521.44045 0 1213200 -521.44045 -521.44045 -0.11083028 -0.070158832 -0.042399063 -0.21993294 -521.44045 0 1213300 -521.44045 -521.44045 -0.0003953557 -0.0015724592 0.00075175399 -0.00036536187 -521.44045 0 1213400 -521.44045 -521.44045 -7.2005735e-06 -3.0315605e-05 3.5617177e-05 -2.6903293e-05 -521.44045 0 1213500 -521.44045 -521.44045 9.6276109e-08 5.5041336e-08 1.6183776e-07 7.1949233e-08 -521.44045 0 1213592 -521.44045 -521.44045 3.072234e-09 2.2528168e-10 4.8358768e-09 4.1555435e-09 -521.44045 0 Loop time of 0.956187 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.438662485 -521.44045072 -521.44045072 Force two-norm initial, final = 0.485744 5.27266e-12 Force max component initial, final = 0.445484 3.61352e-12 Final line search alpha, max atom move = 1 3.61352e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79866 | 0.79866 | 0.79866 | 0.0 | 83.53 Neigh | 0.04085 | 0.04085 | 0.04085 | 0.0 | 4.27 Comm | 0.028616 | 0.028616 | 0.028616 | 0.0 | 2.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.08707 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1213592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213592 -521.4223 -521.4223 276.47297 134.66498 -23.62312 718.37705 -521.4223 0 1213600 -521.42401 -521.42401 8.4588569 -19.218488 -26.065972 70.661032 -521.42401 0 1213700 -521.42439 -521.42439 -8.1157762 9.1522272 -10.744907 -22.754648 -521.42439 0 1213800 -521.42439 -521.42439 0.096512743 0.047186126 0.11751389 0.12483821 -521.42439 0 1213900 -521.42439 -521.42439 0.0073370288 0.0277789 -0.020740758 0.014972944 -521.42439 0 1214000 -521.42439 -521.42439 0.00026390747 0.00010066053 0.00031353946 0.00037752242 -521.42439 0 1214059 -521.42439 -521.42439 2.0394857e-06 3.1395337e-06 8.177414e-07 2.1611819e-06 -521.42439 0 Loop time of 0.609413 on 1 procs for 467 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.422303308 -521.424389148 -521.424389148 Force two-norm initial, final = 0.581466 4.78987e-09 Force max component initial, final = 0.53677 2.34617e-09 Final line search alpha, max atom move = 1 2.34617e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49072 | 0.49072 | 0.49072 | 0.0 | 80.52 Neigh | 0.047106 | 0.047106 | 0.047106 | 0.0 | 7.73 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.09 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.05211 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214059 -521.39389 -521.39389 382.59929 238.86784 43.64551 865.28452 -521.39389 0 1214100 -521.39607 -521.39607 1.2760746 21.539001 -28.107259 10.396482 -521.39607 0 1214200 -521.39613 -521.39613 2.6093335 2.5925877 2.6735327 2.5618801 -521.39613 0 1214300 -521.39613 -521.39613 1.5618693 0.79222878 2.2235479 1.6698311 -521.39613 0 1214400 -521.39614 -521.39614 2.1266332 1.3133197 3.8298159 1.236764 -521.39614 0 1214500 -521.39614 -521.39614 -0.47016982 -1.3317428 0.52647802 -0.60524472 -521.39614 0 1214600 -521.39614 -521.39614 -0.49826307 0.043573719 -0.56846141 -0.96990153 -521.39614 0 1214700 -521.39614 -521.39614 -0.75098961 -0.7005132 -1.0293498 -0.52310581 -521.39614 0 1214800 -521.39614 -521.39614 -0.1906391 -0.14783452 -0.11295272 -0.31113006 -521.39614 0 1214900 -521.39614 -521.39614 -0.11647428 -0.031775002 -0.1682018 -0.14944604 -521.39614 0 1215000 -521.39614 -521.39614 -0.025757111 -0.073996275 0.029502065 -0.032777122 -521.39614 0 1215060 -521.39614 -521.39614 -0.045572879 -0.036146479 -0.055595367 -0.044976792 -521.39614 0 Loop time of 1.29375 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.393886636 -521.396136149 -521.396136149 Force two-norm initial, final = 0.70045 9.82976e-05 Force max component initial, final = 0.646623 4.15558e-05 Final line search alpha, max atom move = 1 4.15558e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 83.79 Neigh | 0.053574 | 0.053574 | 0.053574 | 0.0 | 4.14 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 2.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.09 Other | | 0.1164 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215060 -521.35687 -521.35687 476.98132 310.39144 127.54032 993.01222 -521.35687 0 1215100 -521.35903 -521.35903 -90.448488 -32.756958 -81.897995 -156.69051 -521.35903 0 1215200 -521.35913 -521.35913 2.242097 4.4967131 -0.69428512 2.9238631 -521.35913 0 1215300 -521.35913 -521.35913 3.0456641 -0.84880984 6.7139564 3.2718456 -521.35913 0 1215400 -521.35913 -521.35913 1.9485554 1.2453675 4.4885319 0.11176682 -521.35913 0 1215500 -521.35913 -521.35913 -0.27748375 -0.21880641 -0.23070672 -0.38293812 -521.35913 0 1215600 -521.35913 -521.35913 -0.15050477 -0.16437637 -0.14900376 -0.13813419 -521.35913 0 1215700 -521.35913 -521.35913 -0.2148381 -0.24018362 -0.4112857 0.0069550057 -521.35913 0 1215800 -521.35913 -521.35913 0.018619314 0.0024105066 0.023616847 0.029830589 -521.35913 0 1215900 -521.35913 -521.35913 0.00014222385 0.00014054323 0.00014023472 0.00014589361 -521.35913 0 1216000 -521.35913 -521.35913 4.1785431e-08 2.4348225e-09 2.76138e-08 9.5307671e-08 -521.35913 0 1216100 -521.35913 -521.35913 5.3026735e-09 -1.5632963e-10 -1.9764014e-08 3.5828364e-08 -521.35913 0 1216122 -521.35913 -521.35913 5.2687e-09 2.5853545e-09 7.3045012e-09 5.9162444e-09 -521.35913 0 Loop time of 1.32017 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.356872053 -521.359129875 -521.359129875 Force two-norm initial, final = 0.805597 9.56869e-12 Force max component initial, final = 0.742192 5.46092e-12 Final line search alpha, max atom move = 1 5.46092e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 84.73 Neigh | 0.043185 | 0.043185 | 0.043185 | 0.0 | 3.27 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 2.91 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.09 Other | | 0.1186 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1216122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216122 -521.31666 -521.31666 531.30121 375.8012 210.45739 1007.645 -521.31666 0 1216200 -521.31862 -521.31862 35.665736 27.832489 80.985271 -1.8205508 -521.31862 0 1216300 -521.31863 -521.31863 0.17390216 0.33610376 0.24941701 -0.063814294 -521.31863 0 1216400 -521.31863 -521.31863 -0.042910969 -0.042733194 -0.041971445 -0.044028268 -521.31863 0 1216500 -521.31863 -521.31863 -2.1326406e-05 4.0656959e-06 -4.3196064e-05 -2.4848849e-05 -521.31863 0 1216600 -521.31863 -521.31863 -8.047959e-09 -1.430003e-08 -4.7185394e-09 -5.1253078e-09 -521.31863 0 1216614 -521.31863 -521.31863 4.0576146e-09 2.6406063e-09 7.5284819e-09 2.0037557e-09 -521.31863 0 Loop time of 0.62981 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 = -521.316662896 -521.318628548 -521.318628548 Force two-norm initial, final = 0.835696 7.3374e-12 Force max component initial, final = 0.753273 5.62947e-12 Final line search alpha, max atom move = 1 5.62947e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52327 | 0.52327 | 0.52327 | 0.0 | 83.08 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 4.95 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05585 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1216614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216614 -521.2785 -521.2785 494.75932 383.88616 244.53477 855.85703 -521.2785 0 1216700 -521.27981 -521.27981 -15.394082 -6.4859478 -1.9663311 -37.729967 -521.27981 0 1216800 -521.27981 -521.27981 -0.13454461 -0.5882107 -0.81978317 1.00436 -521.27981 0 1216872 -521.27981 -521.27981 -0.060182447 -0.027971942 -0.029485319 -0.12309008 -521.27981 0 Loop time of 0.377029 on 1 procs for 258 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 = -521.278496083 -521.27981304 -521.27981304 Force two-norm initial, final = 0.73619 0.000109551 Force max component initial, final = 0.639935 9.20363e-05 Final line search alpha, max atom move = 1 9.20363e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2866 | 0.2866 | 0.2866 | 0.0 | 76.02 Neigh | 0.047014 | 0.047014 | 0.047014 | 0.0 | 12.47 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 3.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03063 | | | 8.12 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: 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 = 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 : 1216872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216872 -521.24595 -521.24595 360.06588 293.56788 185.35912 601.27064 -521.24595 0 1216900 -521.24648 -521.24648 13.743447 13.749484 13.934927 13.54593 -521.24648 0 1217000 -521.24654 -521.24654 5.9767717 11.994217 13.387611 -7.4515133 -521.24654 0 1217100 -521.24654 -521.24654 -0.0021416475 -0.0015905559 -0.0064368586 0.0016024722 -521.24654 0 1217200 -521.24654 -521.24654 -0.0054336069 -0.004880361 0.0017362747 -0.013156734 -521.24654 0 1217300 -521.24654 -521.24654 -1.9803142e-05 3.4443269e-05 -7.1131593e-05 -2.2721101e-05 -521.24654 0 1217400 -521.24654 -521.24654 -1.9520668e-09 -2.5888934e-09 -3.2004467e-09 -6.6860356e-11 -521.24654 0 1217403 -521.24654 -521.24654 -1.4276928e-08 -2.922569e-08 1.5870517e-08 -2.9475611e-08 -521.24654 0 Loop time of 0.710003 on 1 procs for 531 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 = -521.245945648 -521.246539607 -521.246539607 Force two-norm initial, final = 0.525591 3.33263e-11 Force max component initial, final = 0.449662 2.20436e-11 Final line search alpha, max atom move = 1 2.20436e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58164 | 0.58164 | 0.58164 | 0.0 | 81.92 Neigh | 0.043765 | 0.043765 | 0.043765 | 0.0 | 6.16 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 3.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06232 | | | 8.78 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 = 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 : 1217403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217403 -521.22117 -521.22117 191.92428 153.56697 46.514375 375.6915 -521.22117 0 1217500 -521.22133 -521.22133 -1.4670363 -7.0449984 -8.7836394 11.427529 -521.22133 0 1217600 -521.22133 -521.22133 -0.1269754 -0.10980483 -0.15969094 -0.11143044 -521.22133 0 1217700 -521.22133 -521.22133 0.0030356477 -0.0021914418 0.016537084 -0.0052386987 -521.22133 0 1217800 -521.22133 -521.22133 2.8095502e-06 7.1877594e-07 9.3221445e-06 -1.6122699e-06 -521.22133 0 1217900 -521.22133 -521.22133 8.6350982e-08 5.0511217e-08 3.9403256e-08 1.6913847e-07 -521.22133 0 1217901 -521.22133 -521.22133 -7.8581899e-08 -1.3889401e-07 -1.7135013e-07 7.4498446e-08 -521.22133 0 Loop time of 0.690535 on 1 procs for 498 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 = -521.221174558 -521.221333357 -521.221333357 Force two-norm initial, final = 0.307651 1.77003e-10 Force max component initial, final = 0.281001 1.28176e-10 Final line search alpha, max atom move = 1 1.28176e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5611 | 0.5611 | 0.5611 | 0.0 | 81.26 Neigh | 0.046754 | 0.046754 | 0.046754 | 0.0 | 6.77 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 3.05 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.06088 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1217901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217901 -521.2058 -521.2058 78.417551 76.783884 -92.453968 250.92274 -521.2058 0 1218000 -521.20588 -521.20588 -0.58882986 0.4086069 -1.828876 -0.3462205 -521.20588 0 1218100 -521.20588 -521.20588 -0.36769967 -0.36760747 -0.83444106 0.098949507 -521.20588 0 1218200 -521.20588 -521.20588 -0.073255171 -0.061327046 -0.072785783 -0.085652683 -521.20588 0 1218300 -521.20588 -521.20588 0.13992349 0.12865458 0.15486689 0.13624901 -521.20588 0 1218400 -521.20588 -521.20588 4.3631634e-06 -4.0379885e-05 7.047915e-05 -1.7009774e-05 -521.20588 0 1218479 -521.20588 -521.20588 -2.8770452e-06 -4.6612005e-06 8.4328706e-06 -1.2402806e-05 -521.20588 0 Loop time of 0.723646 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.205800091 -521.205875095 -521.205875095 Force two-norm initial, final = 0.211148 1.20318e-08 Force max component initial, final = 0.187693 9.27697e-09 Final line search alpha, max atom move = 1 9.27697e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62351 | 0.62351 | 0.62351 | 0.0 | 86.16 Neigh | 0.012461 | 0.012461 | 0.012461 | 0.0 | 1.72 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 2.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06639 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1218479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218479 -521.2004 -521.2004 45.632315 106.64857 -156.48422 186.73259 -521.2004 0 1218500 -521.20057 -521.20057 21.201418 21.210937 27.13966 15.253657 -521.20057 0 1218600 -521.20057 -521.20057 -0.024676489 -0.01038592 -0.04539917 -0.018244375 -521.20057 0 1218700 -521.20057 -521.20057 4.0369167e-06 6.443982e-06 5.1706315e-06 4.9613654e-07 -521.20057 0 1218800 -521.20057 -521.20057 -5.1067124e-07 -8.1694264e-07 -1.4641089e-06 7.4903787e-07 -521.20057 0 1218832 -521.20057 -521.20057 -8.1682247e-08 -1.4747374e-07 -9.4780288e-08 -2.7927078e-09 -521.20057 0 Loop time of 0.452995 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 = -521.200398069 -521.200573975 -521.200573975 Force two-norm initial, final = 0.209151 1.32617e-10 Force max component initial, final = 0.139681 1.10312e-10 Final line search alpha, max atom move = 1 1.10312e-10 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38788 | 0.38788 | 0.38788 | 0.0 | 85.63 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 2.35 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 2.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.04115 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1218832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218832 -521.20344 -521.20344 35.655488 158.56621 -137.11331 85.513565 -521.20344 0 1218900 -521.20381 -521.20381 1.1164378 3.1548002 2.168119 -1.9736058 -521.20381 0 1219000 -521.20381 -521.20381 2.1965263 -0.070458329 1.2471885 5.4128488 -521.20381 0 1219100 -521.20381 -521.20381 1.9561755 -0.42374289 1.5684757 4.7237936 -521.20381 0 1219200 -521.20381 -521.20381 -1.3448158 -1.2179958 -1.3735126 -1.442939 -521.20381 0 1219300 -521.20381 -521.20381 0.24745171 0.047583412 0.39608041 0.29869131 -521.20381 0 1219400 -521.20381 -521.20381 0.12295254 0.00078005712 0.21711958 0.15095798 -521.20381 0 1219500 -521.20381 -521.20381 0.10290768 0.017942824 0.19776865 0.09301156 -521.20381 0 1219600 -521.20381 -521.20381 -0.002755158 -0.0039629941 -0.0053898898 0.00108741 -521.20381 0 1219700 -521.20381 -521.20381 -1.7614707e-05 -1.5971028e-05 -2.3830799e-05 -1.3042294e-05 -521.20381 0 1219800 -521.20381 -521.20381 -7.2316858e-07 -8.3822649e-07 -9.7690919e-07 -3.5437007e-07 -521.20381 0 1219865 -521.20381 -521.20381 -9.2748144e-09 -1.5927944e-08 -4.8547567e-09 -7.0417423e-09 -521.20381 0 Loop time of 1.31427 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.203442837 -521.20381051 -521.20381051 Force two-norm initial, final = 0.1916 1.42077e-11 Force max component initial, final = 0.118612 1.19137e-11 Final line search alpha, max atom move = 1 1.19137e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 86.80 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.93 Comm | 0.036985 | 0.036985 | 0.036985 | 0.0 | 2.81 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.09 Other | | 0.1228 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1219865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219865 -521.21172 -521.21172 -20.658167 127.61945 -82.081872 -107.51208 -521.21172 0 1219900 -521.21243 -521.21243 17.005326 38.499569 19.909548 -7.3931399 -521.21243 0 1220000 -521.21247 -521.21247 6.7883524 6.1248549 5.6979182 8.542284 -521.21247 0 1220100 -521.21247 -521.21247 -0.024126491 -0.049579735 -0.036373047 0.013573309 -521.21247 0 1220200 -521.21247 -521.21247 -0.017799313 -0.0097739352 -0.010332618 -0.033291385 -521.21247 0 1220300 -521.21247 -521.21247 -3.7810493e-07 -2.8775575e-06 2.0656445e-06 -3.2240171e-07 -521.21247 0 1220339 -521.21247 -521.21247 4.0994903e-09 9.9662554e-09 -4.6640053e-09 6.9962209e-09 -521.21247 0 Loop time of 0.653161 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.211724506 -521.212468322 -521.212468322 Force two-norm initial, final = 0.179668 2.52401e-11 Force max component initial, final = 0.0954597 7.45391e-12 Final line search alpha, max atom move = 1 7.45391e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53414 | 0.53414 | 0.53414 | 0.0 | 81.78 Neigh | 0.041678 | 0.041678 | 0.041678 | 0.0 | 6.38 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 3.02 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05692 | | | 8.71 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: 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 = 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 : 1220339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220339 -521.22219 -521.22219 -125.47786 17.756079 -38.136097 -356.05355 -521.22219 0 1220400 -521.22353 -521.22353 -23.612369 -10.819804 -3.4573881 -56.559914 -521.22353 0 1220500 -521.22359 -521.22359 -5.3260092 -4.4646958 -4.0734716 -7.4398603 -521.22359 0 1220600 -521.22359 -521.22359 0.017189313 -9.1749431e-06 0.061719679 -0.010142566 -521.22359 0 1220700 -521.22359 -521.22359 2.6517423e-06 6.1770339e-06 8.4295682e-06 -6.6513751e-06 -521.22359 0 1220800 -521.22359 -521.22359 -8.2274798e-08 3.4102742e-07 1.9404727e-07 -7.8189908e-07 -521.22359 0 1220900 -521.22359 -521.22359 -1.0607065e-07 -1.733327e-07 1.1344787e-08 -1.5622403e-07 -521.22359 0 1220972 -521.22359 -521.22359 6.158701e-08 8.5669905e-08 4.6514282e-08 5.2576844e-08 -521.22359 0 Loop time of 0.829656 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.222190545 -521.223586973 -521.223586973 Force two-norm initial, final = 0.301627 9.04203e-11 Force max component initial, final = 0.266308 6.40645e-11 Final line search alpha, max atom move = 1 6.40645e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68083 | 0.68083 | 0.68083 | 0.0 | 82.06 Neigh | 0.051842 | 0.051842 | 0.051842 | 0.0 | 6.25 Comm | 0.024772 | 0.024772 | 0.024772 | 0.0 | 2.99 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.07135 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220972 -521.23352 -521.23352 -200.04443 -38.516507 0.44959407 -562.06639 -521.23352 0 1221000 -521.23535 -521.23535 -159.9979 -101.33605 -164.6324 -214.02525 -521.23535 0 1221100 -521.23557 -521.23557 -62.418178 -35.48502 -64.659358 -87.110156 -521.23557 0 1221200 -521.23558 -521.23558 4.9104707 5.8771574 7.1475231 1.7067314 -521.23558 0 1221300 -521.23558 -521.23558 0.70459074 0.84045614 0.8373474 0.43596869 -521.23558 0 1221400 -521.23558 -521.23558 0.00054356671 0.0073389489 -0.004827041 -0.00088120783 -521.23558 0 1221500 -521.23558 -521.23558 -4.2808159e-05 -3.1018724e-05 -2.8074446e-05 -6.9331308e-05 -521.23558 0 1221600 -521.23558 -521.23558 -2.4327962e-09 1.3930583e-08 7.1608267e-09 -2.8389799e-08 -521.23558 0 1221604 -521.23558 -521.23558 4.6505268e-08 5.13995e-08 5.0349698e-08 3.7766605e-08 -521.23558 0 Loop time of 0.900574 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.233515759 -521.23558454 -521.23558454 Force two-norm initial, final = 0.448931 7.63905e-11 Force max component initial, final = 0.42033 3.84285e-11 Final line search alpha, max atom move = 1 3.84285e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71497 | 0.71497 | 0.71497 | 0.0 | 79.39 Neigh | 0.080065 | 0.080065 | 0.080065 | 0.0 | 8.89 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 3.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.08 Other | | 0.07655 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 133 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 : 1221604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221604 -521.24566 -521.24566 -180.82588 44.630154 54.927738 -642.03552 -521.24566 0 1221700 -521.24791 -521.24791 0.59273312 0.74674918 -0.093458548 1.1249087 -521.24791 0 1221800 -521.24791 -521.24791 5.178284 5.0035349 4.3385065 6.1928108 -521.24791 0 1221900 -521.24791 -521.24791 0.0018669234 0.03472036 -0.027630635 -0.001488955 -521.24791 0 1222000 -521.24791 -521.24791 0.0013906775 0.001225818 0.0013598336 0.0015863809 -521.24791 0 1222100 -521.24791 -521.24791 1.8129526e-07 7.8910974e-07 -1.7542099e-06 1.5089859e-06 -521.24791 0 1222118 -521.24791 -521.24791 1.4067186e-07 1.6134972e-08 1.717615e-07 2.3411912e-07 -521.24791 0 Loop time of 0.714919 on 1 procs for 514 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 = -521.245663364 -521.247914852 -521.247914852 Force two-norm initial, final = 0.507463 2.42749e-10 Force max component initial, final = 0.480033 1.75065e-10 Final line search alpha, max atom move = 1 1.75065e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57799 | 0.57799 | 0.57799 | 0.0 | 80.85 Neigh | 0.05178 | 0.05178 | 0.05178 | 0.0 | 7.24 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 3.07 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.05 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.08 Other | | 0.06222 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 1222118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222118 -521.25797 -521.25797 -85.276397 203.89592 110.28967 -570.01478 -521.25797 0 1222200 -521.25974 -521.25974 -4.9025903 13.409434 -10.322074 -17.795131 -521.25974 0 1222300 -521.25974 -521.25974 0.58953827 0.47371607 1.2003169 0.094581838 -521.25974 0 1222400 -521.25974 -521.25974 0.54446802 -0.15672727 1.1515677 0.63856364 -521.25974 0 1222500 -521.25974 -521.25974 -0.17362788 -0.31023613 -0.20825868 -0.0023888257 -521.25974 0 1222600 -521.25974 -521.25974 -0.00077192162 -0.0028413204 -0.00189911 0.0024246656 -521.25974 0 1222649 -521.25974 -521.25974 0.0019420992 0.0013437937 0.0019339056 0.0025485983 -521.25974 0 Loop time of 0.732942 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 = -521.257974377 -521.259744866 -521.259744866 Force two-norm initial, final = 0.480268 3.03267e-06 Force max component initial, final = 0.426093 1.90538e-06 Final line search alpha, max atom move = 1 1.90538e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59224 | 0.59224 | 0.59224 | 0.0 | 80.80 Neigh | 0.054087 | 0.054087 | 0.054087 | 0.0 | 7.38 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 3.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.08 Other | | 0.0635 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1222649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222649 -521.26877 -521.26877 16.772114 319.94575 141.00455 -410.63395 -521.26877 0 1222700 -521.26973 -521.26973 -92.675057 -40.397086 -149.17831 -88.449777 -521.26973 0 1222800 -521.26976 -521.26976 -0.096826166 -0.8655703 0.58655511 -0.011463312 -521.26976 0 1222900 -521.26976 -521.26976 -0.11971653 -0.22670819 0.025562527 -0.15800393 -521.26976 0 1223000 -521.26976 -521.26976 -0.018575879 0.14022215 -0.076808835 -0.11914095 -521.26976 0 1223100 -521.26976 -521.26976 -0.019238434 -0.017696894 -0.003344991 -0.036673417 -521.26976 0 1223200 -521.26976 -521.26976 -0.00065935535 -0.00066922111 -0.0004729811 -0.00083586383 -521.26976 0 1223247 -521.26976 -521.26976 9.5520596e-05 -0.00050393881 -8.7803381e-05 0.00087830397 -521.26976 0 Loop time of 0.768474 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.268771908 -521.269758878 -521.269758878 Force two-norm initial, final = 0.416368 9.78508e-07 Force max component initial, final = 0.306901 6.56523e-07 Final line search alpha, max atom move = 1 6.56523e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6512 | 0.6512 | 0.6512 | 0.0 | 84.74 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 3.38 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 2.88 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06829 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1223247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223247 -521.27743 -521.27743 69.072178 323.93961 133.48301 -250.20609 -521.27743 0 1223300 -521.27776 -521.27776 2.7733715 7.0030512 -1.7663354 3.0833988 -521.27776 0 1223400 -521.27777 -521.27777 4.5823642 11.074465 9.6164322 -6.9438047 -521.27777 0 1223500 -521.27777 -521.27777 3.6340852 5.2722178 2.7402716 2.8897662 -521.27777 0 1223600 -521.27777 -521.27777 -1.0767611e-06 0.00053591478 -1.3571683e-05 -0.00052557339 -521.27777 0 1223653 -521.27777 -521.27777 -1.1799375e-05 -1.2350712e-05 -1.1892627e-05 -1.1154787e-05 -521.27777 0 Loop time of 0.554002 on 1 procs for 406 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 = -521.27743319 -521.277768359 -521.277768359 Force two-norm initial, final = 0.327159 1.52951e-08 Force max component initial, final = 0.242081 9.2284e-09 Final line search alpha, max atom move = 1 9.2284e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46133 | 0.46133 | 0.46133 | 0.0 | 83.27 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 4.76 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.98 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04926 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1223653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223653 -521.28602 -521.28602 38.020006 130.11419 101.33609 -117.39027 -521.28602 0 1223700 -521.28605 -521.28605 -6.4488492 -2.2876256 8.1590911 -25.218013 -521.28605 0 1223800 -521.28605 -521.28605 0.12637166 0.048664363 0.1874254 0.14302521 -521.28605 0 1223900 -521.28605 -521.28605 0.036053562 -0.033522698 0.10213795 0.039545432 -521.28605 0 1224000 -521.28605 -521.28605 -7.9498459e-05 0.0013264511 -0.0012637975 -0.00030114892 -521.28605 0 1224017 -521.28605 -521.28605 -0.00010322815 0.00032666148 0.00061861507 -0.001254961 -521.28605 0 Loop time of 0.479164 on 1 procs for 364 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 = -521.286016033 -521.286048857 -521.286048857 Force two-norm initial, final = 0.152125 2.93303e-06 Force max component initial, final = 0.0972303 9.37851e-07 Final line search alpha, max atom move = 1 9.37851e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40298 | 0.40298 | 0.40298 | 0.0 | 84.10 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.96 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04277 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1224017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224017 -521.29682 -521.29682 -33.051065 -206.33373 74.115724 33.064809 -521.29682 0 1224100 -521.29694 -521.29694 1.9320906 2.7287023 2.4475434 0.62002598 -521.29694 0 1224200 -521.29694 -521.29694 -0.38345098 -0.10154898 -0.17874422 -0.87005975 -521.29694 0 1224300 -521.29694 -521.29694 -0.14340644 -0.006194982 -0.13278339 -0.29124097 -521.29694 0 1224400 -521.29694 -521.29694 0.05119632 0.053993563 0.049689183 0.049906213 -521.29694 0 1224500 -521.29694 -521.29694 0.00047395231 0.00082331504 0.00090648095 -0.00030793905 -521.29694 0 1224600 -521.29694 -521.29694 -1.5551464e-07 -1.1624376e-07 -6.4862495e-08 -2.8543766e-07 -521.29694 0 1224637 -521.29694 -521.29694 -5.1450594e-08 -1.9568958e-07 4.624114e-08 -4.903342e-09 -521.29694 0 Loop time of 0.795535 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.296815377 -521.296938521 -521.296938521 Force two-norm initial, final = 0.17205 1.57308e-10 Force max component initial, final = 0.154186 1.46243e-10 Final line search alpha, max atom move = 1 1.46243e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68247 | 0.68247 | 0.68247 | 0.0 | 85.79 Neigh | 0.016503 | 0.016503 | 0.016503 | 0.0 | 2.07 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.86 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.07295 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224637 -521.30871 -521.30871 -19.996191 -397.44089 69.891986 267.56034 -521.30871 0 1224700 -521.3094 -521.3094 -1.8347829 -1.1141509 -0.7995455 -3.5906523 -521.3094 0 1224800 -521.3094 -521.3094 -0.46024326 -0.45959123 -0.83785168 -0.083286863 -521.3094 0 1224900 -521.3094 -521.3094 0.22828231 -0.016784648 0.52676703 0.17486455 -521.3094 0 1225000 -521.3094 -521.3094 -0.51789751 -0.64607424 -0.72693348 -0.18068481 -521.3094 0 1225100 -521.3094 -521.3094 -0.0051728567 -0.0064914992 -0.0012846804 -0.0077423905 -521.3094 0 1225169 -521.3094 -521.3094 0.010748113 0.011950841 0.011026045 0.0092674544 -521.3094 0 Loop time of 0.719316 on 1 procs for 532 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 = -521.30870679 -521.3094016 -521.3094016 Force two-norm initial, final = 0.376428 1.55933e-05 Force max component initial, final = 0.296998 8.9323e-06 Final line search alpha, max atom move = 1 8.9323e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60482 | 0.60482 | 0.60482 | 0.0 | 84.08 Neigh | 0.028035 | 0.028035 | 0.028035 | 0.0 | 3.90 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.91 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.06475 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1225169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225169 -521.31713 -521.31713 107.95075 -303.53944 73.306092 554.0856 -521.31713 0 1225200 -521.31878 -521.31878 1.877705 -5.5854294 -0.12227885 11.340823 -521.31878 0 1225300 -521.31887 -521.31887 -5.6701963 -4.1171425 -4.5538248 -8.3396215 -521.31887 0 1225400 -521.31887 -521.31887 -1.6738658 -2.6249161 -0.91718304 -1.4794982 -521.31887 0 1225500 -521.31887 -521.31887 -1.1861451 -0.59191364 -1.3626828 -1.6038388 -521.31887 0 1225600 -521.31888 -521.31888 -0.64389429 -0.70923226 -0.63749641 -0.58495419 -521.31888 0 1225700 -521.31888 -521.31888 -0.009143218 -0.012036653 -0.0070601074 -0.0083328939 -521.31888 0 1225800 -521.31888 -521.31888 3.3213144e-08 -1.7325609e-07 1.0551611e-07 1.6737941e-07 -521.31888 0 1225860 -521.31888 -521.31888 5.1412596e-09 3.8085598e-09 1.514996e-08 -3.534741e-09 -521.31888 0 Loop time of 0.891671 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.317127613 -521.318875518 -521.318875518 Force two-norm initial, final = 0.503521 2.03565e-11 Force max component initial, final = 0.41408 1.13229e-11 Final line search alpha, max atom move = 1 1.13229e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76072 | 0.76072 | 0.76072 | 0.0 | 85.31 Neigh | 0.024359 | 0.024359 | 0.024359 | 0.0 | 2.73 Comm | 0.025507 | 0.025507 | 0.025507 | 0.0 | 2.86 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.0801 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1225860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225860 -521.31824 -521.31824 239.06583 -118.95741 66.776763 769.37813 -521.31824 0 1225900 -521.32093 -521.32093 14.375819 7.5020001 -5.3991369 41.024595 -521.32093 0 1226000 -521.32105 -521.32105 1.7754119 0.93427274 4.2143118 0.17765128 -521.32105 0 1226100 -521.32105 -521.32105 -0.10006426 -0.10075646 -0.075128931 -0.12430739 -521.32105 0 1226157 -521.32105 -521.32105 0.061832788 0.16194137 0.049225379 -0.025668387 -521.32105 0 Loop time of 0.4358 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.318236864 -521.321051623 -521.321051623 Force two-norm initial, final = 0.62253 0.000143926 Force max component initial, final = 0.57504 0.000121068 Final line search alpha, max atom move = 1 0.000121068 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32862 | 0.32862 | 0.32862 | 0.0 | 75.41 Neigh | 0.05718 | 0.05718 | 0.05718 | 0.0 | 13.12 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 3.33 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.08 Other | | 0.03505 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 98 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 : 1226157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226157 -521.31174 -521.31174 255.34272 -101.76298 44.705703 823.08544 -521.31174 0 1226200 -521.31487 -521.31487 -0.98431382 -42.778913 38.491905 1.3340669 -521.31487 0 1226300 -521.31496 -521.31496 11.695211 11.532199 10.738126 12.815309 -521.31496 0 1226400 -521.31496 -521.31496 -1.9298845 -2.12686 -1.5102652 -2.1525282 -521.31496 0 1226500 -521.31496 -521.31496 0.0011329717 0.051197303 0.21143697 -0.25923536 -521.31496 0 1226600 -521.31496 -521.31496 0.0057886281 -0.016142567 -0.036158592 0.069667044 -521.31496 0 1226700 -521.31496 -521.31496 0.17585641 0.18013681 0.20142734 0.1460051 -521.31496 0 1226800 -521.31496 -521.31496 -0.03136336 -0.06443181 -0.03975706 0.010098789 -521.31496 0 1226900 -521.31496 -521.31496 0.0036290661 0.032151057 -0.048823771 0.027559912 -521.31496 0 1226934 -521.31496 -521.31496 1.4488147e-05 0.0028028637 -0.00054405803 -0.0022153413 -521.31496 0 Loop time of 1.02111 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 = -521.311743727 -521.31496475 -521.31496475 Force two-norm initial, final = 0.66434 2.84522e-06 Force max component initial, final = 0.615283 2.09577e-06 Final line search alpha, max atom move = 1 2.09577e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84999 | 0.84999 | 0.84999 | 0.0 | 83.24 Neigh | 0.049305 | 0.049305 | 0.049305 | 0.0 | 4.83 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 2.97 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.09 Other | | 0.09044 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 86 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 : 1226934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226934 -521.29906 -521.29906 170.44221 -234.44218 14.186519 731.58229 -521.29906 0 1227000 -521.30193 -521.30193 25.006287 27.65563 34.380285 12.982945 -521.30193 0 1227100 -521.30196 -521.30196 0.24329792 -1.5467931 0.72370322 1.5529837 -521.30196 0 1227200 -521.30196 -521.30196 0.022990589 0.0066271201 0.030149856 0.032194792 -521.30196 0 1227300 -521.30196 -521.30196 4.4662728e-05 6.6579768e-05 1.1089695e-05 5.6318721e-05 -521.30196 0 1227400 -521.30196 -521.30196 4.0468928e-07 4.2775296e-07 2.2663433e-07 5.5968054e-07 -521.30196 0 1227409 -521.30196 -521.30196 2.2079805e-09 1.019553e-08 1.6238128e-08 -1.9809717e-08 -521.30196 0 Loop time of 0.623382 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299061692 -521.301963944 -521.301963944 Force two-norm initial, final = 0.619171 3.50157e-11 Force max component initial, final = 0.546973 1.48094e-11 Final line search alpha, max atom move = 1 1.48094e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51694 | 0.51694 | 0.51694 | 0.0 | 82.93 Neigh | 0.032717 | 0.032717 | 0.032717 | 0.0 | 5.25 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.95 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.05464 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1227409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227409 -521.2812 -521.2812 90.058954 -310.06834 -3.9541943 584.1994 -521.2812 0 1227500 -521.28353 -521.28353 -4.2025459 -7.0058209 -7.1239416 1.5221249 -521.28353 0 1227600 -521.28353 -521.28353 -2.4351966 -2.7337591 -3.1316263 -1.4402044 -521.28353 0 1227700 -521.28353 -521.28353 -0.53117727 -0.78362498 -0.20884881 -0.601058 -521.28353 0 1227800 -521.28353 -521.28353 1.0662519 1.3629936 1.352876 0.48288614 -521.28353 0 1227900 -521.28353 -521.28353 0.0016626902 -0.041256442 0.031676416 0.014568096 -521.28353 0 1228000 -521.28353 -521.28353 -0.043639466 -0.17418776 0.011499993 0.031769364 -521.28353 0 1228100 -521.28353 -521.28353 -0.0038923318 0.0014772169 0.018926297 -0.032080509 -521.28353 0 1228200 -521.28353 -521.28353 0.00044373981 0.00057547483 0.0019608574 -0.0012051128 -521.28353 0 1228300 -521.28353 -521.28353 2.6273222e-05 2.3380054e-05 4.4413872e-05 1.1025739e-05 -521.28353 0 1228400 -521.28353 -521.28353 2.128021e-08 1.7828638e-08 3.6445648e-08 9.5663453e-09 -521.28353 0 1228408 -521.28353 -521.28353 -2.3116467e-08 -8.1898253e-08 -4.7152566e-09 1.7264108e-08 -521.28353 0 Loop time of 1.25991 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.281203673 -521.283532707 -521.283532707 Force two-norm initial, final = 0.538919 6.8383e-11 Force max component initial, final = 0.436842 6.12535e-11 Final line search alpha, max atom move = 1 6.12535e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 85.10 Neigh | 0.037092 | 0.037092 | 0.037092 | 0.0 | 2.94 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 2.86 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.09 Other | | 0.1132 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1228408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228408 -521.25807 -521.25807 76.722383 -247.29098 -0.17016373 477.62829 -521.25807 0 1228500 -521.25991 -521.25991 7.1514784 4.1633342 2.6789877 14.612113 -521.25991 0 1228600 -521.25991 -521.25991 0.07015264 0.20970859 -0.13896637 0.1397157 -521.25991 0 1228700 -521.25991 -521.25991 -0.26066757 -0.32580843 -0.20071774 -0.25547655 -521.25991 0 1228800 -521.25991 -521.25991 -0.0009350932 0.012323563 0.0067285667 -0.021857409 -521.25991 0 1228900 -521.25991 -521.25991 2.2461354e-06 -3.8594203e-06 1.0579541e-05 1.8285496e-08 -521.25991 0 1229000 -521.25991 -521.25991 -6.8624291e-09 1.3226113e-08 1.4127634e-08 -4.7941034e-08 -521.25991 0 1229033 -521.25991 -521.25991 4.1511904e-09 8.4002234e-09 8.1552416e-10 3.2378236e-09 -521.25991 0 Loop time of 0.817514 on 1 procs for 625 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 = -521.258073498 -521.259914082 -521.259914082 Force two-norm initial, final = 0.447175 1.19753e-11 Force max component initial, final = 0.35719 6.28313e-12 Final line search alpha, max atom move = 1 6.28313e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67815 | 0.67815 | 0.67815 | 0.0 | 82.95 Neigh | 0.042895 | 0.042895 | 0.042895 | 0.0 | 5.25 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 2.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.07143 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1229033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229033 -521.2294 -521.2294 110.33289 -140.90567 11.01829 460.88606 -521.2294 0 1229100 -521.23086 -521.23086 -0.68645643 -34.878329 38.635617 -5.8166582 -521.23086 0 1229200 -521.23087 -521.23087 0.28731335 1.2005784 0.5579927 -0.89663101 -521.23087 0 1229300 -521.23087 -521.23087 -0.058399995 -0.053559693 -0.056292451 -0.065347841 -521.23087 0 1229400 -521.23087 -521.23087 -0.00065822533 0.0012241745 -0.0015947423 -0.0016041082 -521.23087 0 1229447 -521.23087 -521.23087 0.00030183852 0.00022314611 0.00026183934 0.0004205301 -521.23087 0 Loop time of 0.549113 on 1 procs for 414 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 = -521.229398881 -521.230870483 -521.230870483 Force two-norm initial, final = 0.400328 5.2256e-07 Force max component initial, final = 0.344702 3.14503e-07 Final line search alpha, max atom move = 1 3.14503e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 83.07 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 5.07 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04834 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1229447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229447 -521.19648 -521.19648 142.48695 -93.119479 7.8888693 512.69145 -521.19648 0 1229500 -521.19761 -521.19761 -2.3444319 -2.5490958 -2.4521846 -2.0320151 -521.19761 0 1229600 -521.19763 -521.19763 0.035569871 0.28488471 -0.21224551 0.034070416 -521.19763 0 1229700 -521.19763 -521.19763 0.041541189 0.020226183 0.17253839 -0.068141006 -521.19763 0 1229783 -521.19763 -521.19763 -0.2054498 -0.14669119 -0.13085639 -0.33880182 -521.19763 0 Loop time of 0.461661 on 1 procs for 336 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 = -521.196482391 -521.197627409 -521.197627409 Force two-norm initial, final = 0.41627 0.000304439 Force max component initial, final = 0.383484 0.000253404 Final line search alpha, max atom move = 1 0.000253404 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37952 | 0.37952 | 0.37952 | 0.0 | 82.21 Neigh | 0.02738 | 0.02738 | 0.02738 | 0.0 | 5.93 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.09 Other | | 0.0404 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1229783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229783 -521.16278 -521.16278 169.53055 -70.9284 -0.70704376 580.22711 -521.16278 0 1229800 -521.16351 -521.16351 84.653011 59.531799 218.16591 -23.738681 -521.16351 0 1229900 -521.16363 -521.16363 -1.5146593 -0.086209149 0.24394726 -4.7017159 -521.16363 0 1230000 -521.16364 -521.16364 0.061955106 -0.046797897 0.523728 -0.29106479 -521.16364 0 1230100 -521.16364 -521.16364 0.020117431 0.025008626 0.041550632 -0.006206964 -521.16364 0 1230200 -521.16364 -521.16364 -0.0025233908 -0.0006358374 -0.0065643065 -0.00037002853 -521.16364 0 1230213 -521.16364 -521.16364 0.00035282711 0.00069249535 -0.0012497535 0.0016157395 -521.16364 0 Loop time of 0.575429 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.162780711 -521.163636657 -521.163636657 Force two-norm initial, final = 0.451992 6.3815e-06 Force max component initial, final = 0.434043 1.30923e-06 Final line search alpha, max atom move = 1 1.30923e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47287 | 0.47287 | 0.47287 | 0.0 | 82.18 Neigh | 0.03492 | 0.03492 | 0.03492 | 0.0 | 6.07 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.98 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04976 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1230213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230213 -521.13332 -521.13332 220.49162 23.758276 8.0589548 629.65763 -521.13332 0 1230300 -521.13395 -521.13395 -18.14473 -9.1593827 -1.2610946 -44.013714 -521.13395 0 1230400 -521.13396 -521.13396 -0.75936781 -1.2739241 -1.8673295 0.86315018 -521.13396 0 1230485 -521.13396 -521.13396 -0.40974316 -0.42112833 -0.35488872 -0.45321244 -521.13396 0 Loop time of 0.406951 on 1 procs for 272 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 = -521.133318696 -521.133958072 -521.133958072 Force two-norm initial, final = 0.479181 0.000535465 Force max component initial, final = 0.471068 0.000339042 Final line search alpha, max atom move = 1 0.000339042 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29612 | 0.29612 | 0.29612 | 0.0 | 72.76 Neigh | 0.064731 | 0.064731 | 0.064731 | 0.0 | 15.91 Comm | 0.013759 | 0.013759 | 0.013759 | 0.0 | 3.38 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.08 Other | | 0.03197 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1230485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230485 -521.11347 -521.11347 310.6207 239.76473 38.299416 653.79794 -521.11347 0 1230500 -521.11386 -521.11386 -28.774968 -17.936346 -10.294683 -58.093875 -521.11386 0 1230600 -521.11397 -521.11397 9.7523362 14.323301 -0.10724009 15.040948 -521.11397 0 1230700 -521.11398 -521.11398 -0.30567072 -0.089557414 0.41071232 -1.2381671 -521.11398 0 1230800 -521.11398 -521.11398 -1.1495957 -1.7205424 -0.47123936 -1.2570054 -521.11398 0 1230900 -521.11398 -521.11398 0.043721807 0.046895324 0.043672499 0.040597597 -521.11398 0 1231000 -521.11398 -521.11398 -0.00014439104 -0.00080000573 0.0003675546 -7.2198496e-07 -521.11398 0 1231100 -521.11398 -521.11398 -1.0607466e-06 -2.6972357e-07 -1.4302377e-06 -1.4822785e-06 -521.11398 0 1231200 -521.11398 -521.11398 1.2976393e-08 -1.1544758e-08 3.7764053e-08 1.2709883e-08 -521.11398 0 1231300 -521.11398 -521.11398 -3.7691403e-09 -2.387828e-09 -6.2047835e-09 -2.7148095e-09 -521.11398 0 1231364 -521.11398 -521.11398 -7.2216548e-09 -9.5385224e-09 -6.3474354e-09 -5.7790068e-09 -521.11398 0 Loop time of 1.1587 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.113471793 -521.113975473 -521.113975473 Force two-norm initial, final = 0.525873 9.74718e-12 Force max component initial, final = 0.489182 7.13754e-12 Final line search alpha, max atom move = 1 7.13754e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9609 | 0.9609 | 0.9609 | 0.0 | 82.93 Neigh | 0.0597 | 0.0597 | 0.0597 | 0.0 | 5.15 Comm | 0.034415 | 0.034415 | 0.034415 | 0.0 | 2.97 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.1025 | | | 8.85 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 = 106 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 : 1231364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231364 -521.10675 -521.10675 387.66668 484.03926 60.827028 618.13374 -521.10675 0 1231400 -521.10708 -521.10708 -2.5600494 4.6744962 -8.2190295 -4.1356148 -521.10708 0 1231500 -521.10712 -521.10712 -0.6667606 -0.4137915 -1.0509962 -0.53549413 -521.10712 0 1231593 -521.10712 -521.10712 -0.42544742 -0.49453863 -0.50950697 -0.27229667 -521.10712 0 Loop time of 0.291513 on 1 procs for 229 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 = -521.106750352 -521.107121585 -521.107121585 Force two-norm initial, final = 0.591402 0.000574262 Force max component initial, final = 0.462556 0.000381354 Final line search alpha, max atom move = 1 0.000381354 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24578 | 0.24578 | 0.24578 | 0.0 | 84.31 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.87 Comm | 0.0084038 | 0.0084038 | 0.0084038 | 0.0 | 2.88 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.09 Other | | 0.02575 | | | 8.83 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 = 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 : 1231593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231593 -521.11252 -521.11252 352.25222 575.59216 36.273164 444.89135 -521.11252 0 1231600 -521.11264 -521.11264 -48.259458 -61.66627 -40.526469 -42.585635 -521.11264 0 1231700 -521.11272 -521.11272 2.0784417 5.0108083 -1.0463569 2.2708736 -521.11272 0 1231800 -521.11272 -521.11272 3.1878273 4.4509535 5.7624711 -0.64994254 -521.11272 0 1231900 -521.11272 -521.11272 1.6365201 3.2179108 1.1006114 0.59103806 -521.11272 0 1232000 -521.11272 -521.11272 0.27892661 0.40797476 1.3057436 -0.8769385 -521.11272 0 1232100 -521.11272 -521.11272 0.078295811 0.0079813782 0.16249395 0.064412109 -521.11272 0 1232200 -521.11272 -521.11272 0.12083131 -0.052431602 0.19410411 0.22082143 -521.11272 0 1232300 -521.11272 -521.11272 0.00093295688 -0.00089420944 -0.0067552131 0.010448293 -521.11272 0 1232400 -521.11272 -521.11272 -2.8046468e-05 4.3315566e-05 -0.0004998544 0.00037239943 -521.11272 0 1232500 -521.11272 -521.11272 2.6903358e-06 2.9138799e-06 2.883121e-06 2.2740064e-06 -521.11272 0 1232525 -521.11272 -521.11272 2.717815e-08 -8.1169162e-09 6.3330692e-08 2.6320674e-08 -521.11272 0 Loop time of 1.21582 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 = -521.112520242 -521.11272137 -521.11272137 Force two-norm initial, final = 0.546989 5.42623e-11 Force max component initial, final = 0.430781 4.74065e-11 Final line search alpha, max atom move = 1 4.74065e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 85.46 Neigh | 0.028891 | 0.028891 | 0.028891 | 0.0 | 2.38 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 2.86 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.09 Other | | 0.1118 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 51 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 : 1232525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232525 -521.12643 -521.12643 175.00726 448.18619 -38.331688 115.16729 -521.12643 0 1232600 -521.12667 -521.12667 5.2337808 0.50714153 1.51775 13.676451 -521.12667 0 1232700 -521.12667 -521.12667 -0.53720206 -1.0829887 -0.24455029 -0.28406722 -521.12667 0 1232800 -521.12667 -521.12667 -2.5548725 -3.9494481 -2.2503355 -1.4648338 -521.12667 0 1232900 -521.12667 -521.12667 -0.077056006 -0.082987523 -0.13906921 -0.0091112847 -521.12667 0 1233000 -521.12667 -521.12667 0.079002967 -0.085479224 0.21275045 0.10973767 -521.12667 0 1233100 -521.12667 -521.12667 -2.3265842e-05 -7.8673448e-05 0.00019448765 -0.00018561173 -521.12667 0 1233200 -521.12667 -521.12667 4.3488199e-09 -9.8817172e-09 1.8238307e-08 4.6898698e-09 -521.12667 0 1233208 -521.12667 -521.12667 -1.1678862e-07 -1.3133972e-07 -1.0147442e-07 -1.1755172e-07 -521.12667 0 Loop time of 0.847371 on 1 procs for 683 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 = -521.12642792 -521.126674378 -521.126674378 Force two-norm initial, final = 0.354577 1.53077e-10 Force max component initial, final = 0.335463 9.82981e-11 Final line search alpha, max atom move = 1 9.82981e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74004 | 0.74004 | 0.74004 | 0.0 | 87.33 Neigh | 0.0037041 | 0.0037041 | 0.0037041 | 0.0 | 0.44 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 2.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.07908 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 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 : 1233208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233208 -521.14405 -521.14405 -71.604659 213.39898 -134.51254 -293.70042 -521.14405 0 1233300 -521.14491 -521.14491 7.5000258 6.9148389 6.4240909 9.1611478 -521.14491 0 1233400 -521.14492 -521.14492 0.97532605 0.70516107 1.330586 0.89023108 -521.14492 0 1233500 -521.14492 -521.14492 0.53444291 0.47145169 0.84829007 0.28358697 -521.14492 0 1233600 -521.14492 -521.14492 1.2616169 1.6338851 0.0056227507 2.1453428 -521.14492 0 1233700 -521.14492 -521.14492 0.3765042 0.45917599 0.47683782 0.19349879 -521.14492 0 1233800 -521.14492 -521.14492 0.098270796 0.047405549 0.20858737 0.038819472 -521.14492 0 1233900 -521.14492 -521.14492 0.23457098 0.0049072316 0.26204575 0.43675995 -521.14492 0 1234000 -521.14492 -521.14492 -0.00079561287 -0.0059165704 8.9165895e-05 0.0034405659 -521.14492 0 1234100 -521.14492 -521.14492 -0.004936336 -0.01333047 0.015394475 -0.016873013 -521.14492 0 1234200 -521.14492 -521.14492 0.0024780555 0.0019508459 0.0031484579 0.0023348625 -521.14492 0 1234300 -521.14492 -521.14492 2.1342131e-05 -2.287934e-05 5.9409325e-05 2.7496409e-05 -521.14492 0 1234400 -521.14492 -521.14492 -2.623128e-08 -1.0456573e-07 -8.4755849e-09 3.4347475e-08 -521.14492 0 1234419 -521.14492 -521.14492 4.1942608e-08 8.2729682e-08 -2.7359134e-09 4.5834055e-08 -521.14492 0 Loop time of 1.51706 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.144053612 -521.144916681 -521.144916681 Force two-norm initial, final = 0.311828 7.10165e-11 Force max component initial, final = 0.219836 6.19132e-11 Final line search alpha, max atom move = 1 6.19132e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 85.78 Neigh | 0.030118 | 0.030118 | 0.030118 | 0.0 | 1.99 Comm | 0.043743 | 0.043743 | 0.043743 | 0.0 | 2.88 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.10 Other | | 0.1402 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1234419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234419 -521.16419 -521.16419 -274.66838 51.010496 -207.05365 -667.96198 -521.16419 0 1234500 -521.16613 -521.16613 90.406137 178.03402 42.028244 51.156141 -521.16613 0 1234600 -521.16618 -521.16618 -17.94727 -24.931003 -3.7734066 -25.1374 -521.16618 0 1234700 -521.16618 -521.16618 0.17354153 0.4495607 -0.11594924 0.18701314 -521.16618 0 1234800 -521.16618 -521.16618 0.87054675 1.4517476 0.44804711 0.71184556 -521.16618 0 1234900 -521.16618 -521.16618 -0.1384906 -0.078386469 -0.20994565 -0.12713969 -521.16618 0 1235000 -521.16618 -521.16618 -0.17394597 -0.01899603 -0.19223548 -0.3106064 -521.16618 0 1235100 -521.16618 -521.16618 -0.10035878 -0.22274729 0.18215111 -0.26048017 -521.16618 0 1235200 -521.16618 -521.16618 0.076908599 0.084414006 0.072950876 0.073360915 -521.16618 0 1235300 -521.16618 -521.16618 1.2676446e-05 -0.0006815533 0.00033078957 0.00038879306 -521.16618 0 1235400 -521.16618 -521.16618 -0.00042164792 -0.00079482513 -1.2435133e-05 -0.00045768351 -521.16618 0 1235500 -521.16618 -521.16618 -1.6993576e-07 -1.6527996e-06 -1.2668933e-06 2.4098857e-06 -521.16618 0 1235527 -521.16618 -521.16618 7.0286212e-07 8.1897998e-07 1.3662413e-06 -7.663495e-08 -521.16618 0 Loop time of 1.46813 on 1 procs for 1108 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 = -521.164186041 -521.166178195 -521.166178195 Force two-norm initial, final = 0.548304 1.19501e-09 Force max component initial, final = 0.499926 1.02236e-09 Final line search alpha, max atom move = 1 1.02236e-09 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 83.80 Neigh | 0.057347 | 0.057347 | 0.057347 | 0.0 | 3.91 Comm | 0.043606 | 0.043606 | 0.043606 | 0.0 | 2.97 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.09 Other | | 0.1353 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1235527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235527 -521.18859 -521.18859 -368.3367 40.107294 -222.6023 -922.5151 -521.18859 0 1235600 -521.19161 -521.19161 -3.7220911 -13.755604 3.5849398 -0.99560877 -521.19161 0 1235700 -521.19172 -521.19172 -1.294962 -2.6887274 -3.3131584 2.1169999 -521.19172 0 1235800 -521.19172 -521.19172 -0.11799898 -0.070568492 -0.15212187 -0.13130659 -521.19172 0 1235900 -521.19172 -521.19172 0.082843426 -0.30246745 0.14632126 0.40467646 -521.19172 0 1236000 -521.19172 -521.19172 8.6148961e-05 9.8019839e-05 8.5415402e-05 7.5011643e-05 -521.19172 0 1236087 -521.19172 -521.19172 2.9271726e-09 6.388234e-09 -2.9164247e-11 2.4224481e-09 -521.19172 0 Loop time of 0.767714 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.188594732 -521.191717378 -521.191717378 Force two-norm initial, final = 0.736126 1.18448e-11 Force max component initial, final = 0.690309 4.77866e-12 Final line search alpha, max atom move = 1 4.77866e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62753 | 0.62753 | 0.62753 | 0.0 | 81.74 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 6.05 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 3.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.09 Other | | 0.06962 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1236087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236087 -521.21877 -521.21877 -374.51877 87.709012 -183.642 -1027.6233 -521.21877 0 1236100 -521.22154 -521.22154 -32.152775 42.023179 -30.485051 -107.99645 -521.22154 0 1236200 -521.22259 -521.22259 -2.7584446 0.59091604 -5.4490551 -3.4171948 -521.22259 0 1236300 -521.22259 -521.22259 0.3262717 2.5721435 0.43190934 -2.0252377 -521.22259 0 1236400 -521.22259 -521.22259 0.21407564 0.58274395 -0.030149463 0.089632435 -521.22259 0 1236500 -521.22259 -521.22259 -0.00676417 0.0065094063 0.056726471 -0.083528388 -521.22259 0 1236600 -521.22259 -521.22259 -0.0017703311 -0.00041530536 0.0010847588 -0.0059804466 -521.22259 0 1236700 -521.22259 -521.22259 -0.0003051006 -0.00026129844 -0.0002707045 -0.00038329886 -521.22259 0 1236800 -521.22259 -521.22259 2.8031646e-08 3.2559989e-07 -2.8921008e-07 4.7705127e-08 -521.22259 0 1236884 -521.22259 -521.22259 -7.6154705e-09 -7.7932591e-09 -4.3126638e-09 -1.0740489e-08 -521.22259 0 Loop time of 1.03867 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.218774648 -521.222592561 -521.222592561 Force two-norm initial, final = 0.812077 1.71467e-11 Force max component initial, final = 0.768767 8.03589e-12 Final line search alpha, max atom move = 1 8.03589e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87332 | 0.87332 | 0.87332 | 0.0 | 84.08 Neigh | 0.037896 | 0.037896 | 0.037896 | 0.0 | 3.65 Comm | 0.030828 | 0.030828 | 0.030828 | 0.0 | 2.97 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.09 Other | | 0.09549 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1236884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236884 -521.25313 -521.25313 -345.53187 78.52585 -110.21103 -1004.9104 -521.25313 0 1236900 -521.25647 -521.25647 529.03534 551.41852 562.10673 473.58076 -521.25647 0 1237000 -521.25711 -521.25711 -0.53114899 -0.51759546 -0.76153204 -0.31431947 -521.25711 0 1237100 -521.25711 -521.25711 0.014118496 0.01057696 0.11149482 -0.079716296 -521.25711 0 1237200 -521.25711 -521.25711 0.0084825877 0.010674789 0.0069060805 0.0078668939 -521.25711 0 1237288 -521.25711 -521.25711 1.7090226e-06 1.6367751e-06 1.691543e-06 1.7987498e-06 -521.25711 0 Loop time of 0.58022 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 = -521.253132597 -521.257110899 -521.257110899 Force two-norm initial, final = 0.790651 2.23357e-09 Force max component initial, final = 0.751578 1.34546e-09 Final line search alpha, max atom move = 1 1.34546e-09 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45452 | 0.45452 | 0.45452 | 0.0 | 78.34 Neigh | 0.055865 | 0.055865 | 0.055865 | 0.0 | 9.63 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 3.22 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.05057 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1237288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237288 -521.28714 -521.28714 -296.34451 28.028199 -20.782535 -896.27919 -521.28714 0 1237300 -521.28993 -521.28993 -50.249555 -27.181627 -33.371018 -90.196019 -521.28993 0 1237400 -521.29078 -521.29078 -1.3767492 -1.7099397 -1.6979811 -0.72232672 -521.29078 0 1237500 -521.29079 -521.29079 -1.0968336 -1.3386708 -3.6289036 1.6770735 -521.29079 0 1237600 -521.29079 -521.29079 -0.037584209 -0.031212581 -0.026523515 -0.055016532 -521.29079 0 1237700 -521.29079 -521.29079 -0.0022042275 -0.0022845299 -0.0020973549 -0.0022307976 -521.29079 0 1237718 -521.29079 -521.29079 -0.00012627834 -0.00010144949 -0.00011418505 -0.00016320048 -521.29079 0 Loop time of 0.553542 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 = -521.287137367 -521.290787331 -521.290787331 Force two-norm initial, final = 0.706092 1.73134e-07 Force max component initial, final = 0.670166 1.22043e-07 Final line search alpha, max atom move = 1 1.22043e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45588 | 0.45588 | 0.45588 | 0.0 | 82.36 Neigh | 0.03139 | 0.03139 | 0.03139 | 0.0 | 5.67 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 3.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04894 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1237718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237718 -521.31613 -521.31613 -215.47872 35.345825 78.880624 -760.6626 -521.31613 0 1237800 -521.31904 -521.31904 27.241292 58.408839 54.715558 -31.400519 -521.31904 0 1237900 -521.31906 -521.31906 2.3943219 4.6891037 0.84169641 1.6521657 -521.31906 0 1238000 -521.31906 -521.31906 2.701358 1.0312781 2.7136902 4.3591056 -521.31906 0 1238100 -521.31906 -521.31906 -0.097208942 -0.14682128 -0.046464712 -0.098340836 -521.31906 0 1238200 -521.31906 -521.31906 0.25616292 0.50542907 0.12249245 0.14056724 -521.31906 0 1238300 -521.31906 -521.31906 0.28260884 0.50856749 0.29129832 0.047960701 -521.31906 0 1238400 -521.31906 -521.31906 0.040786903 0.03174185 0.057849719 0.03276914 -521.31906 0 1238413 -521.31906 -521.31906 -0.1776691 -0.00038739663 -0.26740001 -0.26521989 -521.31906 0 Loop time of 0.883571 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.316131113 -521.319062807 -521.319062807 Force two-norm initial, final = 0.606036 0.000286911 Force max component initial, final = 0.568638 0.000199847 Final line search alpha, max atom move = 1 0.000199847 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73469 | 0.73469 | 0.73469 | 0.0 | 83.15 Neigh | 0.042877 | 0.042877 | 0.042877 | 0.0 | 4.85 Comm | 0.026136 | 0.026136 | 0.026136 | 0.0 | 2.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.09 Other | | 0.07888 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1238413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238413 -521.33883 -521.33883 -137.79204 63.701328 175.59723 -652.67466 -521.33883 0 1238500 -521.34085 -521.34085 -25.44278 -0.63769664 -63.011474 -12.67917 -521.34085 0 1238600 -521.34089 -521.34089 -0.3542872 -0.24573701 0.55358113 -1.3707057 -521.34089 0 1238700 -521.34089 -521.34089 -0.018928895 -0.026602112 -0.001558074 -0.028626499 -521.34089 0 1238707 -521.34089 -521.34089 0.53214678 0.57986853 0.55425694 0.46231487 -521.34089 0 Loop time of 0.421779 on 1 procs for 294 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 = -521.338827854 -521.340888279 -521.340888279 Force two-norm initial, final = 0.532666 0.000692312 Force max component initial, final = 0.487819 0.000433312 Final line search alpha, max atom move = 1 0.000433312 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33143 | 0.33143 | 0.33143 | 0.0 | 78.58 Neigh | 0.040361 | 0.040361 | 0.040361 | 0.0 | 9.57 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.16 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.08 Other | | 0.03624 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1238707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238707 -521.35855 -521.35855 -132.49659 -74.499675 246.94533 -569.93543 -521.35855 0 1238800 -521.35981 -521.35981 -2.4382864 -1.4325169 -3.1776576 -2.7046846 -521.35981 0 1238900 -521.35981 -521.35981 0.38693796 0.28286986 0.61455998 0.26338403 -521.35981 0 1239000 -521.35981 -521.35981 0.24262251 0.59188025 0.049749238 0.086238048 -521.35981 0 1239100 -521.35981 -521.35981 -0.065868138 0.20488192 -0.65634985 0.25386351 -521.35981 0 1239200 -521.35981 -521.35981 -0.0010289069 -0.0012028251 -0.00076498338 -0.0011189121 -521.35981 0 1239300 -521.35981 -521.35981 -0.00021375393 -0.00025354712 0.00039318626 -0.00078090091 -521.35981 0 1239400 -521.35981 -521.35981 -3.8126441e-06 -7.6007191e-06 -1.7774615e-05 1.3937402e-05 -521.35981 0 1239500 -521.35981 -521.35981 -1.1512978e-08 -1.894313e-09 -1.1110826e-08 -2.1533794e-08 -521.35981 0 1239506 -521.35981 -521.35981 -1.2228824e-08 -2.6393264e-09 -1.0667299e-07 7.2625847e-08 -521.35981 0 Loop time of 0.99509 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 = -521.358547343 -521.359813387 -521.359813387 Force two-norm initial, final = 0.482443 9.79037e-11 Force max component initial, final = 0.42591 7.96958e-11 Final line search alpha, max atom move = 1 7.96958e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84686 | 0.84686 | 0.84686 | 0.0 | 85.10 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.63 Comm | 0.029256 | 0.029256 | 0.029256 | 0.0 | 2.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.10 Other | | 0.09161 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1239506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239506 -521.37946 -521.37946 -192.73143 -391.46663 268.30909 -455.03675 -521.37946 0 1239600 -521.38005 -521.38005 3.6320413 -6.2458699 -3.1782849 20.320279 -521.38005 0 1239700 -521.38006 -521.38006 -0.24637047 -0.45133398 -0.012842038 -0.27493538 -521.38006 0 1239800 -521.38006 -521.38006 -0.1743967 0.016363301 -0.30634853 -0.23320488 -521.38006 0 1239900 -521.38006 -521.38006 -0.0038793415 0.0041961474 -0.0039960042 -0.011838168 -521.38006 0 1239953 -521.38006 -521.38006 -0.015279199 0.0015253457 -0.068899909 0.021536965 -521.38006 0 Loop time of 0.592295 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.379463295 -521.380061223 -521.380061223 Force two-norm initial, final = 0.496818 5.43715e-05 Force max component initial, final = 0.339998 5.14674e-05 Final line search alpha, max atom move = 1 5.14674e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49686 | 0.49686 | 0.49686 | 0.0 | 83.89 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 3.75 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 2.96 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.05502 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1239953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239953 -521.40191 -521.40191 -216.01911 -639.75295 225.3238 -233.62818 -521.40191 0 1240000 -521.40206 -521.40206 10.546436 5.1636647 8.5909034 17.88474 -521.40206 0 1240100 -521.40206 -521.40206 -1.1178605 -3.393455 -3.3741357 3.4140092 -521.40206 0 1240200 -521.40207 -521.40207 0.66022644 0.57356859 0.77765564 0.6294551 -521.40207 0 1240248 -521.40207 -521.40207 0.22135134 0.23791009 0.18511931 0.24102463 -521.40207 0 Loop time of 0.412887 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.401914766 -521.402066862 -521.402066862 Force two-norm initial, final = 0.536656 0.000289912 Force max component initial, final = 0.477956 0.000180062 Final line search alpha, max atom move = 1 0.000180062 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33142 | 0.33142 | 0.33142 | 0.0 | 80.27 Neigh | 0.031466 | 0.031466 | 0.031466 | 0.0 | 7.62 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.13 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.09 Other | | 0.03666 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1240248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240248 -521.4222 -521.4222 -139.09629 -620.41731 132.80734 70.321112 -521.4222 0 1240300 -521.42241 -521.42241 2.5451008 2.4423208 3.4600969 1.7328847 -521.42241 0 1240400 -521.42242 -521.42242 1.3790185 -0.76062083 2.1928197 2.7048565 -521.42242 0 1240500 -521.42242 -521.42242 0.64482466 0.96504869 1.1384574 -0.16903213 -521.42242 0 1240600 -521.42242 -521.42242 0.00059673174 -0.010277146 0.13072632 -0.11865898 -521.42242 0 1240700 -521.42242 -521.42242 0.010517574 0.061524403 -0.076015644 0.046043963 -521.42242 0 1240800 -521.42242 -521.42242 -1.3368492e-06 -3.5087926e-06 -2.3676187e-07 -2.6499318e-07 -521.42242 0 1240900 -521.42242 -521.42242 6.9124132e-07 8.0403242e-07 6.4865248e-07 6.2103906e-07 -521.42242 0 1240923 -521.42242 -521.42242 1.3691415e-08 4.429355e-08 -2.5565272e-08 2.2345966e-08 -521.42242 0 Loop time of 0.822145 on 1 procs for 675 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 = -521.422196598 -521.422416665 -521.422416665 Force two-norm initial, final = 0.480254 6.49761e-11 Force max component initial, final = 0.463474 3.30946e-11 Final line search alpha, max atom move = 1 3.30946e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70641 | 0.70641 | 0.70641 | 0.0 | 85.92 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 1.89 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 2.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.07573 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1240923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240923 -521.43647 -521.43647 -32.487243 -451.06661 25.703597 327.90128 -521.43647 0 1241000 -521.43723 -521.43723 18.884132 16.154779 15.395728 25.101889 -521.43723 0 1241100 -521.43724 -521.43724 0.60584761 0.47724826 0.65198947 0.6883051 -521.43724 0 1241200 -521.43724 -521.43724 0.56743754 1.0328525 0.99149949 -0.32203939 -521.43724 0 1241300 -521.43724 -521.43724 -0.40956515 -0.11008728 -0.10673098 -1.0118772 -521.43724 0 1241400 -521.43724 -521.43724 0.28424774 0.21231269 0.22894415 0.41148638 -521.43724 0 1241500 -521.43724 -521.43724 0.17821592 0.37057539 -0.26082816 0.42490054 -521.43724 0 1241600 -521.43724 -521.43724 0.034560774 0.18635189 0.11166696 -0.19433653 -521.43724 0 1241700 -521.43724 -521.43724 0.50943357 0.62704043 0.38703611 0.51422417 -521.43724 0 1241800 -521.43724 -521.43724 0.037275324 0.0085256957 -0.098711532 0.20201181 -521.43724 0 1241900 -521.43724 -521.43724 -0.00092005465 -0.0040455527 -0.011061172 0.012346561 -521.43724 0 1242000 -521.43724 -521.43724 2.8650294e-05 4.5771003e-05 6.5398951e-05 -2.5219071e-05 -521.43724 0 1242100 -521.43724 -521.43724 7.3931334e-08 7.9814195e-07 3.2514055e-07 -9.0148849e-07 -521.43724 0 1242181 -521.43724 -521.43724 1.9293621e-07 1.7236771e-07 2.376372e-07 1.6880371e-07 -521.43724 0 Loop time of 1.63033 on 1 procs for 1258 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.436472318 -521.437238817 -521.437238817 Force two-norm initial, final = 0.432408 2.54566e-10 Force max component initial, final = 0.33696 1.77524e-10 Final line search alpha, max atom move = 1 1.77524e-10 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3891 | 1.3891 | 1.3891 | 0.0 | 85.20 Neigh | 0.040538 | 0.040538 | 0.040538 | 0.0 | 2.49 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 2.91 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.09 Other | | 0.1514 | | | 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: 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 = 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 : 1242181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242181 -521.44266 -521.44266 61.368328 -253.85564 -48.453318 486.41394 -521.44266 0 1242200 -521.44392 -521.44392 -9.675547 -9.7999518 -11.599775 -7.6269139 -521.44392 0 1242300 -521.44401 -521.44401 0.24446866 0.046296708 -0.2143773 0.90148657 -521.44401 0 1242400 -521.44401 -521.44401 0.015673593 0.014865058 0.022400582 0.0097551398 -521.44401 0 1242500 -521.44401 -521.44401 0.00013618667 -8.6472802e-05 0.00022527881 0.000269754 -521.44401 0 1242600 -521.44401 -521.44401 4.3795279e-08 -8.4404513e-08 -2.0693539e-08 2.3648389e-07 -521.44401 0 1242670 -521.44401 -521.44401 4.0926148e-08 2.7922462e-08 2.5531124e-08 6.9324859e-08 -521.44401 0 Loop time of 0.653215 on 1 procs for 489 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 = -521.442656767 -521.444012101 -521.444012101 Force two-norm initial, final = 0.440535 6.11652e-11 Force max component initial, final = 0.363382 5.17844e-11 Final line search alpha, max atom move = 1 5.17844e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53467 | 0.53467 | 0.53467 | 0.0 | 81.85 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 5.92 Comm | 0.020038 | 0.020038 | 0.020038 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.05915 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1242670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242670 -521.47506 -521.47506 -492.74267 -330.94118 -122.40108 -1024.8858 -521.47506 0 1242700 -521.4771 -521.4771 104.58193 10.549064 117.88353 185.31318 -521.4771 0 1242800 -521.47744 -521.47744 -12.636069 15.074645 -47.203377 -5.7794748 -521.47744 0 1242900 -521.47745 -521.47745 0.20873038 0.062949273 0.12372622 0.43951565 -521.47745 0 1243000 -521.47745 -521.47745 0.0025793138 0.00089398083 0.0090588691 -0.0022149087 -521.47745 0 1243100 -521.47745 -521.47745 -0.00040533387 -0.00081473135 -0.00056217455 0.00016090428 -521.47745 0 1243151 -521.47745 -521.47745 3.4778205e-07 -6.0274282e-06 2.1124653e-06 4.958309e-06 -521.47745 0 Loop time of 0.668761 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.475061051 -521.477447959 -521.477447959 Force two-norm initial, final = 0.827845 8.66017e-09 Force max component initial, final = 0.765715 4.50221e-09 Final line search alpha, max atom move = 1 4.50221e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53083 | 0.53083 | 0.53083 | 0.0 | 79.37 Neigh | 0.057515 | 0.057515 | 0.057515 | 0.0 | 8.60 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.08 Other | | 0.05875 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 91 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 : 1243151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243151 -521.4716 -521.4716 265.14462 107.10319 -21.247437 709.57812 -521.4716 0 1243200 -521.47346 -521.47346 -52.805396 -60.215747 -47.326487 -50.873954 -521.47346 0 1243300 -521.47348 -521.47348 4.0761147 5.7637037 6.971738 -0.5070977 -521.47348 0 1243400 -521.47348 -521.47348 -0.052688409 -0.0038276365 -0.079858138 -0.074379452 -521.47348 0 1243500 -521.47348 -521.47348 -0.0011973081 -0.0012242697 -0.001197664 -0.0011699907 -521.47348 0 1243600 -521.47348 -521.47348 -1.2987239e-08 -1.4606194e-07 9.1369607e-08 1.5730618e-08 -521.47348 0 1243646 -521.47348 -521.47348 -2.7024704e-08 6.1618636e-09 -2.6653746e-08 -6.058223e-08 -521.47348 0 Loop time of 0.686056 on 1 procs for 495 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 = -521.471604212 -521.473481732 -521.473481732 Force two-norm initial, final = 0.566886 6.38969e-11 Force max component initial, final = 0.530026 4.52489e-11 Final line search alpha, max atom move = 1 4.52489e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56347 | 0.56347 | 0.56347 | 0.0 | 82.13 Neigh | 0.039532 | 0.039532 | 0.039532 | 0.0 | 5.76 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.03 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.06155 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1243646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243646 -521.45313 -521.45313 354.19594 244.92254 -26.109352 843.77464 -521.45313 0 1243700 -521.45533 -521.45533 34.984344 58.001641 9.2351219 37.716269 -521.45533 0 1243800 -521.45535 -521.45535 2.9958883 3.1775206 3.26804 2.5421043 -521.45535 0 1243900 -521.45535 -521.45535 0.11427805 -0.078263413 -0.23969835 0.66079593 -521.45535 0 1244000 -521.45535 -521.45535 0.01956926 -0.024488129 0.066530318 0.01666559 -521.45535 0 1244100 -521.45535 -521.45535 -2.2107827e-06 -7.5793062e-06 3.9580974e-06 -3.0111394e-06 -521.45535 0 1244200 -521.45535 -521.45535 -3.6592267e-07 1.0185363e-07 -5.1334043e-07 -6.8628121e-07 -521.45535 0 1244247 -521.45535 -521.45535 1.4242047e-07 1.7745863e-07 1.9613832e-07 5.3664462e-08 -521.45535 0 Loop time of 0.816829 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.453130732 -521.455354947 -521.455354947 Force two-norm initial, final = 0.686066 2.0185e-10 Force max component initial, final = 0.630346 1.46561e-10 Final line search alpha, max atom move = 1 1.46561e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66078 | 0.66078 | 0.66078 | 0.0 | 80.90 Neigh | 0.057964 | 0.057964 | 0.057964 | 0.0 | 7.10 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 3.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.07177 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244247 -521.42182 -521.42182 433.23266 304.08216 23.599985 972.01584 -521.42182 0 1244300 -521.42417 -521.42417 -89.571638 2.4959189 -121.97743 -149.2334 -521.42417 0 1244400 -521.42421 -521.42421 -0.81535701 -0.85255169 -0.87532856 -0.71819079 -521.42421 0 1244500 -521.42421 -521.42421 -0.52179831 -0.45393782 -0.14735484 -0.96410226 -521.42421 0 1244600 -521.42421 -521.42421 2.4398387 1.8989413 2.9511811 2.4693937 -521.42421 0 1244700 -521.42421 -521.42421 0.00057057481 0.00030192798 0.00082965924 0.00058013723 -521.42421 0 1244800 -521.42421 -521.42421 0.000208656 0.00021449341 0.00023291777 0.00017855682 -521.42421 0 1244900 -521.42421 -521.42421 1.4659569e-07 2.1327483e-07 8.78893e-07 -6.5238076e-07 -521.42421 0 1244995 -521.42421 -521.42421 -8.4496389e-11 -2.1948632e-10 7.5205729e-09 -7.5545758e-09 -521.42421 0 Loop time of 0.959583 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.421817781 -521.424208094 -521.424208094 Force two-norm initial, final = 0.78671 1.5921e-11 Force max component initial, final = 0.726258 5.64411e-12 Final line search alpha, max atom move = 1 5.64411e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80921 | 0.80921 | 0.80921 | 0.0 | 84.33 Neigh | 0.0342 | 0.0342 | 0.0342 | 0.0 | 3.56 Comm | 0.028047 | 0.028047 | 0.028047 | 0.0 | 2.92 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.09 Other | | 0.08711 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1244995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244995 -521.38219 -521.38219 517.72147 364.4942 117.26061 1071.4096 -521.38219 0 1245000 -521.38276 -521.38276 1127.8056 838.52599 300.68151 2244.2093 -521.38276 0 1245100 -521.38458 -521.38458 34.956844 28.650043 25.539453 50.681036 -521.38458 0 1245200 -521.38459 -521.38459 0.47071659 0.40889845 0.74281882 0.26043249 -521.38459 0 1245300 -521.38459 -521.38459 0.30339338 -0.14501253 0.5442313 0.51096137 -521.38459 0 1245400 -521.38459 -521.38459 -0.0002489484 -0.00010895972 -0.0017742102 0.0011363247 -521.38459 0 1245500 -521.38459 -521.38459 -1.1324435e-07 6.5624817e-07 -9.66948e-07 -2.9033205e-08 -521.38459 0 1245560 -521.38459 -521.38459 8.9358402e-07 1.0900554e-06 7.5546454e-07 8.352321e-07 -521.38459 0 Loop time of 0.752569 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.382190646 -521.384589003 -521.384589003 Force two-norm initial, final = 0.870895 1.17257e-09 Force max component initial, final = 0.800661 8.14736e-10 Final line search alpha, max atom move = 1 8.14736e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61356 | 0.61356 | 0.61356 | 0.0 | 81.53 Neigh | 0.049309 | 0.049309 | 0.049309 | 0.0 | 6.55 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 3.06 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.0658 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1245560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245560 -521.34049 -521.34049 571.63063 439.62082 223.09602 1052.1751 -521.34049 0 1245600 -521.3425 -521.3425 -6.021833 -5.5209318 -7.8986767 -4.6458904 -521.3425 0 1245700 -521.34256 -521.34256 -5.8570707 -6.2271907 -6.0104514 -5.33357 -521.34256 0 1245800 -521.34256 -521.34256 0.31451167 1.0115633 -1.6204723 1.5524439 -521.34256 0 1245900 -521.34256 -521.34256 -0.12892066 -0.16714459 0.30558059 -0.52519799 -521.34256 0 1246000 -521.34256 -521.34256 0.36587371 0.43790811 0.34931274 0.31040028 -521.34256 0 1246100 -521.34256 -521.34256 0.1867134 0.27533808 0.15669621 0.12810592 -521.34256 0 1246200 -521.34256 -521.34256 0.22298434 0.32402603 0.053914475 0.29101253 -521.34256 0 1246300 -521.34256 -521.34256 -0.026532527 -0.023516776 -0.03288513 -0.023195676 -521.34256 0 1246400 -521.34256 -521.34256 5.4593337e-06 1.3949178e-05 -3.2680575e-06 5.6968806e-06 -521.34256 0 1246464 -521.34256 -521.34256 2.3220013e-05 6.5358918e-06 3.2581432e-05 3.0542717e-05 -521.34256 0 Loop time of 1.1989 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 = -521.340490348 -521.342564971 -521.342564971 Force two-norm initial, final = 0.884359 3.37513e-08 Force max component initial, final = 0.786447 2.436e-08 Final line search alpha, max atom move = 1 2.436e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99864 | 0.99864 | 0.99864 | 0.0 | 83.30 Neigh | 0.055823 | 0.055823 | 0.055823 | 0.0 | 4.66 Comm | 0.035549 | 0.035549 | 0.035549 | 0.0 | 2.97 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.09 Other | | 0.1076 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 94 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 : 1246464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246464 -521.30183 -521.30183 517.35943 432.77939 265.14871 854.15019 -521.30183 0 1246500 -521.30306 -521.30306 -15.302539 -26.976136 -47.882962 28.951482 -521.30306 0 1246600 -521.30316 -521.30316 1.1346188 1.5231738 0.89712005 0.9835626 -521.30316 0 1246700 -521.30316 -521.30316 -0.011272262 -0.0082111782 -0.0092104762 -0.016395133 -521.30316 0 1246800 -521.30316 -521.30316 -0.0013648287 -0.0015052654 -0.0015365058 -0.0010527149 -521.30316 0 1246900 -521.30316 -521.30316 8.9063917e-09 8.2730031e-09 2.0308346e-08 -1.8621742e-09 -521.30316 0 1246933 -521.30316 -521.30316 7.6140797e-09 7.3283427e-10 2.0148589e-08 1.9608163e-09 -521.30316 0 Loop time of 0.605464 on 1 procs for 469 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 = -521.30182739 -521.303161107 -521.303161107 Force two-norm initial, final = 0.753909 1.78402e-11 Force max component initial, final = 0.638573 1.50669e-11 Final line search alpha, max atom move = 1 1.50669e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4915 | 0.4915 | 0.4915 | 0.0 | 81.18 Neigh | 0.042969 | 0.042969 | 0.042969 | 0.0 | 7.10 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 3.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.05194 | | | 8.58 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 = 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 : 1246933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246933 -521.26869 -521.26869 345.04035 289.33091 193.61212 552.17802 -521.26869 0 1247000 -521.26921 -521.26921 10.966346 37.081437 -27.794561 23.612163 -521.26921 0 1247100 -521.26923 -521.26923 -1.1259254 -0.17578933 -2.2923395 -0.90964726 -521.26923 0 1247200 -521.26923 -521.26923 -0.15863352 -0.10360083 -0.21380343 -0.15849629 -521.26923 0 1247300 -521.26923 -521.26923 -0.1029109 -0.087477156 -0.19185501 -0.029400531 -521.26923 0 1247400 -521.26923 -521.26923 0.00041042578 0.00010017816 4.646167e-05 0.0010846375 -521.26923 0 1247500 -521.26923 -521.26923 1.7665098e-05 1.7898166e-05 1.1329702e-05 2.3767426e-05 -521.26923 0 1247600 -521.26923 -521.26923 1.3397181e-08 -5.5365986e-08 -1.065328e-08 1.0621081e-07 -521.26923 0 1247650 -521.26923 -521.26923 7.5912207e-12 -1.3328362e-09 2.1721638e-09 -8.1655395e-10 -521.26923 0 Loop time of 0.92332 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.268693312 -521.269228127 -521.269228127 Force two-norm initial, final = 0.494273 5.91521e-12 Force max component initial, final = 0.412896 1.6245e-12 Final line search alpha, max atom move = 1 1.6245e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77535 | 0.77535 | 0.77535 | 0.0 | 83.97 Neigh | 0.037213 | 0.037213 | 0.037213 | 0.0 | 4.03 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 2.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.08256 | | | 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: 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 = 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 : 1247650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247650 -521.24225 -521.24225 142.92842 91.75619 41.460929 295.56813 -521.24225 0 1247700 -521.24234 -521.24234 -6.6387835 -5.9694056 -8.9752662 -4.9716785 -521.24234 0 1247800 -521.24235 -521.24235 1.8440605 -1.6002226 3.821821 3.3105831 -521.24235 0 1247900 -521.24235 -521.24235 2.0315253 5.0419336 1.4369241 -0.38428192 -521.24235 0 1248000 -521.24235 -521.24235 0.90076804 0.31189134 1.7462205 0.64419228 -521.24235 0 1248100 -521.24235 -521.24235 0.22096147 0.73149036 -0.213281 0.14467504 -521.24235 0 1248200 -521.24235 -521.24235 0.32597168 0.46854746 0.1099026 0.39946498 -521.24235 0 1248300 -521.24235 -521.24235 0.031979409 0.033903497 0.04345824 0.01857649 -521.24235 0 1248316 -521.24235 -521.24235 0.11573048 0.14880618 0.18875659 0.0096286596 -521.24235 0 Loop time of 0.831095 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.242245522 -521.24234801 -521.24234801 Force two-norm initial, final = 0.235345 0.000189134 Force max component initial, final = 0.221042 0.000141174 Final line search alpha, max atom move = 1 0.000141174 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71326 | 0.71326 | 0.71326 | 0.0 | 85.82 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.17 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.09 Other | | 0.07514 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1248316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248316 -521.22404 -521.22404 18.007075 -17.102921 -100.39814 171.52229 -521.22404 0 1248400 -521.2241 -521.2241 1.287007 2.1114262 1.1434223 0.60617246 -521.2241 0 1248500 -521.2241 -521.2241 -1.4946193 -1.5801646 -0.96710244 -1.936591 -521.2241 0 1248600 -521.2241 -521.2241 0.23805941 -0.11643132 0.6168572 0.21375236 -521.2241 0 1248660 -521.2241 -521.2241 0.13046911 -0.037304297 0.4297147 -0.0010030651 -521.2241 0 Loop time of 0.422733 on 1 procs for 344 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 = -521.224042784 -521.224103711 -521.224103711 Force two-norm initial, final = 0.153511 0.000345364 Force max component initial, final = 0.128281 0.000321396 Final line search alpha, max atom move = 1 0.000321396 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36125 | 0.36125 | 0.36125 | 0.0 | 85.46 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 2.57 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 2.87 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.09 Other | | 0.03806 | | | 9.00 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 = 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 : 1248660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248660 -521.21552 -521.21552 4.8870638 22.297627 -154.07517 146.43873 -521.21552 0 1248700 -521.2157 -521.2157 -0.87407864 0.23136378 0.10756065 -2.9611603 -521.2157 0 1248800 -521.2157 -521.2157 -0.01766178 -0.062182646 -0.20618407 0.21538138 -521.2157 0 1248849 -521.2157 -521.2157 0.046514089 0.040281934 0.068308128 0.030952204 -521.2157 0 Loop time of 0.249184 on 1 procs for 189 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 = -521.215516283 -521.21570296 -521.21570296 Force two-norm initial, final = 0.173035 6.44352e-05 Force max component initial, final = 0.115233 5.10895e-05 Final line search alpha, max atom move = 1 5.10895e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21266 | 0.21266 | 0.21266 | 0.0 | 85.34 Neigh | 0.0061843 | 0.0061843 | 0.0061843 | 0.0 | 2.48 Comm | 0.0071394 | 0.0071394 | 0.0071394 | 0.0 | 2.87 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.09 Other | | 0.02293 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1248849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248849 -521.21625 -521.21625 43.736822 127.96235 -107.20036 110.44847 -521.21625 0 1248900 -521.21659 -521.21659 -2.4635868 -2.7390984 -2.355468 -2.2961939 -521.21659 0 1249000 -521.21659 -521.21659 -0.76761096 -1.208271 -0.57447979 -0.5200821 -521.21659 0 1249100 -521.21659 -521.21659 -0.93967136 -0.45349242 -1.0116015 -1.3539201 -521.21659 0 1249200 -521.21659 -521.21659 -0.58042038 -0.78516457 -0.31637205 -0.63972453 -521.21659 0 1249300 -521.21659 -521.21659 -0.31683982 -0.21481084 -0.73817305 0.0024644282 -521.21659 0 1249400 -521.21659 -521.21659 -0.038894063 -0.080281506 -0.025619694 -0.010780989 -521.21659 0 1249500 -521.21659 -521.21659 -0.057438651 -0.039569391 -0.015967238 -0.11677932 -521.21659 0 1249600 -521.21659 -521.21659 0.0044328436 0.045919446 0.021941781 -0.054562696 -521.21659 0 1249700 -521.21659 -521.21659 -1.4230475e-05 -1.0535277e-05 -1.5986413e-05 -1.6169734e-05 -521.21659 0 1249784 -521.21659 -521.21659 1.2653843e-08 4.3121938e-08 1.4691078e-08 -1.9851486e-08 -521.21659 0 Loop time of 1.18697 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.216248273 -521.216594666 -521.216594666 Force two-norm initial, final = 0.173708 7.5568e-11 Force max component initial, final = 0.0957011 3.22488e-11 Final line search alpha, max atom move = 1 3.22488e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 87.06 Neigh | 0.0087473 | 0.0087473 | 0.0087473 | 0.0 | 0.74 Comm | 0.033087 | 0.033087 | 0.033087 | 0.0 | 2.79 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.1105 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1249784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249784 -521.2235 -521.2235 39.819095 154.70498 -15.726366 -19.521329 -521.2235 0 1249800 -521.22406 -521.22406 54.722169 15.329324 136.16489 12.672296 -521.22406 0 1249900 -521.2241 -521.2241 -9.474359 -3.0291237 -21.213493 -4.1804599 -521.2241 0 1250000 -521.2241 -521.2241 -5.365117 -6.7805876 -0.3678521 -8.9469112 -521.2241 0 1250100 -521.2241 -521.2241 -4.5105584 -8.3159006 -0.70166771 -4.5141067 -521.2241 0 1250200 -521.2241 -521.2241 -0.52323035 -0.10884294 -1.5095742 0.048726139 -521.2241 0 1250300 -521.2241 -521.2241 -1.217586 -0.74492383 -2.2393803 -0.66845395 -521.2241 0 1250400 -521.2241 -521.2241 -0.30450239 -0.11912745 -0.61652919 -0.17785054 -521.2241 0 1250500 -521.2241 -521.2241 -0.034840057 0.21996381 -0.42734494 0.10286097 -521.2241 0 1250548 -521.2241 -521.2241 0.010772428 -0.032608043 -0.020298495 0.085223822 -521.2241 0 Loop time of 0.988937 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223500255 -521.224104609 -521.224104609 Force two-norm initial, final = 0.158557 0.000114209 Force max component initial, final = 0.115699 6.37371e-05 Final line search alpha, max atom move = 1 6.37371e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83368 | 0.83368 | 0.83368 | 0.0 | 84.30 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 3.76 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.90 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08841 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1250548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250548 -521.23355 -521.23355 -36.854373 63.667669 55.322473 -229.55326 -521.23355 0 1250600 -521.23459 -521.23459 -137.78537 -185.9172 -76.708339 -150.73056 -521.23459 0 1250700 -521.23463 -521.23463 -0.93156643 -0.27540805 0.55161356 -3.0709048 -521.23463 0 1250800 -521.23463 -521.23463 -0.3946078 -0.39297434 -0.40444521 -0.38640385 -521.23463 0 1250900 -521.23463 -521.23463 0.00032913992 -6.4654381e-06 0.00082334786 0.00017053733 -521.23463 0 1251000 -521.23463 -521.23463 -1.0966766e-08 5.3559794e-08 4.1038938e-07 -4.9684947e-07 -521.23463 0 1251020 -521.23463 -521.23463 2.4687919e-07 2.4569475e-07 2.7544502e-07 2.1949779e-07 -521.23463 0 Loop time of 0.634415 on 1 procs for 472 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 = -521.233554247 -521.234626967 -521.234626967 Force two-norm initial, final = 0.222024 3.9017e-10 Force max component initial, final = 0.171666 2.05956e-10 Final line search alpha, max atom move = 1 2.05956e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52798 | 0.52798 | 0.52798 | 0.0 | 83.22 Neigh | 0.030438 | 0.030438 | 0.030438 | 0.0 | 4.80 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.05645 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 : 1251020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251020 -521.24376 -521.24376 -117.18119 -18.68975 94.925696 -427.77952 -521.24376 0 1251100 -521.24535 -521.24535 -1.4841232 -1.5062123 -4.9892614 2.043104 -521.24535 0 1251200 -521.24535 -521.24535 1.1983366 1.2492897 1.3407238 1.0049963 -521.24535 0 1251300 -521.24535 -521.24535 0.1563341 0.15609326 0.15881836 0.15409067 -521.24535 0 1251400 -521.24535 -521.24535 -8.6512514e-07 -6.6700876e-07 -8.9905027e-07 -1.0293164e-06 -521.24535 0 1251484 -521.24535 -521.24535 2.0972784e-08 1.4638698e-08 2.9788334e-08 1.849132e-08 -521.24535 0 Loop time of 0.642314 on 1 procs for 464 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 = -521.243755641 -521.245352025 -521.245352025 Force two-norm initial, final = 0.35636 2.97885e-11 Force max component initial, final = 0.319868 2.22689e-11 Final line search alpha, max atom move = 1 2.22689e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.519 | 0.519 | 0.519 | 0.0 | 80.80 Neigh | 0.047808 | 0.047808 | 0.047808 | 0.0 | 7.44 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.05535 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1251484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251484 -521.25313 -521.25313 -131.55277 22.812287 107.82127 -525.29186 -521.25313 0 1251500 -521.25453 -521.25453 127.2481 -34.357599 185.58299 230.5189 -521.25453 0 1251600 -521.25489 -521.25489 12.203009 19.37667 3.6395014 13.592857 -521.25489 0 1251700 -521.25489 -521.25489 0.10396074 0.12343172 0.21839252 -0.02994202 -521.25489 0 1251800 -521.25489 -521.25489 0.19677894 0.17356455 0.42468573 -0.0079134426 -521.25489 0 1251864 -521.25489 -521.25489 -0.002219084 -0.0046513973 -0.011369192 0.009363337 -521.25489 0 Loop time of 0.523112 on 1 procs for 380 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 = -521.253125623 -521.254890184 -521.254890184 Force two-norm initial, final = 0.424583 1.21281e-05 Force max component initial, final = 0.392715 8.49768e-06 Final line search alpha, max atom move = 1 8.49768e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42016 | 0.42016 | 0.42016 | 0.0 | 80.32 Neigh | 0.04146 | 0.04146 | 0.04146 | 0.0 | 7.93 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 3.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04488 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1251864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251864 -521.26127 -521.26127 -70.962825 174.76481 96.191241 -483.84452 -521.26127 0 1251900 -521.26252 -521.26252 54.038769 83.280612 -5.3042422 84.139936 -521.26252 0 1252000 -521.26263 -521.26263 2.9931149 3.323208 2.5572957 3.098841 -521.26263 0 1252100 -521.26263 -521.26263 0.22813534 1.0076596 0.94315206 -1.2664056 -521.26263 0 1252200 -521.26263 -521.26263 0.03630013 -0.031694956 0.10140198 0.039193362 -521.26263 0 1252300 -521.26263 -521.26263 2.1398137e-05 2.1876599e-05 2.0325112e-05 2.1992701e-05 -521.26263 0 1252400 -521.26263 -521.26263 -4.2833358e-08 -2.7653474e-08 1.4643591e-08 -1.1549019e-07 -521.26263 0 1252404 -521.26263 -521.26263 -5.7707396e-09 -2.8254578e-09 4.9430722e-09 -1.9429833e-08 -521.26263 0 Loop time of 0.710018 on 1 procs for 540 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 = -521.261270224 -521.262631645 -521.262631645 Force two-norm initial, final = 0.409018 2.63646e-11 Force max component initial, final = 0.36166 1.4525e-11 Final line search alpha, max atom move = 1 1.4525e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59232 | 0.59232 | 0.59232 | 0.0 | 83.42 Neigh | 0.033586 | 0.033586 | 0.033586 | 0.0 | 4.73 Comm | 0.020779 | 0.020779 | 0.020779 | 0.0 | 2.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.0626 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1252404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252404 -521.26761 -521.26761 9.6488762 319.28871 64.591655 -354.93374 -521.26761 0 1252500 -521.26829 -521.26829 -2.8661499 -5.7279841 -4.681556 1.8110903 -521.26829 0 1252600 -521.2683 -521.2683 0.17086477 0.54766294 -0.14120181 0.10613316 -521.2683 0 1252700 -521.2683 -521.2683 -0.075170691 0.050717261 -0.22989568 -0.046333659 -521.2683 0 1252800 -521.2683 -521.2683 -0.0024125921 -0.0010873511 -0.0034244571 -0.0027259681 -521.2683 0 1252900 -521.2683 -521.2683 -1.4919183e-07 -8.8377198e-08 -9.2017752e-08 -2.6718053e-07 -521.2683 0 1253000 -521.2683 -521.2683 -2.6749391e-07 -1.7819285e-07 -3.6362482e-07 -2.6066406e-07 -521.2683 0 1253002 -521.2683 -521.2683 2.0861534e-08 8.5677097e-09 3.152548e-08 2.2491411e-08 -521.2683 0 Loop time of 0.827759 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267609577 -521.26829598 -521.26829598 Force two-norm initial, final = 0.36954 3.64113e-11 Force max component initial, final = 0.265261 2.35583e-11 Final line search alpha, max atom move = 1 2.35583e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65838 | 0.65838 | 0.65838 | 0.0 | 79.54 Neigh | 0.072996 | 0.072996 | 0.072996 | 0.0 | 8.82 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 3.12 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.06969 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 118 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 : 1253002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253002 -521.27251 -521.27251 50.152514 340.53698 23.509301 -213.58874 -521.27251 0 1253100 -521.27269 -521.27269 0.94222109 2.9469578 -1.0365801 0.91628559 -521.27269 0 1253200 -521.27269 -521.27269 1.9796237 3.6056932 2.5576126 -0.22443469 -521.27269 0 1253300 -521.27269 -521.27269 0.84363614 1.5851263 1.2912903 -0.34550817 -521.27269 0 1253400 -521.27269 -521.27269 -0.25391111 -0.54117884 -0.10117568 -0.11937881 -521.27269 0 1253500 -521.27269 -521.27269 -0.66930144 -0.93196195 -0.25036024 -0.82558215 -521.27269 0 1253600 -521.27269 -521.27269 -0.47748476 -0.43830779 -0.28045481 -0.71369169 -521.27269 0 1253700 -521.27269 -521.27269 -0.57782498 -0.91205238 -0.28031985 -0.54110272 -521.27269 0 1253800 -521.27269 -521.27269 0.0032398636 0.028184729 -0.02790273 0.0094375926 -521.27269 0 1253900 -521.27269 -521.27269 -0.03795218 -0.038547247 -0.025457877 -0.049851416 -521.27269 0 1254000 -521.27269 -521.27269 0.0034609437 0.0036337433 0.0034908147 0.0032582732 -521.27269 0 1254100 -521.27269 -521.27269 -7.2277007e-06 -0.00026253237 0.00019927119 4.1578075e-05 -521.27269 0 1254200 -521.27269 -521.27269 1.8447116e-08 6.239937e-08 -5.5317937e-09 -1.5262279e-09 -521.27269 0 1254227 -521.27269 -521.27269 -3.9692925e-08 -6.2946902e-08 -1.8201054e-08 -3.7930819e-08 -521.27269 0 Loop time of 1.59352 on 1 procs for 1225 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 = -521.272514732 -521.272685579 -521.272685579 Force two-norm initial, final = 0.303153 6.347e-11 Force max component initial, final = 0.254477 4.70322e-11 Final line search alpha, max atom move = 1 4.70322e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3706 | 1.3706 | 1.3706 | 0.0 | 86.01 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 1.89 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 2.82 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.09 Other | | 0.1461 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1254227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254227 -521.27816 -521.27816 16.149631 136.93804 -4.6222061 -83.866938 -521.27816 0 1254300 -521.2782 -521.2782 -0.17497284 -0.0069831317 0.51146159 -1.029397 -521.2782 0 1254400 -521.2782 -521.2782 -0.0043889207 -0.0035280634 -0.0085394829 -0.0010992159 -521.2782 0 1254432 -521.2782 -521.2782 -0.004339822 -0.0069239467 0.0010797626 -0.007175282 -521.2782 0 Loop time of 0.262934 on 1 procs for 205 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 = -521.278164159 -521.278196835 -521.278196835 Force two-norm initial, final = 0.122651 7.62218e-06 Force max component initial, final = 0.102328 5.362e-06 Final line search alpha, max atom move = 1 5.362e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22685 | 0.22685 | 0.22685 | 0.0 | 86.28 Neigh | 0.0046368 | 0.0046368 | 0.0046368 | 0.0 | 1.76 Comm | 0.0073955 | 0.0073955 | 0.0073955 | 0.0 | 2.81 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.09 Other | | 0.02378 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 : 1254432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254432 -521.28607 -521.28607 -45.111936 -210.50596 -1.8048032 76.974959 -521.28607 0 1254500 -521.28638 -521.28638 -6.2031018 1.5301556 -1.2626846 -18.876776 -521.28638 0 1254600 -521.28638 -521.28638 1.0320944 0.64878827 1.7446564 0.70283863 -521.28638 0 1254700 -521.28638 -521.28638 0.77542138 -0.39868347 1.6809068 1.0440408 -521.28638 0 1254800 -521.28638 -521.28638 -0.17757191 -2.6558196 1.7183955 0.40470842 -521.28638 0 1254900 -521.28638 -521.28638 -0.092008941 -0.074627058 -0.13322934 -0.068170422 -521.28638 0 1255000 -521.28638 -521.28638 0.0018411282 0.033503705 -0.018409867 -0.0095704539 -521.28638 0 1255100 -521.28638 -521.28638 0.0017915985 0.0019831164 0.0015463859 0.0018452931 -521.28638 0 1255200 -521.28638 -521.28638 5.3596504e-06 5.7498927e-06 5.1963887e-06 5.1326699e-06 -521.28638 0 1255250 -521.28638 -521.28638 -1.3096516e-09 -9.3240113e-08 7.2675923e-08 1.6635235e-08 -521.28638 0 Loop time of 1.05147 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.286069955 -521.286379913 -521.286379913 Force two-norm initial, final = 0.183147 8.98501e-11 Force max component initial, final = 0.157303 6.96812e-11 Final line search alpha, max atom move = 1 6.96812e-11 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90717 | 0.90717 | 0.90717 | 0.0 | 86.28 Neigh | 0.017587 | 0.017587 | 0.017587 | 0.0 | 1.67 Comm | 0.029546 | 0.029546 | 0.029546 | 0.0 | 2.81 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.09 Other | | 0.09597 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1255250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255250 -521.29434 -521.29434 -4.3685846 -376.41899 30.985901 332.32733 -521.29434 0 1255300 -521.29542 -521.29542 -4.5101299 -4.67822 -5.0045582 -3.8476116 -521.29542 0 1255400 -521.29545 -521.29545 -0.075190578 -0.28909557 -0.34500543 0.40852926 -521.29545 0 1255500 -521.29545 -521.29545 -0.046173149 -0.042286763 -0.0981637 0.0019310161 -521.29545 0 1255600 -521.29545 -521.29545 1.5768676e-05 -7.5120099e-05 2.9359894e-05 9.3066233e-05 -521.29545 0 1255688 -521.29545 -521.29545 2.8083468e-07 2.0539827e-07 4.3446174e-07 2.0264403e-07 -521.29545 0 Loop time of 0.606343 on 1 procs for 438 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 = -521.294343201 -521.29544657 -521.29544657 Force two-norm initial, final = 0.398879 3.9389e-10 Force max component initial, final = 0.281292 3.24682e-10 Final line search alpha, max atom move = 1 3.24682e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50101 | 0.50101 | 0.50101 | 0.0 | 82.63 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 5.37 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 3.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.05371 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255688 -521.29848 -521.29848 160.44787 -227.89079 67.159347 642.07505 -521.29848 0 1255700 -521.30054 -521.30054 -404.26513 -467.27415 -233.54231 -511.97893 -521.30054 0 1255800 -521.30084 -521.30084 -1.4524244 -0.86062578 -1.797081 -1.6995663 -521.30084 0 1255900 -521.30085 -521.30085 4.9128953 5.373675 5.4002395 3.9647714 -521.30085 0 1256000 -521.30085 -521.30085 -0.24405948 -0.24333179 -0.24510982 -0.24373682 -521.30085 0 1256100 -521.30085 -521.30085 -0.070288365 -0.058054173 -0.11065489 -0.042156035 -521.30085 0 1256200 -521.30085 -521.30085 -0.036273808 -0.11685197 -0.073250432 0.08128098 -521.30085 0 1256300 -521.30085 -521.30085 -0.019690361 -0.039854907 -0.027130047 0.0079138689 -521.30085 0 1256400 -521.30085 -521.30085 0.0053560712 0.0041022578 0.014831177 -0.002865221 -521.30085 0 1256500 -521.30085 -521.30085 -5.443144e-07 2.0350396e-06 -2.6011168e-06 -1.066866e-06 -521.30085 0 1256594 -521.30085 -521.30085 -5.8275854e-09 -3.3325205e-09 -5.8480449e-09 -8.3021906e-09 -521.30085 0 Loop time of 1.18818 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.298479519 -521.300851241 -521.300851241 Force two-norm initial, final = 0.54781 1.042e-11 Force max component initial, final = 0.479852 6.20394e-12 Final line search alpha, max atom move = 1 6.20394e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98775 | 0.98775 | 0.98775 | 0.0 | 83.13 Neigh | 0.05959 | 0.05959 | 0.05959 | 0.0 | 5.02 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 2.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.09 Other | | 0.1041 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1256594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256594 -521.29527 -521.29527 314.06178 -7.9719935 78.578344 871.57898 -521.29527 0 1256600 -521.29764 -521.29764 -1527.419 -2080.2001 -1965.366 -536.69081 -521.29764 0 1256700 -521.2988 -521.2988 -3.0349504 -4.602223 -13.782588 9.2799599 -521.2988 0 1256800 -521.29881 -521.29881 0.83270802 3.6511345 1.1910823 -2.3440927 -521.29881 0 1256900 -521.29881 -521.29881 0.28800335 0.56047515 -0.46727924 0.77081413 -521.29881 0 1256988 -521.29881 -521.29881 0.055639069 0.055571044 0.055925297 0.055420864 -521.29881 0 Loop time of 0.56237 on 1 procs for 394 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 = -521.295272122 -521.298805174 -521.298805174 Force two-norm initial, final = 0.697528 8.3304e-05 Force max component initial, final = 0.651466 4.18101e-05 Final line search alpha, max atom move = 1 4.18101e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44236 | 0.44236 | 0.44236 | 0.0 | 78.66 Neigh | 0.054204 | 0.054204 | 0.054204 | 0.0 | 9.64 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 3.15 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.04749 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1256988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256988 -521.28491 -521.28491 325.71236 -0.80515595 54.579297 923.36294 -521.28491 0 1257000 -521.28829 -521.28829 -294.80212 -337.32588 -119.25312 -427.82736 -521.28829 0 1257100 -521.28874 -521.28874 4.2783678 6.7337246 5.0916882 1.0096906 -521.28874 0 1257200 -521.28875 -521.28875 -1.1836184 -1.4953724 -0.25092234 -1.8045606 -521.28875 0 1257300 -521.28875 -521.28875 -0.053582445 -0.022247515 -0.0081723909 -0.13032743 -521.28875 0 1257400 -521.28875 -521.28875 -0.010787599 -0.085964578 0.066835462 -0.01323368 -521.28875 0 1257500 -521.28875 -521.28875 -2.3643831e-08 1.626694e-07 -1.046549e-07 -1.28946e-07 -521.28875 0 1257549 -521.28875 -521.28875 -4.8500372e-08 1.1538691e-07 -2.2674435e-07 -3.4143671e-08 -521.28875 0 Loop time of 0.766993 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.284911003 -521.288749511 -521.288749511 Force two-norm initial, final = 0.737667 1.92887e-10 Force max component initial, final = 0.690307 1.6955e-10 Final line search alpha, max atom move = 1 1.6955e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61949 | 0.61949 | 0.61949 | 0.0 | 80.77 Neigh | 0.056874 | 0.056874 | 0.056874 | 0.0 | 7.42 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 3.07 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06631 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1257549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257549 -521.26892 -521.26892 210.83287 -182.17304 9.5750404 805.09659 -521.26892 0 1257600 -521.27215 -521.27215 -13.289958 -10.315968 -15.689354 -13.864552 -521.27215 0 1257700 -521.2722 -521.2722 -0.39984269 -1.0550918 -0.33207127 0.18763504 -521.2722 0 1257800 -521.2722 -521.2722 0.052842799 -0.10501349 -0.040922379 0.30446427 -521.2722 0 1257900 -521.2722 -521.2722 0.05696375 0.069935738 0.036864556 0.064090956 -521.2722 0 1257960 -521.2722 -521.2722 2.6874682e-05 0.0003301867 -0.00033370672 8.4144061e-05 -521.2722 0 Loop time of 0.585872 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 = -521.268923368 -521.272200553 -521.272200553 Force two-norm initial, final = 0.663487 4.04901e-07 Force max component initial, final = 0.602011 2.49569e-07 Final line search alpha, max atom move = 1 2.49569e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45646 | 0.45646 | 0.45646 | 0.0 | 77.91 Neigh | 0.061075 | 0.061075 | 0.061075 | 0.0 | 10.42 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 3.19 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.04908 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1257960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257960 -521.24845 -521.24845 79.370511 -337.1602 -30.438443 605.71017 -521.24845 0 1258000 -521.25084 -521.25084 70.170195 87.496046 98.853834 24.160706 -521.25084 0 1258100 -521.25089 -521.25089 -0.24064046 -0.165161 -0.22244004 -0.33432035 -521.25089 0 1258200 -521.25089 -521.25089 -0.010475436 0.003281923 -0.013280522 -0.021427709 -521.25089 0 1258300 -521.25089 -521.25089 -3.4016643e-05 -8.5988165e-05 5.9954616e-06 -2.2057225e-05 -521.25089 0 1258400 -521.25089 -521.25089 2.9025907e-08 1.5599642e-07 -4.3027287e-08 -2.5891416e-08 -521.25089 0 1258425 -521.25089 -521.25089 1.0704018e-07 1.2412865e-07 1.3192261e-07 6.5069272e-08 -521.25089 0 Loop time of 0.639372 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.2484531 -521.250889657 -521.250889657 Force two-norm initial, final = 0.562624 1.53597e-10 Force max component initial, final = 0.452992 9.86704e-11 Final line search alpha, max atom move = 1 9.86704e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52653 | 0.52653 | 0.52653 | 0.0 | 82.35 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 5.57 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05709 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1258425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258425 -521.22367 -521.22367 19.283926 -337.97153 -43.358076 439.18139 -521.22367 0 1258500 -521.22544 -521.22544 -13.127653 -4.3357713 -34.857288 -0.18989867 -521.22544 0 1258600 -521.22544 -521.22544 0.2895657 0.18242313 1.2537251 -0.56745115 -521.22544 0 1258700 -521.22544 -521.22544 0.13219821 0.41021751 0.11242832 -0.12605121 -521.22544 0 1258800 -521.22544 -521.22544 0.063128133 0.041316337 0.10660908 0.041458987 -521.22544 0 1258900 -521.22544 -521.22544 -2.9900319e-05 -9.060177e-05 0.00031517002 -0.00031426921 -521.22544 0 1259000 -521.22544 -521.22544 6.0801003e-06 5.8680529e-06 6.6594715e-06 5.7127764e-06 -521.22544 0 1259100 -521.22544 -521.22544 -1.3579762e-07 -1.6032842e-07 -1.0419973e-07 -1.4286472e-07 -521.22544 0 1259200 -521.22544 -521.22544 -9.1378904e-09 -3.814273e-08 2.4708561e-08 -1.3979502e-08 -521.22544 0 1259271 -521.22544 -521.22544 2.4520654e-09 1.2088232e-08 -8.5877112e-09 3.8556749e-09 -521.22544 0 Loop time of 1.09254 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.223674849 -521.22544128 -521.22544128 Force two-norm initial, final = 0.45783 1.22805e-11 Force max component initial, final = 0.328486 9.04304e-12 Final line search alpha, max atom move = 1 9.04304e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94754 | 0.94754 | 0.94754 | 0.0 | 86.73 Neigh | 0.011136 | 0.011136 | 0.011136 | 0.0 | 1.02 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 2.80 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.09 Other | | 0.1021 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1259271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259271 -521.1945 -521.1945 21.87496 -259.3978 -43.449582 368.47226 -521.1945 0 1259300 -521.19575 -521.19575 17.36325 -30.1344 71.509674 10.714474 -521.19575 0 1259400 -521.1958 -521.1958 -3.6614672 -2.0825521 -3.3313464 -5.570503 -521.1958 0 1259500 -521.1958 -521.1958 -0.3712676 -0.36205555 -0.58697366 -0.1647736 -521.1958 0 1259600 -521.1958 -521.1958 -0.033086188 0.26697872 -0.0043069481 -0.36193034 -521.1958 0 1259700 -521.1958 -521.1958 0.001328665 0.0082154316 -0.0043128301 8.3393537e-05 -521.1958 0 1259800 -521.1958 -521.1958 0.0059850591 0.011006054 0.0021502906 0.0047988324 -521.1958 0 1259900 -521.1958 -521.1958 0.021045944 0.010227508 0.027801107 0.025109216 -521.1958 0 1260000 -521.1958 -521.1958 -3.0471713e-05 -0.00096454055 0.0010518631 -0.00017873769 -521.1958 0 1260100 -521.1958 -521.1958 6.359815e-07 -1.8911891e-07 1.0751824e-06 1.021881e-06 -521.1958 0 1260160 -521.1958 -521.1958 -1.0739458e-08 -4.3783738e-08 1.1684789e-08 -1.1942515e-10 -521.1958 0 Loop time of 1.13878 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.194500105 -521.1957998 -521.1957998 Force two-norm initial, final = 0.37725 3.42152e-11 Force max component initial, final = 0.275621 3.27555e-11 Final line search alpha, max atom move = 1 3.27555e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98244 | 0.98244 | 0.98244 | 0.0 | 86.27 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 1.53 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 2.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.10 Other | | 0.1054 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1260160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260160 -521.16217 -521.16217 41.881664 -212.99313 -53.184837 391.82296 -521.16217 0 1260200 -521.16308 -521.16308 -0.87480288 0.82281974 -3.6266748 0.17944642 -521.16308 0 1260300 -521.16311 -521.16311 -6.4961015 -7.289423 -8.159004 -4.0398775 -521.16311 0 1260400 -521.16311 -521.16311 -2.0322408 -1.4480663 -1.8346829 -2.8139732 -521.16311 0 1260500 -521.16311 -521.16311 -0.83692963 -0.40353851 -0.93205463 -1.1751958 -521.16311 0 1260600 -521.16311 -521.16311 0.35943118 0.05523364 0.40014871 0.62291118 -521.16311 0 1260700 -521.16311 -521.16311 0.11600096 0.14894045 0.13496868 0.064093763 -521.16311 0 1260725 -521.16311 -521.16311 -0.033458016 0.046503321 -0.031535566 -0.1153418 -521.16311 0 Loop time of 0.729809 on 1 procs for 565 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 = -521.162168137 -521.163109524 -521.163109524 Force two-norm initial, final = 0.362621 0.000105259 Force max component initial, final = 0.293109 8.62775e-05 Final line search alpha, max atom move = 1 8.62775e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61853 | 0.61853 | 0.61853 | 0.0 | 84.75 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.25 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.88 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.06567 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1260725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260725 -521.12996 -521.12996 75.747587 -179.08954 -64.525769 470.85807 -521.12996 0 1260800 -521.13063 -521.13063 -4.1540127 -1.6911473 -3.3384995 -7.4323912 -521.13063 0 1260900 -521.13064 -521.13064 1.4756295 1.6122812 -0.9241509 3.7387582 -521.13064 0 1261000 -521.13064 -521.13064 0.35423605 0.665233 0.50660348 -0.10912832 -521.13064 0 1261100 -521.13064 -521.13064 0.094039643 0.093132024 0.10005021 0.088936697 -521.13064 0 1261200 -521.13064 -521.13064 9.481176e-05 0.0077290137 -0.004974873 -0.0024697054 -521.13064 0 1261300 -521.13064 -521.13064 0.0018843339 0.0004583007 0.0037552828 0.0014394182 -521.13064 0 1261385 -521.13064 -521.13064 4.920998e-05 0.00026924707 -0.0002572128 0.00013559567 -521.13064 0 Loop time of 0.865546 on 1 procs for 660 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 = -521.129963385 -521.130642469 -521.130642469 Force two-norm initial, final = 0.394011 7.44286e-07 Force max component initial, final = 0.352258 2.01455e-07 Final line search alpha, max atom move = 1 2.01455e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 84.54 Neigh | 0.029413 | 0.029413 | 0.029413 | 0.0 | 3.40 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 2.90 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.07834 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1261385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261385 -521.10272 -521.10272 155.25601 -51.025501 -48.499734 565.29326 -521.10272 0 1261400 -521.10315 -521.10315 -8.0750128 -14.350803 -37.665118 27.790883 -521.10315 0 1261500 -521.10325 -521.10325 2.4377335 1.4328114 6.1275568 -0.24716791 -521.10325 0 1261600 -521.10326 -521.10326 -4.5628373 -6.2101661 -7.3785563 -0.099789389 -521.10326 0 1261700 -521.10326 -521.10326 0.0093141216 -0.047048394 0.015211033 0.059779726 -521.10326 0 1261800 -521.10326 -521.10326 -3.7269689e-07 -1.0155939e-07 -6.8687665e-07 -3.2965463e-07 -521.10326 0 1261839 -521.10326 -521.10326 -6.0879773e-08 -6.0818993e-08 -6.3221287e-08 -5.8599039e-08 -521.10326 0 Loop time of 0.619604 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.102722613 -521.103258157 -521.103258157 Force two-norm initial, final = 0.433284 8.37185e-11 Force max component initial, final = 0.422939 4.73073e-11 Final line search alpha, max atom move = 1 4.73073e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49751 | 0.49751 | 0.49751 | 0.0 | 80.30 Neigh | 0.049006 | 0.049006 | 0.049006 | 0.0 | 7.91 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 3.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.08 Other | | 0.05339 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1261839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261839 -521.08556 -521.08556 294.77855 231.86408 9.903875 642.5677 -521.08556 0 1261900 -521.08602 -521.08602 -66.83584 -76.294767 -50.942228 -73.270526 -521.08602 0 1262000 -521.08605 -521.08605 2.1706333 2.0170063 2.0327771 2.4621165 -521.08605 0 1262100 -521.08605 -521.08605 -0.016378653 -0.049698697 -0.076456804 0.077019542 -521.08605 0 1262200 -521.08605 -521.08605 -0.061817949 -0.059223146 -0.063642696 -0.062588006 -521.08605 0 1262260 -521.08605 -521.08605 0.0054893958 0.0070868904 0.0026123716 0.0067689254 -521.08605 0 Loop time of 0.565483 on 1 procs for 421 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 = -521.085562062 -521.086047507 -521.086047507 Force two-norm initial, final = 0.515041 7.75787e-06 Force max component initial, final = 0.480798 5.30321e-06 Final line search alpha, max atom move = 1 5.30321e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46232 | 0.46232 | 0.46232 | 0.0 | 81.76 Neigh | 0.03584 | 0.03584 | 0.03584 | 0.0 | 6.34 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.06 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.04944 | | | 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: 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 = 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 : 1262260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262260 -521.08175 -521.08175 416.1952 544.49079 71.505876 632.58893 -521.08175 0 1262300 -521.0821 -521.0821 18.966483 36.07851 30.462391 -9.6414517 -521.0821 0 1262400 -521.08215 -521.08215 0.55324102 0.81249805 1.3344099 -0.48718491 -521.08215 0 1262500 -521.08215 -521.08215 -0.13870722 -0.2975711 -0.13787089 0.019320328 -521.08215 0 1262600 -521.08215 -521.08215 -0.25572759 -0.040664392 -0.3404758 -0.38604257 -521.08215 0 1262683 -521.08215 -521.08215 -0.15784098 -0.15261743 -0.10216175 -0.21874375 -521.08215 0 Loop time of 0.583926 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.081748621 -521.08214629 -521.08214629 Force two-norm initial, final = 0.629004 0.00021454 Force max component initial, final = 0.473391 0.000163698 Final line search alpha, max atom move = 1 0.000163698 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48229 | 0.48229 | 0.48229 | 0.0 | 82.59 Neigh | 0.030888 | 0.030888 | 0.030888 | 0.0 | 5.29 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.05263 | | | 9.01 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: 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 = 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 : 1262683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262683 -521.09048 -521.09048 388.89814 654.74035 70.372062 441.58201 -521.09048 0 1262700 -521.09064 -521.09064 -20.275769 97.230351 -106.89055 -51.167105 -521.09064 0 1262800 -521.09069 -521.09069 3.145886 -3.1819257 6.8512161 5.7683674 -521.09069 0 1262900 -521.09069 -521.09069 4.653039 7.1238226 1.1890683 5.646226 -521.09069 0 1263000 -521.09069 -521.09069 1.8097936 -0.053562053 2.7062995 2.7766435 -521.09069 0 1263100 -521.09069 -521.09069 -0.36168505 1.9690391 -1.1592869 -1.8948074 -521.09069 0 1263200 -521.09069 -521.09069 0.0072136041 -0.00049391779 0.0057256085 0.016409122 -521.09069 0 1263300 -521.09069 -521.09069 4.8266614e-07 3.2016279e-06 -4.3769676e-06 2.6233381e-06 -521.09069 0 1263400 -521.09069 -521.09069 -3.9558782e-09 -1.3719666e-08 6.5777854e-08 -6.3925822e-08 -521.09069 0 1263453 -521.09069 -521.09069 -3.5022786e-09 2.5651986e-08 -1.6987797e-08 -1.9171025e-08 -521.09069 0 Loop time of 0.981747 on 1 procs for 770 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 = -521.090480569 -521.090689541 -521.090689541 Force two-norm initial, final = 0.595037 3.30797e-11 Force max component initial, final = 0.490039 1.91987e-11 Final line search alpha, max atom move = 1 1.91987e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85144 | 0.85144 | 0.85144 | 0.0 | 86.73 Neigh | 0.0098674 | 0.0098674 | 0.0098674 | 0.0 | 1.01 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 2.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.09 Other | | 0.09171 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1263453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263453 -521.10733 -521.10733 189.83219 501.88177 -5.6895125 73.304311 -521.10733 0 1263500 -521.10758 -521.10758 -6.1424574 -7.930011 3.4848761 -13.982237 -521.10758 0 1263600 -521.10759 -521.10759 1.2045168 1.1809421 1.2144239 1.2181844 -521.10759 0 1263700 -521.10759 -521.10759 0.014082792 -0.043046388 0.03024251 0.055052255 -521.10759 0 1263800 -521.10759 -521.10759 0.057328491 0.24432328 0.14916494 -0.22150275 -521.10759 0 1263900 -521.10759 -521.10759 -0.012515669 -0.010461356 -0.015312662 -0.011772989 -521.10759 0 1264000 -521.10759 -521.10759 -1.063639e-06 8.9086636e-06 -1.6040341e-06 -1.0495546e-05 -521.10759 0 1264100 -521.10759 -521.10759 -1.1819854e-07 -3.3420728e-07 -9.9445218e-08 7.9056876e-08 -521.10759 0 1264163 -521.10759 -521.10759 -3.2539708e-08 -3.0751233e-08 -3.4464009e-08 -3.2403882e-08 -521.10759 0 Loop time of 0.872455 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.107332289 -521.10758858 -521.10758858 Force two-norm initial, final = 0.386028 4.8314e-11 Force max component initial, final = 0.375676 2.57996e-11 Final line search alpha, max atom move = 1 2.57996e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75132 | 0.75132 | 0.75132 | 0.0 | 86.12 Neigh | 0.015051 | 0.015051 | 0.015051 | 0.0 | 1.73 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 2.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.08021 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1264163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264163 -521.12821 -521.12821 -69.923197 255.14572 -108.64427 -356.27105 -521.12821 0 1264200 -521.12904 -521.12904 27.909664 113.26104 -41.734331 12.202284 -521.12904 0 1264300 -521.12913 -521.12913 -10.843043 -18.791725 -14.560312 0.82290803 -521.12913 0 1264400 -521.12914 -521.12914 -5.7277595 -1.0584117 -6.3627385 -9.7621283 -521.12914 0 1264500 -521.12914 -521.12914 -5.0709134 -6.940594 -8.23689 -0.035256301 -521.12914 0 1264600 -521.12914 -521.12914 12.845474 16.30159 7.7410019 14.49383 -521.12914 0 1264700 -521.12914 -521.12914 -0.0038045787 0.16278803 -0.15160026 -0.022601507 -521.12914 0 1264800 -521.12914 -521.12914 0.3848862 0.55252411 0.33859985 0.26353464 -521.12914 0 1264900 -521.12914 -521.12914 0.098797846 0.098216848 0.0701246 0.12805209 -521.12914 0 1265000 -521.12914 -521.12914 -9.9621542e-05 -0.00022254795 -5.9059024e-05 -1.7257655e-05 -521.12914 0 1265100 -521.12914 -521.12914 -2.5492543e-07 -1.19109e-05 1.4253264e-05 -3.1071398e-06 -521.12914 0 1265161 -521.12914 -521.12914 -1.1050882e-08 1.1747901e-08 -2.436934e-08 -2.0531206e-08 -521.12914 0 Loop time of 1.31406 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.128214867 -521.129143042 -521.129143042 Force two-norm initial, final = 0.357729 3.46978e-11 Force max component initial, final = 0.266686 1.82405e-11 Final line search alpha, max atom move = 1 1.82405e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 83.94 Neigh | 0.051446 | 0.051446 | 0.051446 | 0.0 | 3.92 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 2.96 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.09 Other | | 0.1194 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1265161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265161 -521.15249 -521.15249 -264.82228 108.94191 -180.54769 -722.86108 -521.15249 0 1265200 -521.15446 -521.15446 -55.885413 -47.028595 -44.722458 -75.905187 -521.15446 0 1265300 -521.15456 -521.15456 -3.057268 -3.121713 -3.1841819 -2.8659091 -521.15456 0 1265400 -521.15456 -521.15456 -2.6588607 -1.9420214 -1.1957545 -4.8388061 -521.15456 0 1265500 -521.15456 -521.15456 -2.5205735 -1.6957403 -2.6640654 -3.2019147 -521.15456 0 1265600 -521.15456 -521.15456 0.13743216 0.14008928 0.13336068 0.13884651 -521.15456 0 1265700 -521.15456 -521.15456 2.0838329e-05 0.0016588318 -0.0019281315 0.00033181472 -521.15456 0 1265800 -521.15456 -521.15456 0.00016768422 -3.7131901e-05 0.00023099769 0.00030918685 -521.15456 0 1265900 -521.15456 -521.15456 -1.1913181e-06 -8.2698774e-08 -2.3109533e-06 -1.1803021e-06 -521.15456 0 1265946 -521.15456 -521.15456 1.0447231e-08 5.0815467e-08 -2.77154e-08 8.2416268e-09 -521.15456 0 Loop time of 1.03266 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 = -521.152490133 -521.154559947 -521.154559947 Force two-norm initial, final = 0.586381 4.96466e-11 Force max component initial, final = 0.541045 3.8024e-11 Final line search alpha, max atom move = 1 3.8024e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85371 | 0.85371 | 0.85371 | 0.0 | 82.67 Neigh | 0.053607 | 0.053607 | 0.053607 | 0.0 | 5.19 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 3.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09285 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1265946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265946 -521.18198 -521.18198 -347.44308 105.66821 -191.15804 -956.83942 -521.18198 0 1266000 -521.18503 -521.18503 61.035547 74.709883 46.769938 61.626819 -521.18503 0 1266100 -521.18513 -521.18513 5.4077633 6.7137327 7.0129004 2.4966568 -521.18513 0 1266200 -521.18513 -521.18513 -1.1067529 -0.621159 -0.58340752 -2.1156922 -521.18513 0 1266300 -521.18513 -521.18513 -0.226197 -0.44140715 -0.32708448 0.089900632 -521.18513 0 1266400 -521.18513 -521.18513 0.079464417 0.052113822 0.10124888 0.085030554 -521.18513 0 1266500 -521.18513 -521.18513 0.012462966 -0.0010335111 0.024838435 0.013583974 -521.18513 0 1266600 -521.18513 -521.18513 0.0050716491 0.0073723223 0.0017194749 0.0061231501 -521.18513 0 1266700 -521.18513 -521.18513 -8.1446168e-06 -7.9709755e-06 -7.643599e-06 -8.8192759e-06 -521.18513 0 1266739 -521.18513 -521.18513 -1.6837135e-07 1.4295134e-06 2.2348678e-06 -4.1694953e-06 -521.18513 0 Loop time of 1.06868 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.181975448 -521.185131908 -521.185131908 Force two-norm initial, final = 0.75993 3.70489e-09 Force max component initial, final = 0.716035 3.12047e-09 Final line search alpha, max atom move = 1 3.12047e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8869 | 0.8869 | 0.8869 | 0.0 | 82.99 Neigh | 0.051114 | 0.051114 | 0.051114 | 0.0 | 4.78 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 3.00 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.04 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.09 Other | | 0.09718 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1266739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266739 -521.21753 -521.21753 -362.37197 120.14023 -155.57517 -1051.681 -521.21753 0 1266800 -521.22131 -521.22131 -170.46836 -42.033306 -227.20262 -242.16916 -521.22131 0 1266900 -521.2214 -521.2214 1.4431293 -1.4078867 -1.3710403 7.1083147 -521.2214 0 1267000 -521.22141 -521.22141 0.16892465 0.0638339 -0.018189338 0.46112939 -521.22141 0 1267100 -521.22141 -521.22141 0.62246565 0.90400918 0.27035808 0.69302968 -521.22141 0 1267200 -521.22141 -521.22141 -0.0062972786 -0.021129644 0.058487174 -0.056249365 -521.22141 0 1267300 -521.22141 -521.22141 1.1072168e-05 1.3173352e-05 2.2539082e-05 -2.4959298e-06 -521.22141 0 1267400 -521.22141 -521.22141 2.0294301e-06 1.2927769e-06 1.8649268e-06 2.9305867e-06 -521.22141 0 1267453 -521.22141 -521.22141 -5.2790553e-10 -7.6643528e-11 2.8604147e-10 -1.7931145e-09 -521.22141 0 Loop time of 0.924609 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.217530353 -521.221405793 -521.221405793 Force two-norm initial, final = 0.829829 7.59315e-12 Force max component initial, final = 0.78682 1.90255e-12 Final line search alpha, max atom move = 1 1.90255e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77721 | 0.77721 | 0.77721 | 0.0 | 84.06 Neigh | 0.034606 | 0.034606 | 0.034606 | 0.0 | 3.74 Comm | 0.027285 | 0.027285 | 0.027285 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.08452 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1267453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267453 -521.25683 -521.25683 -368.16176 46.341495 -103.46581 -1047.361 -521.25683 0 1267500 -521.26085 -521.26085 42.03679 111.19273 111.60265 -96.685009 -521.26085 0 1267600 -521.26105 -521.26105 -10.706171 -16.537523 -11.658148 -3.9228412 -521.26105 0 1267700 -521.26105 -521.26105 -0.9868675 -0.61714551 -3.7152866 1.3718296 -521.26105 0 1267800 -521.26106 -521.26106 -0.35999795 -0.28764745 0.12696528 -0.91931169 -521.26106 0 1267900 -521.26106 -521.26106 -0.43394131 -0.57956357 -0.81071585 0.088455483 -521.26106 0 1268000 -521.26106 -521.26106 -0.54148613 -0.60797059 -0.44524018 -0.57124761 -521.26106 0 1268100 -521.26106 -521.26106 -0.035543946 -0.14629622 -0.28034026 0.32000464 -521.26106 0 1268200 -521.26106 -521.26106 0.019091753 0.13373716 -0.0074419443 -0.069019957 -521.26106 0 1268300 -521.26106 -521.26106 -0.001262614 -0.0031317127 -0.00086251317 0.00020638377 -521.26106 0 1268400 -521.26106 -521.26106 0.00019398618 -0.00016310922 0.00078022467 -3.5156911e-05 -521.26106 0 1268500 -521.26106 -521.26106 -0.0026430275 -0.0021670992 -0.0034591002 -0.0023028832 -521.26106 0 1268600 -521.26106 -521.26106 -1.318833e-07 -3.9994103e-07 4.6203843e-07 -4.577473e-07 -521.26106 0 1268667 -521.26106 -521.26106 -4.7520949e-09 -8.7804325e-09 -3.2418964e-09 -2.2339556e-09 -521.26106 0 Loop time of 1.55666 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.256832109 -521.261055174 -521.261055174 Force two-norm initial, final = 0.822286 1.01938e-11 Force max component initial, final = 0.783392 6.56522e-12 Final line search alpha, max atom move = 1 6.56522e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 84.51 Neigh | 0.050167 | 0.050167 | 0.050167 | 0.0 | 3.22 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 2.94 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.09 Other | | 0.1434 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268667 -521.2952 -521.2952 -359.94414 -53.493972 -46.610382 -979.72807 -521.2952 0 1268700 -521.29901 -521.29901 -201.77772 -107.65333 -240.18454 -257.49531 -521.29901 0 1268800 -521.29936 -521.29936 -2.488791 -1.7630507 -0.89438123 -4.808941 -521.29936 0 1268900 -521.29937 -521.29937 3.1918815 3.7800093 5.5515944 0.24404086 -521.29937 0 1269000 -521.29937 -521.29937 -0.00015492467 -0.00044257751 0.00019000116 -0.00021219766 -521.29937 0 1269013 -521.29937 -521.29937 0.00013113264 0.00036246656 -0.00013763747 0.00016856882 -521.29937 0 Loop time of 0.493731 on 1 procs for 346 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 = -521.295198768 -521.299366141 -521.299366141 Force two-norm initial, final = 0.772426 2.01406e-06 Force max component initial, final = 0.732624 5.97208e-07 Final line search alpha, max atom move = 1 5.97208e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3848 | 0.3848 | 0.3848 | 0.0 | 77.94 Neigh | 0.05057 | 0.05057 | 0.05057 | 0.0 | 10.24 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04185 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269013 -521.32824 -521.32824 -308.25256 -58.670055 21.143405 -887.23104 -521.32824 0 1269100 -521.33186 -521.33186 -14.934208 4.0152365 -16.185025 -32.632835 -521.33186 0 1269200 -521.33191 -521.33191 15.141468 6.939814 20.351273 18.133316 -521.33191 0 1269300 -521.33191 -521.33191 -0.57298716 -0.39823156 -0.5651038 -0.75562614 -521.33191 0 1269400 -521.33191 -521.33191 -0.0056128053 -0.010010652 0.0080363984 -0.014864163 -521.33191 0 1269500 -521.33191 -521.33191 -9.5964816e-06 -5.4406452e-05 7.5369919e-05 -4.9752912e-05 -521.33191 0 1269600 -521.33191 -521.33191 1.6115634e-08 -4.1685268e-08 8.2632567e-08 7.3996035e-09 -521.33191 0 1269627 -521.33191 -521.33191 -3.2717088e-09 -2.6438078e-09 -7.3645843e-09 1.9326583e-10 -521.33191 0 Loop time of 0.812166 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.328239558 -521.331910317 -521.331910317 Force two-norm initial, final = 0.701667 1.19836e-11 Force max component initial, final = 0.663298 5.50429e-12 Final line search alpha, max atom move = 1 5.50429e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65807 | 0.65807 | 0.65807 | 0.0 | 81.03 Neigh | 0.057033 | 0.057033 | 0.057033 | 0.0 | 7.02 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.07114 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1269627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269627 -521.35478 -521.35478 -238.45445 -9.449164 107.6898 -813.60397 -521.35478 0 1269700 -521.35764 -521.35764 -81.453034 -36.370533 -137.19467 -70.793897 -521.35764 0 1269800 -521.35767 -521.35767 6.6011097 9.5561053 -0.85356287 11.100787 -521.35767 0 1269900 -521.35767 -521.35767 2.1669237 -0.564744 3.6265856 3.4389293 -521.35767 0 1270000 -521.35767 -521.35767 9.7987729 9.4968842 7.3272389 12.572196 -521.35767 0 1270100 -521.35767 -521.35767 0.29044376 0.57464714 0.37907331 -0.082389156 -521.35767 0 1270200 -521.35767 -521.35767 0.037820487 0.16140455 -0.068476309 0.020533222 -521.35767 0 1270300 -521.35767 -521.35767 0.016782138 -0.0086201024 -0.021799718 0.080766234 -521.35767 0 1270400 -521.35767 -521.35767 -2.1547013e-06 3.2934677e-05 4.1727169e-05 -8.112595e-05 -521.35767 0 1270500 -521.35767 -521.35767 1.5527687e-08 -1.4774747e-07 9.9367151e-09 1.8439382e-07 -521.35767 0 1270548 -521.35767 -521.35767 -9.8451485e-09 -2.8914904e-08 -1.4847581e-10 -4.7206624e-10 -521.35767 0 Loop time of 1.19556 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.354775549 -521.357673195 -521.357673195 Force two-norm initial, final = 0.642827 4.7938e-11 Force max component initial, final = 0.608121 2.16068e-11 Final line search alpha, max atom move = 1 2.16068e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 84.36 Neigh | 0.040997 | 0.040997 | 0.040997 | 0.0 | 3.43 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 2.96 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.09 Other | | 0.1094 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1270548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270548 -521.37796 -521.37796 -235.65484 -133.52059 193.13462 -766.57854 -521.37796 0 1270600 -521.37996 -521.37996 -67.273136 -114.15159 -39.077576 -48.590243 -521.37996 0 1270700 -521.38007 -521.38007 -2.0816107 -4.384643 -3.7322766 1.8720876 -521.38007 0 1270800 -521.38007 -521.38007 0.77514835 1.4126539 0.1831978 0.72959338 -521.38007 0 1270900 -521.38007 -521.38007 0.17129253 0.14421956 1.1747481 -0.80509002 -521.38007 0 1271000 -521.38007 -521.38007 0.028886777 0.02999904 0.029392906 0.027268385 -521.38007 0 1271100 -521.38007 -521.38007 7.5034928e-06 9.7262886e-06 5.183983e-06 7.6002069e-06 -521.38007 0 1271200 -521.38007 -521.38007 -3.4112031e-09 4.2243551e-08 -8.2698882e-08 3.0221721e-08 -521.38007 0 1271286 -521.38007 -521.38007 -3.3609722e-08 -3.6587868e-08 -3.8517322e-08 -2.5723975e-08 -521.38007 0 Loop time of 0.947163 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 = -521.377957768 -521.380070672 -521.380070672 Force two-norm initial, final = 0.618519 5.55283e-11 Force max component initial, final = 0.572857 2.87746e-11 Final line search alpha, max atom move = 1 2.87746e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77463 | 0.77463 | 0.77463 | 0.0 | 81.78 Neigh | 0.058753 | 0.058753 | 0.058753 | 0.0 | 6.20 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 3.07 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.09 Other | | 0.08365 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 101 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 : 1271286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271286 -521.40214 -521.40214 -306.06303 -476.99296 244.84078 -686.03692 -521.40214 0 1271300 -521.40315 -521.40315 -16.568336 -31.491708 1.8206821 -20.033981 -521.40315 0 1271400 -521.40347 -521.40347 10.316306 11.595954 6.9325778 12.420387 -521.40347 0 1271500 -521.40347 -521.40347 -1.7980929 -1.6718092 -2.0086737 -1.7137958 -521.40347 0 1271600 -521.40347 -521.40347 -0.015386617 0.019126778 -0.03618855 -0.029098079 -521.40347 0 1271700 -521.40347 -521.40347 -0.0018308352 -0.0019977442 -0.001872059 -0.0016227024 -521.40347 0 1271800 -521.40347 -521.40347 -1.1384492e-06 1.5255052e-05 -8.6249904e-06 -1.0045409e-05 -521.40347 0 1271856 -521.40347 -521.40347 -5.0268089e-08 -4.6344935e-08 -4.1903122e-08 -6.255621e-08 -521.40347 0 Loop time of 0.71982 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.402142043 -521.403468809 -521.403468809 Force two-norm initial, final = 0.660187 9.72974e-11 Force max component initial, final = 0.512568 4.67411e-11 Final line search alpha, max atom move = 1 4.67411e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62121 | 0.62121 | 0.62121 | 0.0 | 86.30 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 1.41 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 2.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.06702 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1271856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271856 -521.42816 -521.42816 -324.45786 -753.16036 243.17289 -463.38612 -521.42816 0 1271900 -521.4286 -521.4286 -9.2965543 -10.229665 -16.660395 -0.99960276 -521.4286 0 1272000 -521.42866 -521.42866 -1.5245456 -4.7832582 -4.4964776 4.7060991 -521.42866 0 1272100 -521.42866 -521.42866 0.88408196 0.7211321 0.86680543 1.0643084 -521.42866 0 1272200 -521.42866 -521.42866 0.8046779 0.27211917 1.3445549 0.7973596 -521.42866 0 1272300 -521.42866 -521.42866 -0.0031951145 0.0019397022 -0.19043996 0.17891491 -521.42866 0 1272386 -521.42866 -521.42866 -0.0061706946 -0.0060655236 -0.00601439 -0.0064321701 -521.42866 0 Loop time of 0.679938 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.428158257 -521.42866474 -521.42866474 Force two-norm initial, final = 0.687744 8.49512e-06 Force max component initial, final = 0.562612 4.80474e-06 Final line search alpha, max atom move = 1 4.80474e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57258 | 0.57258 | 0.57258 | 0.0 | 84.21 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.68 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.92 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.06172 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1272386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272386 -521.452 -521.452 -201.58584 -702.76053 192.10175 -94.098746 -521.452 0 1272400 -521.45212 -521.45212 6.1296082 -74.306414 73.976217 18.719021 -521.45212 0 1272500 -521.45214 -521.45214 15.832459 13.996358 13.767565 19.733454 -521.45214 0 1272600 -521.45214 -521.45214 0.0032334424 0.0043958391 -0.0029362115 0.0082406997 -521.45214 0 1272700 -521.45214 -521.45214 0.00022532063 0.00013641677 0.00025971616 0.00027982896 -521.45214 0 1272800 -521.45214 -521.45214 3.3293552e-08 9.1906932e-08 -3.9336841e-08 4.7310565e-08 -521.45214 0 1272841 -521.45214 -521.45214 -1.5176113e-08 3.1583375e-09 -1.4576536e-08 -3.4110141e-08 -521.45214 0 Loop time of 0.581677 on 1 procs for 455 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 = -521.452002087 -521.452139315 -521.452139315 Force two-norm initial, final = 0.549775 3.53408e-11 Force max component initial, final = 0.524888 2.54749e-11 Final line search alpha, max atom move = 1 2.54749e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49125 | 0.49125 | 0.49125 | 0.0 | 84.45 Neigh | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.32 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 2.91 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.05347 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1272841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272841 -521.46892 -521.46892 -18.817058 -439.41545 109.84129 273.12298 -521.46892 0 1272900 -521.46947 -521.46947 -2.5132389 -0.28041584 -14.507208 7.2479072 -521.46947 0 1273000 -521.46948 -521.46948 0.20315135 0.75037501 -0.41393552 0.27301457 -521.46948 0 1273100 -521.46948 -521.46948 0.51489425 0.14711768 0.88208511 0.51547996 -521.46948 0 1273200 -521.46948 -521.46948 0.16310407 0.11209163 0.14327141 0.23394917 -521.46948 0 1273300 -521.46948 -521.46948 0.00023362363 -0.028685618 0.0090175016 0.020368988 -521.46948 0 1273374 -521.46948 -521.46948 -2.5954844e-05 -0.00037117724 7.7465567e-05 0.00021584714 -521.46948 0 Loop time of 0.711715 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.468923133 -521.46947738 -521.46947738 Force two-norm initial, final = 0.406604 1.0925e-06 Force max component initial, final = 0.328181 2.77269e-07 Final line search alpha, max atom move = 1 2.77269e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5899 | 0.5899 | 0.5899 | 0.0 | 82.88 Neigh | 0.035605 | 0.035605 | 0.035605 | 0.0 | 5.00 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 2.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.06417 | | | 9.02 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 = 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 : 1273374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273374 -521.47621 -521.47621 144.18734 -134.62482 28.845002 538.34183 -521.47621 0 1273400 -521.47743 -521.47743 -52.975684 16.912652 -127.25272 -48.586984 -521.47743 0 1273500 -521.4775 -521.4775 2.9966145 1.5116682 4.0854107 3.3927644 -521.4775 0 1273600 -521.4775 -521.4775 0.038042822 0.034857651 0.034508839 0.044761975 -521.4775 0 1273700 -521.4775 -521.4775 3.2058352e-05 9.4212587e-05 1.1075521e-05 -9.1130507e-06 -521.4775 0 1273800 -521.4775 -521.4775 2.5438093e-07 3.4022357e-07 1.6960492e-07 2.5331431e-07 -521.4775 0 1273886 -521.4775 -521.4775 3.9247563e-08 4.7046548e-08 1.9138381e-08 5.1557761e-08 -521.4775 0 Loop time of 0.653469 on 1 procs for 512 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 = -521.476210507 -521.477501989 -521.477501989 Force two-norm initial, final = 0.441428 5.69485e-11 Force max component initial, final = 0.402081 3.85045e-11 Final line search alpha, max atom move = 1 3.85045e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55008 | 0.55008 | 0.55008 | 0.0 | 84.18 Neigh | 0.023264 | 0.023264 | 0.023264 | 0.0 | 3.56 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.97 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05996 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 1273886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273886 -521.51086 -521.51086 -575.50734 -342.67719 -242.86537 -1140.9795 -521.51086 0 1273900 -521.51288 -521.51288 325.33376 442.56301 449.98499 83.453299 -521.51288 0 1274000 -521.51362 -521.51362 4.6370928 4.8479656 -3.1198944 12.183207 -521.51362 0 1274100 -521.51363 -521.51363 0.0044960845 0.71302567 -0.36700504 -0.33253237 -521.51363 0 1274200 -521.51363 -521.51363 -0.069785473 -0.078995532 -0.058297463 -0.072063424 -521.51363 0 1274300 -521.51363 -521.51363 -0.00014024573 0.00015917195 0.00054887423 -0.0011287834 -521.51363 0 1274400 -521.51363 -521.51363 -0.00059151708 -0.0011678027 -0.00021755435 -0.00038919419 -521.51363 0 1274500 -521.51363 -521.51363 -1.0864834e-05 -4.2789726e-06 -1.1760064e-05 -1.6555466e-05 -521.51363 0 1274523 -521.51363 -521.51363 1.245299e-06 2.1665635e-05 -2.2819327e-06 -1.5647806e-05 -521.51363 0 Loop time of 0.832567 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.510856755 -521.513626174 -521.513626174 Force two-norm initial, final = 0.926403 2.198e-08 Force max component initial, final = 0.852267 1.61789e-08 Final line search alpha, max atom move = 1 1.61789e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68989 | 0.68989 | 0.68989 | 0.0 | 82.86 Neigh | 0.040856 | 0.040856 | 0.040856 | 0.0 | 4.91 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 3.02 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07574 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1274523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274523 -521.50477 -521.50477 407.79443 281.74573 74.720176 866.91739 -521.50477 0 1274600 -521.50686 -521.50686 16.565015 14.401375 32.76199 2.531679 -521.50686 0 1274700 -521.50689 -521.50689 -0.52742953 -0.62407434 -0.26477801 -0.69343625 -521.50689 0 1274800 -521.50689 -521.50689 -0.2806486 -0.28690719 -0.23996009 -0.31507853 -521.50689 0 1274810 -521.50689 -521.50689 -0.26917935 -0.30469831 -0.2509976 -0.25184214 -521.50689 0 Loop time of 0.406585 on 1 procs for 287 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 = -521.504774015 -521.506886792 -521.506886792 Force two-norm initial, final = 0.708296 0.000363057 Force max component initial, final = 0.647395 0.000227581 Final line search alpha, max atom move = 1 0.000227581 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30645 | 0.30645 | 0.30645 | 0.0 | 75.37 Neigh | 0.053456 | 0.053456 | 0.053456 | 0.0 | 13.15 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 3.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.08 Other | | 0.03276 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1274810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274810 -521.48233 -521.48233 456.04856 357.58731 11.891992 998.66638 -521.48233 0 1274900 -521.4848 -521.4848 31.670139 36.592758 -9.5568004 67.974461 -521.4848 0 1275000 -521.48481 -521.48481 -0.21903995 -0.31743733 -0.36541339 0.025730859 -521.48481 0 1275100 -521.48481 -521.48481 -0.0018311131 -0.00053582144 0.011357523 -0.016315041 -521.48481 0 1275200 -521.48481 -521.48481 -1.3499108e-07 3.1270271e-07 -5.8571519e-07 -1.3196075e-07 -521.48481 0 1275288 -521.48481 -521.48481 -2.5525886e-08 -2.8768289e-08 -4.1402556e-08 -6.4068133e-09 -521.48481 0 Loop time of 0.609252 on 1 procs for 478 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 = -521.482325529 -521.484808144 -521.484808144 Force two-norm initial, final = 0.8176 6.5874e-11 Force max component initial, final = 0.745907 3.09323e-11 Final line search alpha, max atom move = 1 3.09323e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49261 | 0.49261 | 0.49261 | 0.0 | 80.85 Neigh | 0.044876 | 0.044876 | 0.044876 | 0.0 | 7.37 Comm | 0.018974 | 0.018974 | 0.018974 | 0.0 | 3.11 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.05218 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1275288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275288 -521.44707 -521.44707 491.21348 362.89435 20.651816 1090.0943 -521.44707 0 1275300 -521.44922 -521.44922 -330.14317 117.50239 -274.24263 -833.68926 -521.44922 0 1275400 -521.44966 -521.44966 9.9655976 13.563969 10.684368 5.6484556 -521.44966 0 1275500 -521.44967 -521.44967 -0.27345073 -0.35465828 -0.19445096 -0.27124295 -521.44967 0 1275600 -521.44967 -521.44967 -0.56232693 -1.3697308 -0.49762803 0.180378 -521.44967 0 1275700 -521.44967 -521.44967 0.032285665 -0.15413251 0.91095093 -0.65996142 -521.44967 0 1275800 -521.44967 -521.44967 0.0049137251 0.0053899709 0.0053004728 0.0040507315 -521.44967 0 1275900 -521.44967 -521.44967 -1.2362817e-06 -1.4106783e-06 -9.1681482e-07 -1.3813521e-06 -521.44967 0 1276000 -521.44967 -521.44967 2.5455201e-08 3.1105543e-08 2.2329639e-08 2.2930419e-08 -521.44967 0 1276033 -521.44967 -521.44967 8.5615161e-09 8.9440615e-10 1.7385788e-08 7.4043542e-09 -521.44967 0 Loop time of 0.948142 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.447072317 -521.449667663 -521.449667663 Force two-norm initial, final = 0.881348 1.46266e-11 Force max component initial, final = 0.81434 1.29918e-11 Final line search alpha, max atom move = 1 1.29918e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80391 | 0.80391 | 0.80391 | 0.0 | 84.79 Neigh | 0.029646 | 0.029646 | 0.029646 | 0.0 | 3.13 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 2.90 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.09 Other | | 0.08604 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1276033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276033 -521.40451 -521.40451 554.84868 410.6718 110.57433 1143.2999 -521.40451 0 1276100 -521.40702 -521.40702 39.33414 50.672767 14.71231 52.617343 -521.40702 0 1276200 -521.40705 -521.40705 1.27425 -0.51378259 10.305271 -5.9687386 -521.40705 0 1276300 -521.40706 -521.40706 0.011609369 -0.021343996 -0.019780674 0.075952776 -521.40706 0 1276400 -521.40706 -521.40706 0.0003628247 0.00011978683 0.00060982218 0.0003588651 -521.40706 0 1276500 -521.40706 -521.40706 6.5140826e-09 -8.9067156e-09 2.2299757e-08 6.1492065e-09 -521.40706 0 1276580 -521.40706 -521.40706 2.2201413e-09 8.599055e-09 -3.0738883e-09 1.1352574e-09 -521.40706 0 Loop time of 0.742322 on 1 procs for 547 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 = -521.404510867 -521.407055414 -521.407055414 Force two-norm initial, final = 0.930783 8.95534e-12 Force max component initial, final = 0.854251 6.42619e-12 Final line search alpha, max atom move = 1 6.42619e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60127 | 0.60127 | 0.60127 | 0.0 | 81.00 Neigh | 0.052785 | 0.052785 | 0.052785 | 0.0 | 7.11 Comm | 0.022741 | 0.022741 | 0.022741 | 0.0 | 3.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.06478 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276580 -521.36144 -521.36144 594.86306 484.05226 223.35406 1077.1828 -521.36144 0 1276600 -521.36332 -521.36332 -89.049623 -141.02633 -58.115496 -68.007043 -521.36332 0 1276700 -521.36358 -521.36358 9.4478112 3.7367028 1.7464385 22.860292 -521.36358 0 1276800 -521.36358 -521.36358 0.056406642 0.0074044968 -0.079188864 0.24100429 -521.36358 0 1276900 -521.36358 -521.36358 0.14709456 0.056412268 -0.099569037 0.48444046 -521.36358 0 1277000 -521.36358 -521.36358 0.0017136341 0.0039546528 0.0017084338 -0.00052218445 -521.36358 0 1277100 -521.36358 -521.36358 -3.2625259e-06 -7.0091011e-08 -6.5209123e-06 -3.1965742e-06 -521.36358 0 1277200 -521.36358 -521.36358 -3.0282486e-08 -4.4561663e-08 1.6387409e-09 -4.7924535e-08 -521.36358 0 1277236 -521.36358 -521.36358 -1.9566294e-10 1.0465151e-08 -2.5087316e-08 1.4035176e-08 -521.36358 0 Loop time of 0.885442 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.361441275 -521.363577232 -521.363577232 Force two-norm initial, final = 0.913457 2.35671e-11 Force max component initial, final = 0.805024 1.87546e-11 Final line search alpha, max atom move = 1 1.87546e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72472 | 0.72472 | 0.72472 | 0.0 | 81.85 Neigh | 0.054623 | 0.054623 | 0.054623 | 0.0 | 6.17 Comm | 0.027016 | 0.027016 | 0.027016 | 0.0 | 3.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07812 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1277236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277236 -521.32251 -521.32251 518.41816 454.76603 265.11794 835.3705 -521.32251 0 1277300 -521.32378 -521.32378 -103.08489 49.415392 -244.73119 -113.93887 -521.32378 0 1277400 -521.32381 -521.32381 5.5520622 4.1575956 6.8364637 5.6621273 -521.32381 0 1277500 -521.32381 -521.32381 -0.089305629 -0.025470263 -0.10245226 -0.13999437 -521.32381 0 1277600 -521.32381 -521.32381 -0.013087245 -0.023078826 -0.042519176 0.026336267 -521.32381 0 1277700 -521.32381 -521.32381 -5.0036637e-07 -2.3170547e-06 4.7527359e-06 -3.9367803e-06 -521.32381 0 1277791 -521.32381 -521.32381 -7.5342088e-12 2.2792868e-08 -1.5386081e-08 -7.4293902e-09 -521.32381 0 Loop time of 0.725694 on 1 procs for 555 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 = -521.322506094 -521.323808443 -521.323808443 Force two-norm initial, final = 0.748821 5.28506e-11 Force max component initial, final = 0.624449 1.70402e-11 Final line search alpha, max atom move = 1 1.70402e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60848 | 0.60848 | 0.60848 | 0.0 | 83.85 Neigh | 0.029606 | 0.029606 | 0.029606 | 0.0 | 4.08 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 2.95 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.06543 | | | 9.02 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: 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 = 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 : 1277791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277791 -521.289 -521.289 317.71819 266.28357 188.30906 498.56195 -521.289 0 1277800 -521.28931 -521.28931 -32.099076 -32.706884 -30.642001 -32.948342 -521.28931 0 1277900 -521.28947 -521.28947 0.75270932 0.20545966 -1.0810993 3.1337676 -521.28947 0 1278000 -521.28947 -521.28947 0.38056267 0.46686928 0.34793493 0.32688379 -521.28947 0 1278100 -521.28947 -521.28947 0.062314751 0.09451559 0.084204051 0.0082246116 -521.28947 0 1278200 -521.28947 -521.28947 0.0019862271 0.0079453905 0.024597807 -0.026584516 -521.28947 0 1278300 -521.28947 -521.28947 4.8115517e-05 4.8207866e-05 3.9739359e-05 5.6399326e-05 -521.28947 0 1278394 -521.28947 -521.28947 -1.8186268e-06 -6.3930453e-07 -2.870489e-06 -1.946087e-06 -521.28947 0 Loop time of 0.766324 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 = -521.289000911 -521.28946674 -521.28946674 Force two-norm initial, final = 0.451351 2.66318e-09 Force max component initial, final = 0.372754 2.14645e-09 Final line search alpha, max atom move = 1 2.14645e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64386 | 0.64386 | 0.64386 | 0.0 | 84.02 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 4.06 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 2.95 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.09 Other | | 0.06788 | | | 8.86 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 = 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 : 1278394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278394 -521.26119 -521.26119 98.864561 31.780362 40.809835 224.00349 -521.26119 0 1278400 -521.26122 -521.26122 -217.79584 -269.55267 -267.35066 -116.48418 -521.26122 0 1278500 -521.26125 -521.26125 -1.6668175 -1.5027299 -1.4923357 -2.005387 -521.26125 0 1278600 -521.26125 -521.26125 -1.3298761 -1.3775177 -1.3781198 -1.233991 -521.26125 0 1278700 -521.26125 -521.26125 1.6299252e-06 6.6877344e-07 1.0305962e-05 -6.0849599e-06 -521.26125 0 1278725 -521.26125 -521.26125 5.604764e-07 3.264807e-07 2.3527451e-06 -9.9779666e-07 -521.26125 0 Loop time of 0.443374 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.261187554 -521.261251111 -521.261251111 Force two-norm initial, final = 0.173518 1.94403e-09 Force max component initial, final = 0.167498 1.75935e-09 Final line search alpha, max atom move = 1 1.75935e-09 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36775 | 0.36775 | 0.36775 | 0.0 | 82.94 Neigh | 0.022261 | 0.022261 | 0.022261 | 0.0 | 5.02 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.03956 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1278725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278725 -521.24059 -521.24059 -26.278773 -94.376355 -88.723028 104.26306 -521.24059 0 1278800 -521.24065 -521.24065 -0.031013967 0.00024407807 -0.053888272 -0.039397707 -521.24065 0 1278900 -521.24065 -521.24065 -0.021489109 -0.022349842 -0.017927427 -0.024190058 -521.24065 0 1278926 -521.24065 -521.24065 -0.0012351096 -0.00067995027 -0.0018998699 -0.0011255086 -521.24065 0 Loop time of 0.274597 on 1 procs for 201 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 = -521.240591763 -521.240650538 -521.240650538 Force two-norm initial, final = 0.129672 2.17049e-06 Force max component initial, final = 0.0779655 1.42069e-06 Final line search alpha, max atom move = 1 1.42069e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23401 | 0.23401 | 0.23401 | 0.0 | 85.22 Neigh | 0.0071468 | 0.0071468 | 0.0071468 | 0.0 | 2.60 Comm | 0.0077901 | 0.0077901 | 0.0077901 | 0.0 | 2.84 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.09 Other | | 0.02536 | | | 9.23 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: 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 = 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 : 1278926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278926 -521.22939 -521.22939 -19.824353 -45.401764 -127.20445 113.13316 -521.22939 0 1279000 -521.22958 -521.22958 0.51984153 0.52864712 0.46894268 0.56193478 -521.22958 0 1279100 -521.22958 -521.22958 -0.35994867 -0.37346707 -0.26431179 -0.44206714 -521.22958 0 1279200 -521.22958 -521.22958 -0.53142548 -0.14520576 -0.41856714 -1.0305036 -521.22958 0 1279300 -521.22958 -521.22958 2.6200621 0.15449585 4.6241296 3.0815609 -521.22958 0 1279400 -521.22958 -521.22958 -0.0011410335 0.00137397 -0.00092563282 -0.0038714377 -521.22958 0 1279459 -521.22958 -521.22958 7.2284049e-05 0.0019864678 -0.00046172831 -0.0013078873 -521.22958 0 Loop time of 0.662549 on 1 procs for 533 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 = -521.229389135 -521.229582388 -521.229582388 Force two-norm initial, final = 0.147561 1.83341e-06 Force max component initial, final = 0.0951192 1.48541e-06 Final line search alpha, max atom move = 1 1.48541e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5673 | 0.5673 | 0.5673 | 0.0 | 85.62 Neigh | 0.016044 | 0.016044 | 0.016044 | 0.0 | 2.42 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 2.85 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05962 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1279459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279459 -521.22823 -521.22823 59.984156 102.62133 -58.167709 135.49885 -521.22823 0 1279500 -521.22855 -521.22855 3.4561456 5.0063842 5.9520595 -0.59000695 -521.22855 0 1279600 -521.22855 -521.22855 0.65878369 0.29304419 0.96742459 0.71588229 -521.22855 0 1279700 -521.22855 -521.22855 0.21056072 0.10546755 0.43492019 0.091294424 -521.22855 0 1279800 -521.22855 -521.22855 0.10291936 0.41969624 -0.1122872 0.0013490348 -521.22855 0 1279900 -521.22855 -521.22855 0.0002307511 -0.0011603304 -0.0055350749 0.0073876586 -521.22855 0 1280000 -521.22855 -521.22855 1.2212678e-06 -3.1120234e-06 -1.3049724e-06 8.0807991e-06 -521.22855 0 1280068 -521.22855 -521.22855 -5.2978501e-09 -1.62193e-08 -2.947061e-09 3.2728108e-09 -521.22855 0 Loop time of 0.77472 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 = -521.228231741 -521.228552643 -521.228552643 Force two-norm initial, final = 0.15927 1.91968e-11 Force max component initial, final = 0.101319 1.21276e-11 Final line search alpha, max atom move = 1 1.21276e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67168 | 0.67168 | 0.67168 | 0.0 | 86.70 Neigh | 0.008743 | 0.008743 | 0.008743 | 0.0 | 1.13 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.80 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.07173 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1280068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280068 -521.23493 -521.23493 100.44863 179.15651 57.50586 64.683516 -521.23493 0 1280100 -521.23541 -521.23541 -9.7950525 -7.2033863 -12.055537 -10.126234 -521.23541 0 1280200 -521.23542 -521.23542 -2.5368691 -2.2308574 -3.2956079 -2.0841421 -521.23542 0 1280300 -521.23542 -521.23542 -3.3684512 -5.4394292 -2.9965496 -1.6693749 -521.23542 0 1280400 -521.23542 -521.23542 -1.4364125 -1.9667896 -1.2217416 -1.1207062 -521.23542 0 1280500 -521.23542 -521.23542 -1.3303504 -1.0417535 -2.6328738 -0.31642402 -521.23542 0 1280600 -521.23542 -521.23542 -0.31146211 0.071105756 -0.76226531 -0.24322679 -521.23542 0 1280700 -521.23542 -521.23542 -0.47258224 -0.95880606 -0.69028956 0.23134891 -521.23542 0 1280800 -521.23542 -521.23542 -0.049016577 0.53709139 -0.46985 -0.21429112 -521.23542 0 1280900 -521.23542 -521.23542 0.024333032 0.023331229 0.02262318 0.027044687 -521.23542 0 1281000 -521.23542 -521.23542 -0.00040649458 -0.00038470652 -0.00042626265 -0.00040851456 -521.23542 0 1281045 -521.23542 -521.23542 1.9799027e-06 -0.00019486286 0.00035849617 -0.0001576936 -521.23542 0 Loop time of 1.22441 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.234931171 -521.235417567 -521.235417567 Force two-norm initial, final = 0.179151 3.29494e-07 Force max component initial, final = 0.133961 2.68054e-07 Final line search alpha, max atom move = 1 2.68054e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 87.51 Neigh | 0.0047374 | 0.0047374 | 0.0047374 | 0.0 | 0.39 Comm | 0.033855 | 0.033855 | 0.033855 | 0.0 | 2.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.113 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1281045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281045 -521.24524 -521.24524 50.049467 111.99364 144.95086 -106.7961 -521.24524 0 1281100 -521.24603 -521.24603 15.661988 37.945053 1.1575965 7.8833148 -521.24603 0 1281200 -521.24604 -521.24604 -2.1415967 -4.8845615 -6.8183286 5.2780999 -521.24604 0 1281300 -521.24604 -521.24604 0.017562614 0.034971377 -0.0058613488 0.023577813 -521.24604 0 1281400 -521.24604 -521.24604 0.00026292701 0.0023125033 -0.0013327042 -0.00019101802 -521.24604 0 1281500 -521.24604 -521.24604 3.168772e-06 6.6367568e-05 -6.8513432e-05 1.165218e-05 -521.24604 0 1281600 -521.24604 -521.24604 -3.8954444e-07 -6.510443e-07 -3.6548511e-07 -1.5210391e-07 -521.24604 0 1281632 -521.24604 -521.24604 4.7537659e-08 9.2342409e-08 6.5095527e-08 -1.4824957e-08 -521.24604 0 Loop time of 0.761749 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.245242737 -521.246038411 -521.246038411 Force two-norm initial, final = 0.195239 8.76163e-11 Force max component initial, final = 0.108382 6.90391e-11 Final line search alpha, max atom move = 1 6.90391e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6335 | 0.6335 | 0.6335 | 0.0 | 83.16 Neigh | 0.038041 | 0.038041 | 0.038041 | 0.0 | 4.99 Comm | 0.022423 | 0.022423 | 0.022423 | 0.0 | 2.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06697 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 : 1281632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281632 -521.2552 -521.2552 -45.369856 -1.1865469 164.66915 -299.59217 -521.2552 0 1281700 -521.25636 -521.25636 -10.625057 -13.677683 6.9518148 -25.149302 -521.25636 0 1281800 -521.2564 -521.2564 -5.6607891 -6.4644 -6.7686972 -3.74927 -521.2564 0 1281900 -521.2564 -521.2564 -0.17382007 -0.31589028 0.069950134 -0.27552007 -521.2564 0 1282000 -521.2564 -521.2564 -0.057999509 -0.04799468 0.21767481 -0.34367866 -521.2564 0 1282100 -521.2564 -521.2564 -0.20711352 -0.011004275 -0.66239527 0.052058987 -521.2564 0 1282200 -521.2564 -521.2564 -0.046938281 -0.060700676 -0.06023915 -0.019875016 -521.2564 0 1282300 -521.2564 -521.2564 0.0051905508 -0.0015547798 0.017741733 -0.0006153007 -521.2564 0 1282400 -521.2564 -521.2564 -0.020248876 -0.029189503 -0.0060998081 -0.025457317 -521.2564 0 1282500 -521.2564 -521.2564 0.00012032445 0.00012578826 0.00013225216 0.00010293294 -521.2564 0 1282600 -521.2564 -521.2564 -1.7587085e-07 1.0910677e-07 -1.1241042e-08 -6.2547828e-07 -521.2564 0 1282698 -521.2564 -521.2564 -1.5811245e-08 -1.0066599e-08 -1.4267075e-08 -2.310006e-08 -521.2564 0 Loop time of 1.39511 on 1 procs for 1066 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.255203273 -521.25639853 -521.25639853 Force two-norm initial, final = 0.284472 2.20729e-11 Force max component initial, final = 0.223993 1.72723e-11 Final line search alpha, max atom move = 1 1.72723e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 84.69 Neigh | 0.046326 | 0.046326 | 0.046326 | 0.0 | 3.32 Comm | 0.04005 | 0.04005 | 0.04005 | 0.0 | 2.87 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.09 Other | | 0.1256 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1282698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282698 -521.26281 -521.26281 -105.88489 -14.713977 115.60937 -418.55005 -521.26281 0 1282700 -521.26285 -521.26285 -60.324323 -78.522003 -113.06532 10.614355 -521.26285 0 1282800 -521.26417 -521.26417 -1.630846 -1.6688223 -1.8043656 -1.4193501 -521.26417 0 1282900 -521.26417 -521.26417 0.12413125 0.28101952 0.069460139 0.021914077 -521.26417 0 1283000 -521.26417 -521.26417 0.013867613 0.048906196 0.0071501947 -0.014453552 -521.26417 0 1283100 -521.26417 -521.26417 -0.0019590052 -0.0059197968 -0.0026982536 0.0027410348 -521.26417 0 1283200 -521.26417 -521.26417 -1.3349564e-06 -2.2687737e-06 -2.3231198e-06 5.8702424e-07 -521.26417 0 1283300 -521.26417 -521.26417 1.152688e-08 -1.1450819e-08 4.5327746e-08 7.0371094e-10 -521.26417 0 1283303 -521.26417 -521.26417 -4.2182694e-09 1.2811464e-08 6.7468652e-09 -3.2213137e-08 -521.26417 0 Loop time of 0.81926 on 1 procs for 605 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 = -521.262813569 -521.264173382 -521.264173382 Force two-norm initial, final = 0.34759 4.32684e-11 Force max component initial, final = 0.312891 2.40833e-11 Final line search alpha, max atom move = 1 2.40833e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67568 | 0.67568 | 0.67568 | 0.0 | 82.47 Neigh | 0.046063 | 0.046063 | 0.046063 | 0.0 | 5.62 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 2.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.07223 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1283303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283303 -521.26762 -521.26762 -85.072571 121.21888 33.921728 -410.35832 -521.26762 0 1283400 -521.26865 -521.26865 -0.65749441 -1.2154565 -1.2310617 0.47403499 -521.26865 0 1283500 -521.26865 -521.26865 -0.47490739 -0.16903835 -0.78283958 -0.47284424 -521.26865 0 1283600 -521.26865 -521.26865 -0.38334553 -0.32514066 -0.29027474 -0.53462118 -521.26865 0 1283700 -521.26865 -521.26865 0.13352227 0.16011772 0.079184238 0.16126486 -521.26865 0 1283800 -521.26865 -521.26865 -0.0004720791 0.0010802759 -0.0018266326 -0.00066988055 -521.26865 0 1283900 -521.26865 -521.26865 -3.8061964e-07 -4.655389e-07 -3.4944648e-07 -3.2687353e-07 -521.26865 0 1283985 -521.26865 -521.26865 -3.3527662e-08 -4.4487153e-08 -2.0975146e-08 -3.5120686e-08 -521.26865 0 Loop time of 0.866377 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267619943 -521.268652476 -521.268652476 Force two-norm initial, final = 0.337045 4.53612e-11 Force max component initial, final = 0.306716 3.32438e-11 Final line search alpha, max atom move = 1 3.32438e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72151 | 0.72151 | 0.72151 | 0.0 | 83.28 Neigh | 0.042921 | 0.042921 | 0.042921 | 0.0 | 4.95 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.09 Other | | 0.07557 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1283985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283985 -521.26986 -521.26986 -18.658155 302.12344 -45.961054 -312.13685 -521.26986 0 1284000 -521.27022 -521.27022 -68.213213 -41.772168 -90.679369 -72.188101 -521.27022 0 1284100 -521.27032 -521.27032 9.7809896 0.98218996 11.152681 17.208098 -521.27032 0 1284200 -521.27032 -521.27032 -1.3121581 -1.7182271 -2.9091223 0.69087507 -521.27032 0 1284300 -521.27032 -521.27032 -0.17355294 -0.86772655 -0.019037333 0.36610508 -521.27032 0 1284400 -521.27032 -521.27032 0.0010503569 0.019857443 -0.0044677505 -0.012238621 -521.27032 0 1284500 -521.27032 -521.27032 8.7489912e-07 5.5627717e-06 4.4386133e-05 -4.7324207e-05 -521.27032 0 1284600 -521.27032 -521.27032 2.1309065e-09 -7.3515197e-09 2.5272235e-08 -1.1527996e-08 -521.27032 0 1284614 -521.27032 -521.27032 2.3116526e-09 4.1659571e-09 1.2775027e-09 1.4914979e-09 -521.27032 0 Loop time of 0.807078 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269857754 -521.270317848 -521.270317848 Force two-norm initial, final = 0.332727 8.22111e-12 Force max component initial, final = 0.233268 3.11267e-12 Final line search alpha, max atom move = 1 3.11267e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68265 | 0.68265 | 0.68265 | 0.0 | 84.58 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 3.52 Comm | 0.023378 | 0.023378 | 0.023378 | 0.0 | 2.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.08 Other | | 0.0718 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1284614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284614 -521.27081 -521.27081 25.528132 360.78841 -96.118829 -188.08519 -521.27081 0 1284700 -521.27089 -521.27089 4.3554993 4.4892095 5.0400736 3.5372149 -521.27089 0 1284800 -521.27089 -521.27089 0.02137266 0.24404302 -0.25766614 0.077741098 -521.27089 0 1284900 -521.27089 -521.27089 -8.6341437e-07 3.5259416e-06 -2.4322674e-05 1.8206489e-05 -521.27089 0 1285000 -521.27089 -521.27089 -1.5691932e-07 -2.2805773e-06 1.1284791e-06 6.8134021e-07 -521.27089 0 1285001 -521.27089 -521.27089 1.7542504e-06 1.4312404e-06 1.4768457e-06 2.3546653e-06 -521.27089 0 Loop time of 0.501685 on 1 procs for 387 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 = -521.270806173 -521.270891576 -521.270891576 Force two-norm initial, final = 0.313103 2.35615e-09 Force max component initial, final = 0.269602 1.75969e-09 Final line search alpha, max atom move = 1 1.75969e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42905 | 0.42905 | 0.42905 | 0.0 | 85.52 Neigh | 0.012123 | 0.012123 | 0.012123 | 0.0 | 2.42 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04554 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1285001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285001 -521.27284 -521.27284 -0.71789569 160.23185 -100.83451 -61.551029 -521.27284 0 1285100 -521.27296 -521.27296 0.29770413 0.53856073 0.23124321 0.12330845 -521.27296 0 1285200 -521.27296 -521.27296 0.16403231 -0.027189869 0.4794392 0.039847598 -521.27296 0 1285300 -521.27296 -521.27296 0.056361686 -0.03654525 0.17574118 0.029889127 -521.27296 0 1285400 -521.27296 -521.27296 -0.004753026 -0.18265932 0.31962998 -0.15122973 -521.27296 0 1285500 -521.27296 -521.27296 0.045200465 0.041395177 0.046456678 0.04774954 -521.27296 0 1285600 -521.27296 -521.27296 0.004151736 0.0046571142 0.0056505703 0.0021475235 -521.27296 0 1285629 -521.27296 -521.27296 -0.02670282 -0.017022895 -0.013064658 -0.050020907 -521.27296 0 Loop time of 0.78272 on 1 procs for 628 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 = -521.272837941 -521.272959397 -521.272959397 Force two-norm initial, final = 0.156884 4.20945e-05 Force max component initial, final = 0.119732 3.73788e-05 Final line search alpha, max atom move = 1 3.73788e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68023 | 0.68023 | 0.68023 | 0.0 | 86.91 Neigh | 0.0084496 | 0.0084496 | 0.0084496 | 0.0 | 1.08 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.79 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.07138 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1285629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285629 -521.27692 -521.27692 -53.125035 -200.23194 -65.074193 105.93103 -521.27692 0 1285700 -521.27749 -521.27749 -0.6093842 -8.3760227 3.0472916 3.5005785 -521.27749 0 1285800 -521.27749 -521.27749 -0.1404375 -1.8500814 2.3635337 -0.93476474 -521.27749 0 1285900 -521.27749 -521.27749 -0.0011147015 0.04613243 -0.027586819 -0.021889716 -521.27749 0 1286000 -521.27749 -521.27749 0.0031583432 0.003060867 0.0032664766 0.0031476859 -521.27749 0 1286100 -521.27749 -521.27749 -3.6124499e-07 -8.4784135e-07 3.4575581e-08 -2.7046922e-07 -521.27749 0 1286200 -521.27749 -521.27749 -1.1135094e-08 -3.0414517e-08 4.9446309e-10 -3.4852284e-09 -521.27749 0 1286264 -521.27749 -521.27749 -5.7171674e-10 6.8209422e-10 -2.3558348e-09 -4.1409608e-11 -521.27749 0 Loop time of 0.85529 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276917549 -521.27749423 -521.27749423 Force two-norm initial, final = 0.203405 2.53093e-12 Force max component initial, final = 0.149625 1.7605e-12 Final line search alpha, max atom move = 1 1.7605e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72268 | 0.72268 | 0.72268 | 0.0 | 84.49 Neigh | 0.02868 | 0.02868 | 0.02868 | 0.0 | 3.35 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.90 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.08 Other | | 0.07823 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1286264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286264 -521.28076 -521.28076 4.9641718 -354.92559 -5.1065515 374.92465 -521.28076 0 1286300 -521.28225 -521.28225 -31.900851 27.025756 -97.473779 -25.25453 -521.28225 0 1286400 -521.28231 -521.28231 -0.78788425 -1.5697889 -2.1285684 1.3347045 -521.28231 0 1286500 -521.28231 -521.28231 0.0013081693 0.010771055 0.0060898423 -0.01293639 -521.28231 0 1286600 -521.28231 -521.28231 -0.0071020659 0.00418006 0.0041051811 -0.029591439 -521.28231 0 1286700 -521.28231 -521.28231 -6.484477e-05 -2.8871537e-05 6.1346696e-05 -0.00022700947 -521.28231 0 1286781 -521.28231 -521.28231 7.240296e-08 1.2813153e-07 4.1836011e-08 4.7241336e-08 -521.28231 0 Loop time of 0.679303 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.28075768 -521.28231082 -521.28231082 Force two-norm initial, final = 0.417928 1.10537e-10 Force max component initial, final = 0.280179 9.57737e-11 Final line search alpha, max atom move = 1 9.57737e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58198 | 0.58198 | 0.58198 | 0.0 | 85.67 Neigh | 0.015405 | 0.015405 | 0.015405 | 0.0 | 2.27 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.06196 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1286781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286781 -521.28026 -521.28026 195.73113 -165.61586 50.215813 702.59344 -521.28026 0 1286800 -521.28298 -521.28298 66.420465 -49.051818 164.75523 83.557988 -521.28298 0 1286900 -521.28324 -521.28324 0.43598799 2.4172643 2.166339 -3.2756394 -521.28324 0 1287000 -521.28325 -521.28325 5.6191792 5.1757862 5.3892475 6.2925038 -521.28325 0 1287100 -521.28325 -521.28325 -0.20195776 -0.1296885 -0.1841176 -0.29206719 -521.28325 0 1287200 -521.28325 -521.28325 -0.058940566 -0.069899329 -0.039635097 -0.067287272 -521.28325 0 1287300 -521.28325 -521.28325 -0.084946007 -0.087646145 -0.084844187 -0.082347689 -521.28325 0 1287306 -521.28325 -521.28325 -0.11563605 -0.16188401 -0.062704008 -0.12232014 -521.28325 0 Loop time of 0.701446 on 1 procs for 525 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 = -521.280263301 -521.283247071 -521.283247071 Force two-norm initial, final = 0.584404 0.000164471 Force max component initial, final = 0.525096 0.000121021 Final line search alpha, max atom move = 1 0.000121021 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58282 | 0.58282 | 0.58282 | 0.0 | 83.09 Neigh | 0.03479 | 0.03479 | 0.03479 | 0.0 | 4.96 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.09 Other | | 0.06248 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1287306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287306 -521.2729 -521.2729 365.70096 84.391993 66.675898 946.03498 -521.2729 0 1287400 -521.27708 -521.27708 40.676952 30.302089 58.291935 33.436831 -521.27708 0 1287500 -521.2771 -521.2771 1.5316335 1.1578671 1.0382425 2.398791 -521.2771 0 1287600 -521.2771 -521.2771 0.0086656317 0.02443736 -0.0087954952 0.01035503 -521.2771 0 1287700 -521.2771 -521.2771 5.5382449e-05 7.6088679e-05 5.4160592e-05 3.5898075e-05 -521.2771 0 1287800 -521.2771 -521.2771 -6.5641501e-07 -6.9643547e-07 -6.9964282e-07 -5.7316673e-07 -521.2771 0 1287812 -521.2771 -521.2771 5.5977708e-08 3.4491201e-08 5.880778e-08 7.4634144e-08 -521.2771 0 Loop time of 0.711258 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.272899084 -521.277095207 -521.277095207 Force two-norm initial, final = 0.759182 8.02036e-11 Force max component initial, final = 0.707156 5.57841e-11 Final line search alpha, max atom move = 1 5.57841e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56698 | 0.56698 | 0.56698 | 0.0 | 79.71 Neigh | 0.061283 | 0.061283 | 0.061283 | 0.0 | 8.62 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 3.09 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.08 Other | | 0.06029 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287812 -521.2591 -521.2591 375.32823 90.111522 40.026049 995.84713 -521.2591 0 1287900 -521.26348 -521.26348 -10.230588 -9.6328482 -9.6800362 -11.378881 -521.26348 0 1288000 -521.26348 -521.26348 -0.012924155 -1.6287695 0.89525137 0.69474569 -521.26348 0 1288100 -521.26348 -521.26348 0.10860032 0.13479749 0.13285271 0.058150766 -521.26348 0 1288200 -521.26348 -521.26348 -0.0028238323 -0.0092886976 0.0017490339 -0.00093183329 -521.26348 0 1288300 -521.26348 -521.26348 -4.1620049e-05 6.5246441e-05 -0.00032883078 0.00013872419 -521.26348 0 1288400 -521.26348 -521.26348 -4.4919764e-08 6.8113013e-07 1.3660469e-06 -2.1819363e-06 -521.26348 0 1288439 -521.26348 -521.26348 2.2723048e-08 -2.6622657e-08 3.1827877e-08 6.2963924e-08 -521.26348 0 Loop time of 0.819314 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.259100144 -521.263484233 -521.263484233 Force two-norm initial, final = 0.796537 5.70509e-11 Force max component initial, final = 0.744557 4.70721e-11 Final line search alpha, max atom move = 1 4.70721e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67024 | 0.67024 | 0.67024 | 0.0 | 81.80 Neigh | 0.052973 | 0.052973 | 0.052973 | 0.0 | 6.47 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 3.01 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.07061 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288439 -521.24019 -521.24019 238.05196 -124.74606 -15.967159 854.86909 -521.24019 0 1288500 -521.24371 -521.24371 106.11119 77.559035 184.3913 56.383224 -521.24371 0 1288600 -521.24378 -521.24378 -0.74802709 -0.93365832 -0.87360277 -0.43682017 -521.24378 0 1288700 -521.24378 -521.24378 -0.6338685 -0.79145324 -0.54084677 -0.5693055 -521.24378 0 1288800 -521.24378 -521.24378 -0.20453169 -0.42896105 0.30775704 -0.49239107 -521.24378 0 1288900 -521.24378 -521.24378 -0.013784486 -0.17492075 -0.060777156 0.19434445 -521.24378 0 1289000 -521.24378 -521.24378 -0.00087427919 0.058539001 -0.0076139943 -0.053547844 -521.24378 0 1289078 -521.24378 -521.24378 0.0067722112 -0.019607685 -0.014677572 0.05460189 -521.24378 0 Loop time of 0.840194 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.240188775 -521.243777749 -521.243777749 Force two-norm initial, final = 0.693896 8.17681e-05 Force max component initial, final = 0.639297 4.08291e-05 Final line search alpha, max atom move = 1 4.08291e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70374 | 0.70374 | 0.70374 | 0.0 | 83.76 Neigh | 0.035739 | 0.035739 | 0.035739 | 0.0 | 4.25 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.07505 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289078 -521.21718 -521.21718 66.610133 -347.00404 -70.583745 617.41818 -521.21718 0 1289100 -521.21955 -521.21955 -72.319142 -181.50272 -18.492912 -16.961797 -521.21955 0 1289200 -521.21969 -521.21969 4.03839 9.2068459 5.2605872 -2.352263 -521.21969 0 1289300 -521.21969 -521.21969 2.6217767 -1.0718082 4.3006054 4.6365329 -521.21969 0 1289400 -521.2197 -521.2197 2.0857529 0.98190964 0.55073613 4.7246128 -521.2197 0 1289500 -521.2197 -521.2197 1.9295762 1.9925414 1.482305 2.3138823 -521.2197 0 1289600 -521.2197 -521.2197 -0.021117978 -0.049092729 -0.023725608 0.0094644039 -521.2197 0 1289700 -521.2197 -521.2197 -0.13495477 -0.18197238 -0.15999096 -0.062900967 -521.2197 0 1289717 -521.2197 -521.2197 0.0035398136 0.043525159 -0.04993134 0.017025621 -521.2197 0 Loop time of 0.841932 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.217181514 -521.219698724 -521.219698724 Force two-norm initial, final = 0.575874 6.76042e-05 Force max component initial, final = 0.461805 3.73506e-05 Final line search alpha, max atom move = 1 3.73506e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70859 | 0.70859 | 0.70859 | 0.0 | 84.16 Neigh | 0.032265 | 0.032265 | 0.032265 | 0.0 | 3.83 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.92 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.07559 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1289717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289717 -521.19053 -521.19053 -38.449983 -419.75271 -97.29602 401.69878 -521.19053 0 1289800 -521.19221 -521.19221 23.504844 -6.4594947 5.9396115 71.034417 -521.19221 0 1289900 -521.19222 -521.19222 -0.034333216 0.00051270961 -0.013820891 -0.089691467 -521.19222 0 1290000 -521.19222 -521.19222 5.6972482e-05 -0.004682144 0.0052145982 -0.00036153679 -521.19222 0 1290100 -521.19222 -521.19222 -6.1442032e-06 -8.7671979e-06 -1.3042102e-05 3.3766899e-06 -521.19222 0 1290200 -521.19222 -521.19222 7.3294967e-10 -9.3174672e-11 4.5507547e-09 -2.258731e-09 -521.19222 0 1290218 -521.19222 -521.19222 -1.7322139e-08 -1.4366611e-08 -6.6827484e-09 -3.0917059e-08 -521.19222 0 Loop time of 0.670475 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.190532122 -521.192220701 -521.192220701 Force two-norm initial, final = 0.478884 2.61663e-11 Force max component initial, final = 0.313995 2.31252e-11 Final line search alpha, max atom move = 1 2.31252e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55649 | 0.55649 | 0.55649 | 0.0 | 83.00 Neigh | 0.033517 | 0.033517 | 0.033517 | 0.0 | 5.00 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.05976 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290218 -521.16054 -521.16054 -68.4992 -381.44016 -106.71547 282.65803 -521.16054 0 1290300 -521.16168 -521.16168 4.8218377 4.7321499 11.370041 -1.6366781 -521.16168 0 1290400 -521.16168 -521.16168 -1.7517796 -2.4261476 -0.93544952 -1.8937419 -521.16168 0 1290500 -521.16168 -521.16168 -0.38354856 -1.056412 -0.30586383 0.21163011 -521.16168 0 1290600 -521.16168 -521.16168 0.54531685 -0.30243127 1.2055337 0.73284813 -521.16168 0 1290700 -521.16168 -521.16168 0.041459964 0.045241661 0.043831684 0.035306548 -521.16168 0 1290800 -521.16168 -521.16168 0.038363573 0.039240378 0.10710341 -0.031253074 -521.16168 0 1290900 -521.16168 -521.16168 0.1187022 0.12015764 0.051233106 0.18471586 -521.16168 0 1291000 -521.16168 -521.16168 -0.00017734452 0.00044093013 -0.00023634505 -0.00073661862 -521.16168 0 1291100 -521.16168 -521.16168 3.685768e-08 -1.365678e-07 8.9282798e-08 1.5785804e-07 -521.16168 0 1291197 -521.16168 -521.16168 -3.2507968e-09 -8.5302606e-09 6.0172604e-09 -7.2393903e-09 -521.16168 0 Loop time of 1.24885 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.160539671 -521.161681984 -521.161681984 Force two-norm initial, final = 0.39688 1.24528e-11 Force max component initial, final = 0.285355 6.38239e-12 Final line search alpha, max atom move = 1 6.38239e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 85.74 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 2.16 Comm | 0.035581 | 0.035581 | 0.035581 | 0.0 | 2.85 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.10 Other | | 0.1141 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1291197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291197 -521.12857 -521.12857 -58.129266 -334.03266 -118.48364 278.1285 -521.12857 0 1291200 -521.12867 -521.12867 -76.294958 352.24443 74.056303 -655.1856 -521.12867 0 1291300 -521.12933 -521.12933 1.5313625 1.3864654 1.6710697 1.5365525 -521.12933 0 1291400 -521.12934 -521.12934 -0.332781 -0.47516899 0.34910384 -0.87227784 -521.12934 0 1291500 -521.12934 -521.12934 -0.16570842 -0.17501157 0.064175767 -0.38628945 -521.12934 0 1291600 -521.12934 -521.12934 -0.0020304663 -0.028854344 -0.018065106 0.040828051 -521.12934 0 1291700 -521.12934 -521.12934 -0.0092455384 -0.009178333 -0.006663783 -0.011894499 -521.12934 0 1291798 -521.12934 -521.12934 2.5269695e-06 0.00019648193 -0.00021643546 2.7534435e-05 -521.12934 0 Loop time of 0.783354 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.12856627 -521.12933539 -521.12933539 Force two-norm initial, final = 0.36017 6.72789e-07 Force max component initial, final = 0.249902 2.03957e-07 Final line search alpha, max atom move = 1 2.03957e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65751 | 0.65751 | 0.65751 | 0.0 | 83.93 Neigh | 0.031101 | 0.031101 | 0.031101 | 0.0 | 3.97 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.07067 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1291798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291798 -521.09782 -521.09782 -15.06103 -278.54589 -128.03651 361.39931 -521.09782 0 1291800 -521.09785 -521.09785 -101.49038 -81.268706 -95.783006 -127.41941 -521.09785 0 1291900 -521.09835 -521.09835 -0.31166726 -0.71265479 -1.3934126 1.1710657 -521.09835 0 1292000 -521.09835 -521.09835 0.081693115 0.012175801 0.056382177 0.17652137 -521.09835 0 1292100 -521.09835 -521.09835 2.6490998e-08 3.5175433e-07 4.1074817e-07 -6.830295e-07 -521.09835 0 1292163 -521.09835 -521.09835 -2.275884e-08 1.0358902e-08 2.052897e-08 -9.9164392e-08 -521.09835 0 Loop time of 0.493488 on 1 procs for 365 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 = -521.097817403 -521.098347255 -521.098347255 Force two-norm initial, final = 0.367008 8.10474e-11 Force max component initial, final = 0.270387 7.41846e-11 Final line search alpha, max atom move = 1 7.41846e-11 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40165 | 0.40165 | 0.40165 | 0.0 | 81.39 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 6.76 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.0428 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1292163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292163 -521.07287 -521.07287 91.832334 -111.30835 -102.91903 489.72438 -521.07287 0 1292200 -521.07327 -521.07327 -56.605581 -99.105348 35.391569 -106.10296 -521.07327 0 1292300 -521.07331 -521.07331 4.5941477 7.282175 1.0881818 5.4120863 -521.07331 0 1292400 -521.07331 -521.07331 0.057190263 0.04664924 0.029744605 0.095176945 -521.07331 0 1292500 -521.07331 -521.07331 0.0099970441 0.01168046 0.011282067 0.0070286047 -521.07331 0 1292600 -521.07331 -521.07331 -6.3200436e-05 -5.3157587e-05 -5.5448223e-05 -8.0995497e-05 -521.07331 0 1292700 -521.07331 -521.07331 -5.8470301e-08 -4.5441786e-08 -3.5111234e-08 -9.4857882e-08 -521.07331 0 1292768 -521.07331 -521.07331 -7.9616369e-09 -1.1017257e-08 -7.6018766e-09 -5.2657773e-09 -521.07331 0 Loop time of 0.794674 on 1 procs for 605 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 = -521.072869999 -521.073306404 -521.073306404 Force two-norm initial, final = 0.38995 1.24204e-11 Force max component initial, final = 0.366414 8.24409e-12 Final line search alpha, max atom move = 1 8.24409e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6649 | 0.6649 | 0.6649 | 0.0 | 83.67 Neigh | 0.034788 | 0.034788 | 0.034788 | 0.0 | 4.38 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.07073 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1292768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292768 -521.05834 -521.05834 270.44446 225.77349 -22.215335 607.77523 -521.05834 0 1292800 -521.05873 -521.05873 -21.767655 -39.797342 1.0413505 -26.546973 -521.05873 0 1292900 -521.05878 -521.05878 -3.9200796 -2.8952187 0.40384171 -9.2688619 -521.05878 0 1293000 -521.05878 -521.05878 -2.4407519 -1.9414357 -0.88623065 -4.4945894 -521.05878 0 1293100 -521.05879 -521.05879 -1.2030988 -1.849712 -2.1185437 0.35895947 -521.05879 0 1293200 -521.05879 -521.05879 -0.34296787 -0.49313554 -0.51746052 -0.018307544 -521.05879 0 1293300 -521.05879 -521.05879 -0.41707506 -0.22780319 -0.49892311 -0.52449888 -521.05879 0 1293400 -521.05879 -521.05879 -0.51227236 -0.26896029 -0.78846552 -0.47939128 -521.05879 0 1293500 -521.05879 -521.05879 -0.028719571 0.0054786654 -0.10167156 0.010034181 -521.05879 0 1293600 -521.05879 -521.05879 -0.17925546 -0.097773015 -0.26507316 -0.1749202 -521.05879 0 1293627 -521.05879 -521.05879 0.014565602 -0.049442077 0.036976023 0.056162859 -521.05879 0 Loop time of 1.10669 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.058342123 -521.058785922 -521.058785922 Force two-norm initial, final = 0.489001 6.59083e-05 Force max component initial, final = 0.454774 4.20229e-05 Final line search alpha, max atom move = 1 4.20229e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93112 | 0.93112 | 0.93112 | 0.0 | 84.14 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 3.80 Comm | 0.03268 | 0.03268 | 0.03268 | 0.0 | 2.95 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.09 Other | | 0.09958 | | | 9.00 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: 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 = 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 : 1293627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293627 -521.05707 -521.05707 422.75369 584.28284 68.926436 615.05181 -521.05707 0 1293700 -521.05745 -521.05745 -2.5083392 -2.4239046 -2.1311388 -2.9699743 -521.05745 0 1293800 -521.05746 -521.05746 0.022566853 0.077030295 0.0057945283 -0.015124266 -521.05746 0 1293900 -521.05746 -521.05746 0.0087573925 0.0083610994 0.0093490386 0.0085620396 -521.05746 0 1294000 -521.05746 -521.05746 -0.00021336064 -0.00071167241 -0.00080001901 0.00087160951 -521.05746 0 1294025 -521.05746 -521.05746 1.3337359e-05 -8.7090405e-05 0.00019282671 -6.5724231e-05 -521.05746 0 Loop time of 0.577272 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.057073995 -521.05746085 -521.05746085 Force two-norm initial, final = 0.638914 2.09689e-07 Force max component initial, final = 0.460274 1.44336e-07 Final line search alpha, max atom move = 1 1.44336e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44845 | 0.44845 | 0.44845 | 0.0 | 77.69 Neigh | 0.0612 | 0.0612 | 0.0612 | 0.0 | 10.60 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 3.21 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04855 | | | 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: 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 = 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 : 1294025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294025 -521.06826 -521.06826 402.21541 708.40138 88.546181 409.69866 -521.06826 0 1294100 -521.06845 -521.06845 34.67242 36.997512 44.412176 22.607573 -521.06845 0 1294200 -521.06846 -521.06846 -0.17853874 -0.49278552 -0.075745006 0.032914293 -521.06846 0 1294300 -521.06846 -521.06846 0.06592856 -0.16616877 0.03697534 0.32697911 -521.06846 0 1294400 -521.06846 -521.06846 0.12328372 0.0043342071 0.072462276 0.29305469 -521.06846 0 1294500 -521.06846 -521.06846 -0.016384098 -0.019409086 -0.015210793 -0.014532415 -521.06846 0 1294522 -521.06846 -521.06846 -0.00189884 -0.0041370792 -0.00059910127 -0.00096033952 -521.06846 0 Loop time of 0.639257 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.06825893 -521.06845712 -521.06845712 Force two-norm initial, final = 0.617497 4.50126e-06 Force max component initial, final = 0.530212 3.09633e-06 Final line search alpha, max atom move = 1 3.09633e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54213 | 0.54213 | 0.54213 | 0.0 | 84.81 Neigh | 0.019835 | 0.019835 | 0.019835 | 0.0 | 3.10 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 2.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05808 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1294522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294522 -521.08781 -521.08781 196.52655 550.07643 20.057013 19.446203 -521.08781 0 1294600 -521.08808 -521.08808 -1.0501537 -1.2099358 -0.71294951 -1.2275759 -521.08808 0 1294700 -521.08808 -521.08808 -0.13321996 0.24546591 -0.64016335 -0.0049624387 -521.08808 0 1294800 -521.08808 -521.08808 -0.00042778251 -0.0064752921 0.0020246072 0.0031673374 -521.08808 0 1294900 -521.08808 -521.08808 5.3519663e-06 -0.00010634824 -3.8249958e-05 0.0001606541 -521.08808 0 1295000 -521.08808 -521.08808 -7.0535566e-08 -7.1661386e-08 -3.0614934e-08 -1.0933038e-07 -521.08808 0 1295022 -521.08808 -521.08808 -6.123299e-09 8.4364377e-09 -2.5799177e-09 -2.4226417e-08 -521.08808 0 Loop time of 0.632982 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.087809355 -521.08808158 -521.08808158 Force two-norm initial, final = 0.418159 2.04051e-11 Force max component initial, final = 0.41176 1.81361e-11 Final line search alpha, max atom move = 1 1.81361e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53494 | 0.53494 | 0.53494 | 0.0 | 84.51 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 3.37 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.05763 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 1295022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295022 -521.1122 -521.1122 -57.145014 314.81329 -76.341056 -409.90727 -521.1122 0 1295100 -521.11316 -521.11316 -30.487381 -33.727548 -34.811733 -22.922861 -521.11316 0 1295200 -521.11318 -521.11318 -1.8810422 -1.193013 -4.5905231 0.14040945 -521.11318 0 1295300 -521.11318 -521.11318 -0.62546688 -1.0486205 -0.65587958 -0.17190057 -521.11318 0 1295400 -521.11318 -521.11318 -0.29621191 -0.20381317 -0.77213837 0.087315814 -521.11318 0 1295437 -521.11318 -521.11318 0.028391999 0.0689769 0.037560656 -0.021361558 -521.11318 0 Loop time of 0.559304 on 1 procs for 415 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 = -521.112201331 -521.113179604 -521.113179604 Force two-norm initial, final = 0.408738 0.000153627 Force max component initial, final = 0.306842 5.16233e-05 Final line search alpha, max atom move = 1 5.16233e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45261 | 0.45261 | 0.45261 | 0.0 | 80.92 Neigh | 0.040034 | 0.040034 | 0.040034 | 0.0 | 7.16 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.08 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.08 Other | | 0.04888 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 1295437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295437 -521.14118 -521.14118 -233.18455 190.89331 -137.05118 -753.39579 -521.14118 0 1295500 -521.14321 -521.14321 22.431732 17.739615 39.850533 9.705048 -521.14321 0 1295600 -521.14325 -521.14325 0.064801309 0.29115199 0.30718036 -0.40392843 -521.14325 0 1295700 -521.14325 -521.14325 -0.013478989 -0.013742524 -0.0061834611 -0.020510982 -521.14325 0 1295800 -521.14325 -521.14325 -2.0750316e-05 -0.0032491279 0.0030240986 0.00016277836 -521.14325 0 1295900 -521.14325 -521.14325 2.5482278e-07 2.3562012e-07 2.6368405e-07 2.6516415e-07 -521.14325 0 1295980 -521.14325 -521.14325 1.2398912e-07 1.746652e-08 1.9553287e-07 1.5896798e-07 -521.14325 0 Loop time of 0.698398 on 1 procs for 543 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 = -521.141175031 -521.143252839 -521.143252839 Force two-norm initial, final = 0.612808 1.89241e-10 Force max component initial, final = 0.56391 1.4633e-10 Final line search alpha, max atom move = 1 1.4633e-10 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57369 | 0.57369 | 0.57369 | 0.0 | 82.14 Neigh | 0.040971 | 0.040971 | 0.040971 | 0.0 | 5.87 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 3.03 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.06179 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1295980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295980 -521.17615 -521.17615 -308.50484 178.53974 -140.83574 -963.21851 -521.17615 0 1296000 -521.17869 -521.17869 386.71336 395.17075 49.120962 715.84837 -521.17869 0 1296100 -521.17924 -521.17924 2.6526229 9.2801288 4.4675401 -5.7898001 -521.17924 0 1296200 -521.17925 -521.17925 3.129199 2.9743416 3.7896656 2.6235899 -521.17925 0 1296239 -521.17925 -521.17925 0.11426248 0.095430416 0.11844267 0.12891435 -521.17925 0 Loop time of 0.363663 on 1 procs for 259 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.176146596 -521.179250418 -521.179250418 Force two-norm initial, final = 0.766396 0.000155137 Force max component initial, final = 0.720831 9.64842e-05 Final line search alpha, max atom move = 1 9.64842e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27144 | 0.27144 | 0.27144 | 0.0 | 74.64 Neigh | 0.050699 | 0.050699 | 0.050699 | 0.0 | 13.94 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 3.35 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.08 Other | | 0.02899 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1296239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296239 -521.21708 -521.21708 -340.27403 145.24646 -111.25162 -1054.8169 -521.21708 0 1296300 -521.22087 -521.22087 2.9141569 11.80231 0.7348478 -3.7946868 -521.22087 0 1296400 -521.22095 -521.22095 1.514453 2.2561163 2.2427734 0.044469534 -521.22095 0 1296500 -521.22095 -521.22095 0.20871286 0.19459722 0.66178023 -0.23023889 -521.22095 0 1296600 -521.22095 -521.22095 0.0036895982 0.0056157571 0.0017525197 0.003700518 -521.22095 0 1296642 -521.22095 -521.22095 0.00021411852 0.0039857236 -0.0013809128 -0.0019624553 -521.22095 0 Loop time of 0.577722 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.217078518 -521.220947739 -521.220947739 Force two-norm initial, final = 0.831648 1.79871e-05 Force max component initial, final = 0.789204 4.49299e-06 Final line search alpha, max atom move = 1 4.49299e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44165 | 0.44165 | 0.44165 | 0.0 | 76.45 Neigh | 0.067815 | 0.067815 | 0.067815 | 0.0 | 11.74 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 3.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04854 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296642 -521.26104 -521.26104 -383.73822 9.7326124 -82.190494 -1078.7568 -521.26104 0 1296700 -521.2654 -521.2654 -8.6154037 -7.3000587 -11.36688 -7.1792721 -521.2654 0 1296800 -521.26546 -521.26546 -2.7327672 -5.3650537 -1.2374031 -1.5958449 -521.26546 0 1296900 -521.26547 -521.26547 -0.022300775 -0.026959953 -0.030867256 -0.0090751153 -521.26547 0 1297000 -521.26547 -521.26547 0.025050263 0.15272686 0.062023512 -0.13959959 -521.26547 0 1297100 -521.26547 -521.26547 -5.2054615e-05 -5.444229e-05 -5.0772322e-05 -5.0949232e-05 -521.26547 0 1297197 -521.26547 -521.26547 2.0043675e-08 3.8258294e-08 3.8305244e-08 -1.6432513e-08 -521.26547 0 Loop time of 0.71402 on 1 procs for 555 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 = -521.261036874 -521.265465271 -521.265465271 Force two-norm initial, final = 0.845639 5.468e-11 Force max component initial, final = 0.806925 2.8645e-11 Final line search alpha, max atom move = 1 2.8645e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 81.02 Neigh | 0.050449 | 0.050449 | 0.050449 | 0.0 | 7.07 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 3.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06219 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1297197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297197 -521.30346 -521.30346 -415.25086 -128.97535 -57.488695 -1059.2886 -521.30346 0 1297200 -521.30367 -521.30367 500.72517 288.51942 240.16573 973.49035 -521.30367 0 1297300 -521.30809 -521.30809 -17.76239 -19.956418 -16.47569 -16.855061 -521.30809 0 1297400 -521.30813 -521.30813 -6.1229205 -7.5721129 -4.2424703 -6.5541784 -521.30813 0 1297500 -521.30813 -521.30813 0.15297341 0.12309368 0.15728576 0.1785408 -521.30813 0 1297549 -521.30813 -521.30813 -0.04197131 0.028204742 -0.23382001 0.079701334 -521.30813 0 Loop time of 0.497384 on 1 procs for 352 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 = -521.303461605 -521.308130636 -521.308130636 Force two-norm initial, final = 0.838983 0.000202512 Force max component initial, final = 0.792167 0.000174806 Final line search alpha, max atom move = 1 0.000174806 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38089 | 0.38089 | 0.38089 | 0.0 | 76.58 Neigh | 0.058144 | 0.058144 | 0.058144 | 0.0 | 11.69 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 3.32 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.08 Other | | 0.04135 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297549 -521.34046 -521.34046 -392.75529 -141.2122 -23.248686 -1013.805 -521.34046 0 1297600 -521.34478 -521.34478 -109.20156 -87.844544 -150.7358 -89.024325 -521.34478 0 1297700 -521.34489 -521.34489 -0.46589786 -0.8788325 -0.82344877 0.30458769 -521.34489 0 1297800 -521.34489 -521.34489 -0.46126007 -0.50406636 -1.2718998 0.39218597 -521.34489 0 1297900 -521.34489 -521.34489 -0.22060898 -0.18053639 -0.47655243 -0.004738113 -521.34489 0 1298000 -521.34489 -521.34489 -0.00022316605 -0.0016764348 0.0013397714 -0.00033283477 -521.34489 0 1298100 -521.34489 -521.34489 -1.1218744e-05 -1.162203e-05 -1.4781648e-05 -7.2525555e-06 -521.34489 0 1298200 -521.34489 -521.34489 -3.8083218e-08 -4.1676496e-07 -6.9091353e-08 3.7160666e-07 -521.34489 0 1298269 -521.34489 -521.34489 6.2383299e-08 6.0603512e-08 5.5197033e-08 7.1349352e-08 -521.34489 0 Loop time of 0.924663 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.34045974 -521.344894515 -521.344894515 Force two-norm initial, final = 0.8043 8.26511e-11 Force max component initial, final = 0.757962 5.33491e-11 Final line search alpha, max atom move = 1 5.33491e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76493 | 0.76493 | 0.76493 | 0.0 | 82.73 Neigh | 0.048052 | 0.048052 | 0.048052 | 0.0 | 5.20 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 3.02 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.08276 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1298269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298269 -521.37112 -521.37112 -340.51118 -78.843434 37.643482 -980.3336 -521.37112 0 1298300 -521.37469 -521.37469 -285.68681 -343.87708 -268.86209 -244.32126 -521.37469 0 1298400 -521.37496 -521.37496 2.968865 5.8842968 -0.70948401 3.7317821 -521.37496 0 1298500 -521.37496 -521.37496 1.7155518 3.7072924 0.23266344 1.2066996 -521.37496 0 1298600 -521.37496 -521.37496 1.2616289 2.6595046 0.60866049 0.51672165 -521.37496 0 1298700 -521.37496 -521.37496 1.029191 -0.41557626 1.4681765 2.0349727 -521.37496 0 1298800 -521.37496 -521.37496 0.79795015 0.58525984 0.40816363 1.400427 -521.37496 0 1298900 -521.37496 -521.37496 1.3584611 1.9370998 2.7322828 -0.59399948 -521.37496 0 1299000 -521.37496 -521.37496 -0.060035535 -0.028273608 -0.10754915 -0.044283848 -521.37496 0 1299100 -521.37496 -521.37496 -0.078816115 -0.10265665 -0.071256116 -0.062535576 -521.37496 0 1299200 -521.37496 -521.37496 -0.03451765 -0.061601286 -0.0091627764 -0.032788888 -521.37496 0 1299300 -521.37496 -521.37496 -0.030205317 -0.065334021 0.018239338 -0.043521267 -521.37496 0 1299400 -521.37496 -521.37496 -0.00014973765 0.00089588428 0.0014305024 -0.0027755997 -521.37496 0 1299500 -521.37496 -521.37496 -1.7601526e-06 -1.3766633e-06 -1.9776108e-06 -1.9261837e-06 -521.37496 0 1299579 -521.37496 -521.37496 -2.4087339e-08 -3.3945463e-08 1.9602384e-09 -4.0276791e-08 -521.37496 0 Loop time of 1.6561 on 1 procs for 1310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.371116737 -521.374964714 -521.374964714 Force two-norm initial, final = 0.768189 4.00463e-11 Force max component initial, final = 0.732755 3.01088e-11 Final line search alpha, max atom move = 1 3.01088e-11 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 84.44 Neigh | 0.055436 | 0.055436 | 0.055436 | 0.0 | 3.35 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 2.94 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.02 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.09 Other | | 0.1519 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299579 -521.39851 -521.39851 -355.01641 -206.05541 120.13773 -979.13155 -521.39851 0 1299600 -521.40113 -521.40113 52.949938 37.154834 38.694127 83.000854 -521.40113 0 1299700 -521.4017 -521.4017 -40.027077 -31.328628 -76.106446 -12.646158 -521.4017 0 1299800 -521.40171 -521.40171 -1.4218294 -0.68216624 -1.8837434 -1.6995786 -521.40171 0 1299900 -521.40171 -521.40171 -0.82128431 -1.7432334 -0.79269842 0.072078888 -521.40171 0 1300000 -521.40171 -521.40171 -1.011195 -1.2184645 -0.85706303 -0.95805743 -521.40171 0 1300100 -521.40171 -521.40171 -0.014035038 0.041820382 -0.024570168 -0.059355328 -521.40171 0 1300200 -521.40171 -521.40171 0.017838642 0.0033585266 0.058528693 -0.008371294 -521.40171 0 1300300 -521.40171 -521.40171 0.059100579 0.053218371 0.067287724 0.056795642 -521.40171 0 1300400 -521.40171 -521.40171 1.2796773e-06 9.1113182e-06 -6.9853212e-06 1.713035e-06 -521.40171 0 1300465 -521.40171 -521.40171 2.4454682e-07 4.066802e-09 5.6261903e-07 1.6695464e-07 -521.40171 0 Loop time of 1.11795 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.398508053 -521.401713799 -521.401713799 Force two-norm initial, final = 0.776489 4.41263e-10 Force max component initial, final = 0.73168 4.20275e-10 Final line search alpha, max atom move = 1 4.20275e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94234 | 0.94234 | 0.94234 | 0.0 | 84.29 Neigh | 0.038163 | 0.038163 | 0.038163 | 0.0 | 3.41 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 2.99 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.1028 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1300465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300465 -521.42715 -521.42715 -451.89698 -595.73315 188.45773 -948.41553 -521.42715 0 1300500 -521.42937 -521.42937 110.10813 28.767285 -152.6717 454.2288 -521.42937 0 1300600 -521.4296 -521.4296 -0.052837464 -0.33418524 0.1276817 0.047991151 -521.4296 0 1300700 -521.4296 -521.4296 0.21555233 -0.40630773 1.893506 -0.84054132 -521.4296 0 1300800 -521.4296 -521.4296 -0.34712889 -0.18984174 0.01510256 -0.86664748 -521.4296 0 1300900 -521.4296 -521.4296 0.13114438 0.14083089 0.14364076 0.10896148 -521.4296 0 1301000 -521.4296 -521.4296 1.5585082e-05 1.8299552e-05 1.5992409e-05 1.2463283e-05 -521.4296 0 1301092 -521.4296 -521.4296 -2.4801831e-08 -5.541512e-08 5.900988e-08 -7.8000255e-08 -521.4296 0 Loop time of 0.810236 on 1 procs for 627 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 = -521.427151255 -521.429598153 -521.429598153 Force two-norm initial, final = 0.862423 8.65178e-11 Force max component initial, final = 0.708548 5.82766e-11 Final line search alpha, max atom move = 1 5.82766e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67501 | 0.67501 | 0.67501 | 0.0 | 83.31 Neigh | 0.036064 | 0.036064 | 0.036064 | 0.0 | 4.45 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 3.01 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.09 Other | | 0.07391 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1301092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301092 -521.45823 -521.45823 -469.76988 -903.5775 226.94085 -732.673 -521.45823 0 1301100 -521.45904 -521.45904 62.179052 108.84209 -25.150253 102.84532 -521.45904 0 1301200 -521.45947 -521.45947 2.3687269 36.591983 -24.319353 -5.166449 -521.45947 0 1301300 -521.45948 -521.45948 1.4371387 2.7681412 1.3363272 0.20694776 -521.45948 0 1301400 -521.45948 -521.45948 0.24117254 0.095999111 0.53163898 0.09587954 -521.45948 0 1301500 -521.45948 -521.45948 0.060527041 0.039556656 0.39251897 -0.2504945 -521.45948 0 1301600 -521.45948 -521.45948 -0.0052920462 -0.11803404 0.07700455 0.02515335 -521.45948 0 1301700 -521.45948 -521.45948 0.1314215 0.42834513 0.14383808 -0.1779187 -521.45948 0 1301800 -521.45948 -521.45948 -0.12995806 -0.1731066 -0.16613609 -0.050631494 -521.45948 0 1301900 -521.45948 -521.45948 -2.4888156e-05 -6.3778633e-05 2.5658879e-05 -3.6544715e-05 -521.45948 0 1301997 -521.45948 -521.45948 -1.2265454e-06 -4.347716e-07 1.3951687e-06 -4.6400333e-06 -521.45948 0 Loop time of 1.15322 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 = -521.458233061 -521.459480089 -521.459480089 Force two-norm initial, final = 0.891127 3.69168e-09 Force max component initial, final = 0.674871 3.46555e-09 Final line search alpha, max atom move = 1 3.46555e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98286 | 0.98286 | 0.98286 | 0.0 | 85.23 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 2.50 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 2.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.09 Other | | 0.1069 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1301997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301997 -521.48668 -521.48668 -281.01005 -796.34308 237.51286 -284.19992 -521.48668 0 1302000 -521.48676 -521.48676 -22.725982 7.4794481 -52.943235 -22.714159 -521.48676 0 1302100 -521.48693 -521.48693 -14.863425 -13.321485 -14.087974 -17.180817 -521.48693 0 1302200 -521.48693 -521.48693 -0.63541898 -0.42614888 -0.53517454 -0.94493352 -521.48693 0 1302300 -521.48693 -521.48693 -0.54504898 -0.21716729 -0.66446711 -0.75351255 -521.48693 0 1302400 -521.48693 -521.48693 0.0021155406 0.024364581 -0.019239886 0.0012219268 -521.48693 0 1302500 -521.48693 -521.48693 -5.974019e-05 -0.00010867084 -3.1600317e-05 -3.894941e-05 -521.48693 0 1302528 -521.48693 -521.48693 -3.1491908e-07 -1.3975038e-06 -4.4298114e-07 8.9572764e-07 -521.48693 0 Loop time of 0.677751 on 1 procs for 531 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 = -521.486683614 -521.486934798 -521.486934798 Force two-norm initial, final = 0.656902 1.46024e-08 Force max component initial, final = 0.594649 2.87911e-09 Final line search alpha, max atom move = 1 2.87911e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56888 | 0.56888 | 0.56888 | 0.0 | 83.94 Neigh | 0.026505 | 0.026505 | 0.026505 | 0.0 | 3.91 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 2.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.06162 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1302528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302528 -521.50582 -521.50582 15.023401 -397.93232 214.96062 228.04191 -521.50582 0 1302600 -521.50623 -521.50623 -14.307885 -30.327463 -0.65137337 -11.944818 -521.50623 0 1302700 -521.50624 -521.50624 13.639694 17.077706 14.179038 9.6623382 -521.50624 0 1302800 -521.50624 -521.50624 0.56919156 1.5325602 -0.61226554 0.78727999 -521.50624 0 1302900 -521.50624 -521.50624 -0.012085468 -0.0092154679 -0.01004591 -0.016995026 -521.50624 0 1303000 -521.50624 -521.50624 0.00012094972 -0.00064723666 5.4314145e-05 0.00095577169 -521.50624 0 1303100 -521.50624 -521.50624 -0.00019186563 0.0015884354 -0.0036270732 0.0014630409 -521.50624 0 1303200 -521.50624 -521.50624 4.6383789e-06 5.0031175e-05 4.4025491e-05 -8.0141529e-05 -521.50624 0 1303259 -521.50624 -521.50624 3.2804967e-06 3.241728e-06 3.3115157e-06 3.2882465e-06 -521.50624 0 Loop time of 0.921758 on 1 procs for 731 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 = -521.505824192 -521.506238578 -521.506238578 Force two-norm initial, final = 0.386819 5.36794e-09 Force max component initial, final = 0.297118 2.47244e-09 Final line search alpha, max atom move = 1 2.47244e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 85.73 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 1.99 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.10 Other | | 0.08577 | | | 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: 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 = 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 : 1303259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303259 -521.5123 -521.5123 270.64674 26.626846 155.14275 630.17063 -521.5123 0 1303300 -521.51358 -521.51358 -4.9650195 -13.492269 -15.402804 14.000015 -521.51358 0 1303400 -521.51364 -521.51364 -0.51002712 -0.45808221 -0.33962164 -0.7323775 -521.51364 0 1303500 -521.51364 -521.51364 -1.1594829 -0.61476443 -0.58468382 -2.2790005 -521.51364 0 1303600 -521.51364 -521.51364 -0.18572527 -0.20672914 -0.25161157 -0.098835091 -521.51364 0 1303700 -521.51364 -521.51364 0.099091855 0.10134074 0.053264739 0.14267008 -521.51364 0 1303798 -521.51364 -521.51364 0.068500281 0.064992714 0.076227329 0.064280799 -521.51364 0 Loop time of 0.692059 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.51230443 -521.51363965 -521.51363965 Force two-norm initial, final = 0.507153 0.000100507 Force max component initial, final = 0.470538 5.69246e-05 Final line search alpha, max atom move = 1 5.69246e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56447 | 0.56447 | 0.56447 | 0.0 | 81.56 Neigh | 0.044058 | 0.044058 | 0.044058 | 0.0 | 6.37 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 3.12 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.06122 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1303798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303798 -521.55023 -521.55023 -682.68892 -362.12042 -427.82632 -1258.12 -521.55023 0 1303800 -521.55037 -521.55037 -82.640246 -146.78531 -126.84745 25.712016 -521.55037 0 1303900 -521.55339 -521.55339 26.463891 36.644565 45.330719 -2.5836104 -521.55339 0 1304000 -521.5534 -521.5534 -0.59626855 -0.48790887 -0.53699251 -0.76390427 -521.5534 0 1304100 -521.5534 -521.5534 -0.2010568 0.11940279 -0.16177344 -0.56079973 -521.5534 0 1304200 -521.5534 -521.5534 0.012422769 0.04399291 -0.023269668 0.016545064 -521.5534 0 1304300 -521.5534 -521.5534 3.8166893e-06 9.4987614e-06 -3.7761859e-06 5.7274926e-06 -521.5534 0 1304400 -521.5534 -521.5534 4.1637214e-09 1.0009509e-08 1.4947112e-10 2.3321844e-09 -521.5534 0 Loop time of 0.811914 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.550231093 -521.553399294 -521.553399294 Force two-norm initial, final = 1.04683 9.95541e-12 Force max component initial, final = 0.939539 7.47235e-12 Final line search alpha, max atom move = 1 7.47235e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65482 | 0.65482 | 0.65482 | 0.0 | 80.65 Neigh | 0.059109 | 0.059109 | 0.059109 | 0.0 | 7.28 Comm | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.11 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.07191 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304400 -521.53873 -521.53873 567.19362 453.21823 212.743 1035.6196 -521.53873 0 1304500 -521.54116 -521.54116 -4.564821 -5.5641685 -5.3447151 -2.7855796 -521.54116 0 1304600 -521.54116 -521.54116 -1.3666664 -0.8899994 -2.5347722 -0.67522747 -521.54116 0 1304700 -521.54116 -521.54116 -1.0191644 -0.71013458 -1.8599873 -0.48737142 -521.54116 0 1304800 -521.54116 -521.54116 2.2280386 2.9226488 2.393645 1.3678219 -521.54116 0 1304900 -521.54116 -521.54116 0.0041172035 0.0048782048 -0.0092153026 0.016688708 -521.54116 0 1305000 -521.54116 -521.54116 -0.00014838891 -1.703083e-05 -0.00016348862 -0.00026464727 -521.54116 0 1305100 -521.54116 -521.54116 1.1341249e-08 1.2004316e-08 1.1582588e-08 1.0436843e-08 -521.54116 0 1305164 -521.54116 -521.54116 8.1826182e-09 1.5826351e-08 5.3950223e-09 3.3264819e-09 -521.54116 0 Loop time of 0.984976 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.538725039 -521.541164893 -521.541164893 Force two-norm initial, final = 0.880467 1.29403e-11 Force max component initial, final = 0.773167 1.1818e-11 Final line search alpha, max atom move = 1 1.1818e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81761 | 0.81761 | 0.81761 | 0.0 | 83.01 Neigh | 0.047997 | 0.047997 | 0.047997 | 0.0 | 4.87 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 3.00 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.08875 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1305164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305164 -521.50996 -521.50996 581.47063 469.43931 105.8955 1169.0771 -521.50996 0 1305200 -521.51267 -521.51267 0.85730951 41.351768 -34.869966 -3.9098734 -521.51267 0 1305300 -521.51283 -521.51283 15.31455 22.380574 9.5244606 14.038615 -521.51283 0 1305400 -521.51283 -521.51283 0.053219709 -0.59869111 0.9011479 -0.14279766 -521.51283 0 1305500 -521.51283 -521.51283 0.0022157543 0.0019160472 0.0017020637 0.0030291519 -521.51283 0 1305600 -521.51283 -521.51283 7.4722171e-08 8.8579679e-08 4.7875415e-08 8.7711418e-08 -521.51283 0 1305642 -521.51283 -521.51283 -8.1224596e-10 -6.5537229e-09 -1.1329912e-09 5.2499763e-09 -521.51283 0 Loop time of 0.643814 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.509962572 -521.512831722 -521.512831722 Force two-norm initial, final = 0.96675 7.92804e-12 Force max component initial, final = 0.872988 4.89484e-12 Final line search alpha, max atom move = 1 4.89484e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53044 | 0.53044 | 0.53044 | 0.0 | 82.39 Neigh | 0.035671 | 0.035671 | 0.035671 | 0.0 | 5.54 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.05748 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1305642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305642 -521.46944 -521.46944 570.80491 425.85105 65.110429 1221.4532 -521.46944 0 1305700 -521.47228 -521.47228 -79.871709 -15.726967 -28.854293 -195.03387 -521.47228 0 1305800 -521.47235 -521.47235 -0.19468411 -0.58238343 0.28201584 -0.28368474 -521.47235 0 1305900 -521.47235 -521.47235 -0.20204543 -0.60096949 -0.018717396 0.013550607 -521.47235 0 1306000 -521.47235 -521.47235 0.00033189742 0.00042682377 0.00025835728 0.00031051121 -521.47235 0 1306100 -521.47235 -521.47235 -4.7045549e-08 -4.265211e-07 3.0054786e-07 -1.5163411e-08 -521.47235 0 1306128 -521.47235 -521.47235 -2.0589572e-08 -1.2297701e-08 -3.1142871e-08 -1.8328145e-08 -521.47235 0 Loop time of 0.670396 on 1 procs for 486 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 = -521.469435878 -521.472350233 -521.472350233 Force two-norm initial, final = 0.988579 3.18845e-11 Force max component initial, final = 0.912298 2.32684e-11 Final line search alpha, max atom move = 1 2.32684e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53578 | 0.53578 | 0.53578 | 0.0 | 79.92 Neigh | 0.054539 | 0.054539 | 0.054539 | 0.0 | 8.14 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 3.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05852 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1306128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306128 -521.42351 -521.42351 599.91371 455.22001 125.59798 1218.9231 -521.42351 0 1306200 -521.4262 -521.4262 125.38281 182.37482 11.439928 182.33367 -521.4262 0 1306300 -521.42625 -521.42625 2.2200981 2.4601466 2.0792496 2.1208981 -521.42625 0 1306400 -521.42625 -521.42625 -1.9881024 -3.1530014 -2.8810543 0.069748635 -521.42625 0 1306500 -521.42625 -521.42625 0.00010258993 0.0045532692 0.00038918812 -0.0046346875 -521.42625 0 1306600 -521.42625 -521.42625 -1.6774491e-06 -2.8403536e-05 0.00030097925 -0.00027760806 -521.42625 0 1306700 -521.42625 -521.42625 -2.3431993e-07 8.608428e-09 -5.7539536e-07 -1.3617285e-07 -521.42625 0 1306756 -521.42625 -521.42625 -2.1896974e-08 -8.5194015e-09 -5.2880204e-08 -4.2913166e-09 -521.42625 0 Loop time of 0.838465 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 = -521.423506724 -521.426251536 -521.426251536 Force two-norm initial, final = 0.994884 5.92493e-11 Force max component initial, final = 0.910609 3.95186e-11 Final line search alpha, max atom move = 1 3.95186e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68549 | 0.68549 | 0.68549 | 0.0 | 81.76 Neigh | 0.052356 | 0.052356 | 0.052356 | 0.0 | 6.24 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.0743 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306756 -521.37909 -521.37909 609.9202 510.83234 222.29481 1096.6334 -521.37909 0 1306800 -521.38115 -521.38115 -140.8475 -133.61899 -165.54933 -123.37417 -521.38115 0 1306900 -521.38128 -521.38128 8.2443961 2.4916301 1.0318691 21.209689 -521.38128 0 1307000 -521.38128 -521.38128 -2.0434811 -0.49030556 -2.5993691 -3.0407685 -521.38128 0 1307100 -521.38128 -521.38128 -0.41893624 -0.044636075 -0.69891652 -0.51325612 -521.38128 0 1307200 -521.38128 -521.38128 -0.13487429 -0.073020493 -0.35450139 0.022899015 -521.38128 0 1307300 -521.38128 -521.38128 -0.44751222 -0.10578968 -0.23644827 -1.0002987 -521.38128 0 1307400 -521.38128 -521.38128 -0.093365044 -0.20346645 -0.025977757 -0.050650927 -521.38128 0 1307500 -521.38128 -521.38128 -0.21838004 -0.088479594 -0.38835239 -0.17830813 -521.38128 0 1307600 -521.38128 -521.38128 0.00041651037 -0.00088291677 -0.00095503612 0.003087484 -521.38128 0 1307700 -521.38128 -521.38128 5.3899371e-06 5.0306959e-06 7.1444822e-06 3.9946331e-06 -521.38128 0 1307800 -521.38128 -521.38128 1.5010567e-07 7.7703944e-08 3.448674e-07 2.7745664e-08 -521.38128 0 1307900 -521.38128 -521.38128 1.1524062e-08 -5.4077656e-09 2.9727002e-08 1.025295e-08 -521.38128 0 1307907 -521.38128 -521.38128 -1.6844167e-09 -1.9273453e-08 1.059339e-08 3.6268127e-09 -521.38128 0 Loop time of 1.4566 on 1 procs for 1151 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 = -521.379090991 -521.38128196 -521.38128196 Force two-norm initial, final = 0.933755 2.01136e-11 Force max component initial, final = 0.819445 1.44043e-11 Final line search alpha, max atom move = 1 1.44043e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 85.27 Neigh | 0.03793 | 0.03793 | 0.03793 | 0.0 | 2.60 Comm | 0.042149 | 0.042149 | 0.042149 | 0.0 | 2.89 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.03 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.09 Other | | 0.1327 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1307907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307907 -521.33999 -521.33999 504.40344 449.49934 251.8749 811.83609 -521.33999 0 1308000 -521.34123 -521.34123 24.105283 46.508696 9.8879552 15.919197 -521.34123 0 1308100 -521.34124 -521.34124 -2.4628439 -3.9683894 -3.7283676 0.30822529 -521.34124 0 1308200 -521.34124 -521.34124 0.001333289 0.00076190456 0.0052235359 -0.0019855735 -521.34124 0 1308300 -521.34124 -521.34124 6.9205603e-07 3.3242725e-06 -1.9898668e-06 7.4176247e-07 -521.34124 0 1308400 -521.34124 -521.34124 -7.737579e-09 -2.2600482e-09 -2.5347559e-10 -2.0699213e-08 -521.34124 0 1308487 -521.34124 -521.34124 7.0518046e-09 8.5976234e-09 2.2232858e-09 1.0334505e-08 -521.34124 0 Loop time of 0.750354 on 1 procs for 580 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 = -521.339989604 -521.341241101 -521.341241101 Force two-norm initial, final = 0.72898 1.44145e-11 Force max component initial, final = 0.606777 7.72423e-12 Final line search alpha, max atom move = 1 7.72423e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62474 | 0.62474 | 0.62474 | 0.0 | 83.26 Neigh | 0.035847 | 0.035847 | 0.035847 | 0.0 | 4.78 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 2.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.06687 | | | 8.91 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 = 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 : 1308487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308487 -521.30627 -521.30627 283.72395 227.88586 174.42743 448.85855 -521.30627 0 1308500 -521.30659 -521.30659 30.692409 61.984474 -48.872436 78.965189 -521.30659 0 1308600 -521.30667 -521.30667 13.798155 7.492899 7.0835067 26.81806 -521.30667 0 1308700 -521.30667 -521.30667 0.019431294 -0.016482262 0.043760597 0.031015547 -521.30667 0 1308800 -521.30667 -521.30667 0.010668178 -0.018185414 0.0072221975 0.042967751 -521.30667 0 1308853 -521.30667 -521.30667 -0.02280885 0.024794514 -0.05575538 -0.037465683 -521.30667 0 Loop time of 0.467187 on 1 procs for 366 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 = -521.306270756 -521.306671345 -521.306671345 Force two-norm initial, final = 0.403934 5.37905e-05 Force max component initial, final = 0.335547 4.16856e-05 Final line search alpha, max atom move = 1 4.16856e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38788 | 0.38788 | 0.38788 | 0.0 | 83.02 Neigh | 0.023997 | 0.023997 | 0.023997 | 0.0 | 5.14 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 2.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.08 Other | | 0.04096 | | | 8.77 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: 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 = 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 : 1308853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308853 -521.27745 -521.27745 63.561587 -22.504077 46.947289 166.24155 -521.27745 0 1308900 -521.27749 -521.27749 -2.146586 -0.56952653 -1.5425313 -4.3277002 -521.27749 0 1309000 -521.27749 -521.27749 0.40809421 0.62729047 0.66330562 -0.066313469 -521.27749 0 1309100 -521.27749 -521.27749 0.13905631 0.07346565 0.054628943 0.28907434 -521.27749 0 1309200 -521.27749 -521.27749 0.188282 0.2455714 0.21512444 0.10415016 -521.27749 0 1309300 -521.27749 -521.27749 -0.00025544207 -0.0016229885 0.0014667568 -0.00061009444 -521.27749 0 1309400 -521.27749 -521.27749 0.00075761198 0.00080673774 0.00071824954 0.00074784864 -521.27749 0 1309500 -521.27749 -521.27749 -2.360794e-07 1.0325455e-06 -3.2789434e-07 -1.4128894e-06 -521.27749 0 1309600 -521.27749 -521.27749 -1.1146052e-07 -1.2189345e-07 -1.0092868e-07 -1.1155943e-07 -521.27749 0 1309653 -521.27749 -521.27749 4.4007502e-09 6.8011274e-09 3.5964718e-09 2.8046515e-09 -521.27749 0 Loop time of 0.980657 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.277452393 -521.277492466 -521.277492466 Force two-norm initial, final = 0.131647 1.01497e-11 Force max component initial, final = 0.124288 5.08502e-12 Final line search alpha, max atom move = 1 5.08502e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84557 | 0.84557 | 0.84557 | 0.0 | 86.22 Neigh | 0.016665 | 0.016665 | 0.016665 | 0.0 | 1.70 Comm | 0.027767 | 0.027767 | 0.027767 | 0.0 | 2.83 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.08955 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1309653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309653 -521.25503 -521.25503 -50.970068 -151.01131 -55.895985 53.997096 -521.25503 0 1309700 -521.25509 -521.25509 3.7486712 -0.26885241 8.1438146 3.3710514 -521.25509 0 1309800 -521.25509 -521.25509 0.75228023 0.28944099 -0.17848692 2.1458866 -521.25509 0 1309900 -521.25509 -521.25509 0.55704302 1.1385136 0.25194186 0.28067357 -521.25509 0 1310000 -521.25509 -521.25509 0.18173745 0.12774502 0.49014394 -0.072676622 -521.25509 0 1310100 -521.25509 -521.25509 0.00043344257 -0.00053502136 0.0030872665 -0.0012519174 -521.25509 0 1310162 -521.25509 -521.25509 -1.0939407e-05 7.3574493e-05 -6.2469348e-05 -4.3923366e-05 -521.25509 0 Loop time of 0.624773 on 1 procs for 509 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 = -521.255029824 -521.255090935 -521.255090935 Force two-norm initial, final = 0.132195 8.22735e-08 Force max component initial, final = 0.112905 5.50098e-08 Final line search alpha, max atom move = 1 5.50098e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54112 | 0.54112 | 0.54112 | 0.0 | 86.61 Neigh | 0.0079277 | 0.0079277 | 0.0079277 | 0.0 | 1.27 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.0573 | | | 9.17 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 = 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 : 1310162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310162 -521.24177 -521.24177 -25.786399 -92.472511 -75.368867 90.482182 -521.24177 0 1310200 -521.24195 -521.24195 -14.566448 -20.575076 -17.314775 -5.8094929 -521.24195 0 1310300 -521.24196 -521.24196 -0.86592503 -1.2289773 -0.42801521 -0.94078256 -521.24196 0 1310400 -521.24196 -521.24196 -0.30294138 0.06497589 -0.22182172 -0.75197832 -521.24196 0 1310500 -521.24196 -521.24196 -0.059590326 -0.14782747 -0.034507793 0.0035642868 -521.24196 0 1310582 -521.24196 -521.24196 3.53417e-05 0.00056765698 -0.00036606893 -9.5562948e-05 -521.24196 0 Loop time of 0.532582 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.24176504 -521.241956428 -521.241956428 Force two-norm initial, final = 0.129449 1.01493e-06 Force max component initial, final = 0.0691361 4.24407e-07 Final line search alpha, max atom move = 1 4.24407e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45319 | 0.45319 | 0.45319 | 0.0 | 85.09 Neigh | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.85 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 2.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.04816 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310582 -521.23926 -521.23926 81.767609 81.719318 3.5080441 160.07547 -521.23926 0 1310600 -521.23955 -521.23955 -1.9166807 -1.7844302 -2.806809 -1.158803 -521.23955 0 1310700 -521.23955 -521.23955 0.31881373 0.38613718 0.29234226 0.27796176 -521.23955 0 1310800 -521.23955 -521.23955 0.070441064 0.070066414 0.093774981 0.047481797 -521.23955 0 1310900 -521.23955 -521.23955 0.0060713285 0.0084481007 0.0012810569 0.0084848279 -521.23955 0 1311000 -521.23955 -521.23955 5.2710953e-05 -1.4326861e-05 6.5389267e-05 0.00010707045 -521.23955 0 1311100 -521.23955 -521.23955 7.0401923e-08 1.5268645e-07 -3.3976291e-08 9.2495614e-08 -521.23955 0 1311106 -521.23955 -521.23955 -8.4492996e-07 -6.8044245e-07 -9.428003e-07 -9.1154713e-07 -521.23955 0 Loop time of 0.649213 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.239255011 -521.239549464 -521.239549464 Force two-norm initial, final = 0.157547 1.10486e-09 Force max component initial, final = 0.119675 7.04863e-10 Final line search alpha, max atom move = 1 7.04863e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56412 | 0.56412 | 0.56412 | 0.0 | 86.89 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.97 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05978 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1311106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311106 -521.24588 -521.24588 152.38114 194.9018 122.60441 139.63722 -521.24588 0 1311200 -521.24628 -521.24628 -2.5048444 -1.9782151 -0.50095162 -5.0353663 -521.24628 0 1311300 -521.24628 -521.24628 -0.0003010793 -0.0032152695 0.0075732461 -0.0052612145 -521.24628 0 1311400 -521.24628 -521.24628 -1.1064935e-05 -8.4530518e-06 -1.2061193e-05 -1.2680561e-05 -521.24628 0 1311500 -521.24628 -521.24628 -4.0475597e-08 -6.0002722e-08 1.3797065e-07 -1.9939472e-07 -521.24628 0 1311524 -521.24628 -521.24628 2.9316557e-09 1.0392821e-08 -2.0472276e-08 1.8874422e-08 -521.24628 0 Loop time of 0.523125 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 = -521.245881993 -521.246282542 -521.246282542 Force two-norm initial, final = 0.222004 2.47854e-11 Force max component initial, final = 0.145711 1.53052e-11 Final line search alpha, max atom move = 1 1.53052e-11 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45143 | 0.45143 | 0.45143 | 0.0 | 86.29 Neigh | 0.0082502 | 0.0082502 | 0.0082502 | 0.0 | 1.58 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.83 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04805 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1311524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311524 -521.25706 -521.25706 115.99834 147.40225 199.69425 0.89851276 -521.25706 0 1311600 -521.25766 -521.25766 -21.411362 -7.4117124 -19.981851 -36.840523 -521.25766 0 1311700 -521.25766 -521.25766 -0.61773381 -0.47510957 -0.49760771 -0.88048416 -521.25766 0 1311800 -521.25767 -521.25767 -0.40125034 -0.23405214 -0.93364817 -0.036050715 -521.25767 0 1311900 -521.25767 -521.25767 0.091377212 0.089359805 0.097277917 0.087493915 -521.25767 0 1312000 -521.25767 -521.25767 0.00015723751 -0.0017732032 -0.0034303329 0.0056752487 -521.25767 0 1312100 -521.25767 -521.25767 7.9687109e-06 2.0506514e-05 4.1729099e-06 -7.732912e-07 -521.25767 0 1312200 -521.25767 -521.25767 2.5801755e-07 -2.0556014e-08 2.8705406e-07 5.0755461e-07 -521.25767 0 1312300 -521.25767 -521.25767 -5.3416982e-10 1.0415732e-07 -5.3035593e-08 -5.2724232e-08 -521.25767 0 1312355 -521.25767 -521.25767 -1.7923354e-08 -2.386632e-08 -1.0457041e-08 -1.9446701e-08 -521.25767 0 Loop time of 1.08951 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.257063727 -521.257665145 -521.257665145 Force two-norm initial, final = 0.212801 2.79315e-11 Force max component initial, final = 0.149293 1.78417e-11 Final line search alpha, max atom move = 1 1.78417e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92908 | 0.92908 | 0.92908 | 0.0 | 85.28 Neigh | 0.027895 | 0.027895 | 0.027895 | 0.0 | 2.56 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 2.88 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.10 Other | | 0.09988 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312355 -521.26776 -521.26776 -4.3551541 0.68022132 176.97907 -190.72476 -521.26776 0 1312400 -521.26864 -521.26864 -11.424411 -0.73741254 -9.2315303 -24.304291 -521.26864 0 1312500 -521.26867 -521.26867 -0.53472519 -1.3734312 -0.057867303 -0.17287705 -521.26867 0 1312600 -521.26867 -521.26867 -0.0049293525 0.20759402 -0.019300137 -0.20308194 -521.26867 0 1312700 -521.26867 -521.26867 0.0089124635 -0.006761493 0.041251965 -0.0077530815 -521.26867 0 1312800 -521.26867 -521.26867 -0.000155775 -0.00023891323 -0.00024040951 1.1997731e-05 -521.26867 0 1312900 -521.26867 -521.26867 -5.2569456e-07 -4.1071991e-07 -5.0805656e-07 -6.583072e-07 -521.26867 0 1312957 -521.26867 -521.26867 -2.0410955e-08 -6.3727474e-09 6.7382084e-09 -6.1598325e-08 -521.26867 0 Loop time of 0.794629 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.267760375 -521.268669546 -521.268669546 Force two-norm initial, final = 0.225214 4.67125e-11 Force max component initial, final = 0.142582 4.60527e-11 Final line search alpha, max atom move = 1 4.60527e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66766 | 0.66766 | 0.66766 | 0.0 | 84.02 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 3.99 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.91 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.07131 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1312957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312957 -521.27483 -521.27483 -108.54868 -66.424383 69.912781 -329.13444 -521.27483 0 1313000 -521.27582 -521.27582 0.50965945 -5.9787178 2.5334281 4.974268 -521.27582 0 1313100 -521.27588 -521.27588 -1.6682785 -3.1129194 -2.1768371 0.28492109 -521.27588 0 1313200 -521.27589 -521.27589 -1.3604841 -2.5259236 -0.56358976 -0.99193888 -521.27589 0 1313300 -521.27589 -521.27589 -1.246897 -0.16461937 -1.6141882 -1.9618834 -521.27589 0 1313400 -521.27589 -521.27589 0.5292999 0.60461209 0.63392041 0.34936722 -521.27589 0 1313500 -521.27589 -521.27589 -0.89766319 -1.0485 -1.0487203 -0.59576923 -521.27589 0 1313600 -521.27589 -521.27589 0.00033735975 0.00082849775 -0.00021346709 0.00039704859 -521.27589 0 1313700 -521.27589 -521.27589 -0.0010370218 -0.00080031499 -0.0025226856 0.00021193526 -521.27589 0 1313800 -521.27589 -521.27589 -9.4231797e-09 5.3678659e-08 1.2055274e-09 -8.3153725e-08 -521.27589 0 1313809 -521.27589 -521.27589 3.7981325e-08 3.3401093e-08 4.3478057e-08 3.7064824e-08 -521.27589 0 Loop time of 1.09925 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.274829635 -521.27588565 -521.27588565 Force two-norm initial, final = 0.279747 6.01218e-11 Force max component initial, final = 0.24603 3.2494e-11 Final line search alpha, max atom move = 1 3.2494e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93627 | 0.93627 | 0.93627 | 0.0 | 85.17 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 2.86 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 2.85 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.09 Other | | 0.09899 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1313809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313809 -521.27731 -521.27731 -119.12297 53.746375 -62.338517 -348.77676 -521.27731 0 1313900 -521.27807 -521.27807 2.4804669 1.0710681 2.273717 4.0966156 -521.27807 0 1314000 -521.27808 -521.27808 0.045420208 -0.33626742 0.68793893 -0.21541089 -521.27808 0 1314100 -521.27808 -521.27808 -0.0019361871 -0.0019022209 -0.0019250797 -0.0019812608 -521.27808 0 1314200 -521.27808 -521.27808 -1.8303634e-06 -8.5717053e-06 2.1344665e-06 9.4614867e-07 -521.27808 0 1314275 -521.27808 -521.27808 -5.5014981e-08 -2.9059582e-08 -1.0624806e-07 -2.9737305e-08 -521.27808 0 Loop time of 0.62901 on 1 procs for 466 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 = -521.277306232 -521.278079737 -521.278079737 Force two-norm initial, final = 0.282416 8.76747e-11 Force max component initial, final = 0.260674 7.93987e-11 Final line search alpha, max atom move = 1 7.93987e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.515 | 0.515 | 0.515 | 0.0 | 81.87 Neigh | 0.039677 | 0.039677 | 0.039677 | 0.0 | 6.31 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 3.00 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.05486 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1314275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314275 -521.27583 -521.27583 -50.170542 283.06876 -160.8732 -272.70718 -521.27583 0 1314300 -521.27606 -521.27606 -30.308606 -39.519463 -60.592612 9.1862557 -521.27606 0 1314400 -521.27612 -521.27612 -2.6815145 -2.8703744 -2.8157085 -2.3584605 -521.27612 0 1314500 -521.27612 -521.27612 0.35879076 0.58779669 0.39065606 0.097919517 -521.27612 0 1314600 -521.27612 -521.27612 0.0072466468 -0.030433122 0.016722711 0.035450351 -521.27612 0 1314700 -521.27612 -521.27612 -0.0066748107 -0.0081902392 -0.0066600792 -0.0051741137 -521.27612 0 1314800 -521.27612 -521.27612 1.1646036e-06 1.3955501e-05 -2.7271021e-06 -7.7345881e-06 -521.27612 0 1314900 -521.27612 -521.27612 3.2058033e-07 3.7283918e-07 3.5023732e-07 2.3866449e-07 -521.27612 0 1314923 -521.27612 -521.27612 -6.6729341e-08 -6.3104969e-08 -8.9871188e-08 -4.7211867e-08 -521.27612 0 Loop time of 0.862409 on 1 procs for 648 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 = -521.275832159 -521.276117968 -521.276117968 Force two-norm initial, final = 0.320822 9.26654e-11 Force max component initial, final = 0.211535 6.71582e-11 Final line search alpha, max atom move = 1 6.71582e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72112 | 0.72112 | 0.72112 | 0.0 | 83.62 Neigh | 0.038393 | 0.038393 | 0.038393 | 0.0 | 4.45 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 2.92 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.07677 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1314923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314923 -521.27249 -521.27249 14.457653 396.93532 -194.29289 -159.26947 -521.27249 0 1315000 -521.27256 -521.27256 -5.0506113 -7.0253774 0.55415462 -8.6806111 -521.27256 0 1315100 -521.27256 -521.27256 -1.8699128 -0.80187119 -0.72684457 -4.0810228 -521.27256 0 1315200 -521.27256 -521.27256 -1.8470857 0.22950434 -3.3822002 -2.3885613 -521.27256 0 1315300 -521.27256 -521.27256 -0.33207301 -1.2787254 0.077886526 0.20461984 -521.27256 0 1315400 -521.27256 -521.27256 0.10125336 0.10429103 0.1057183 0.093750738 -521.27256 0 1315451 -521.27256 -521.27256 -0.011072023 -0.0074173399 -0.0040351265 -0.021763602 -521.27256 0 Loop time of 0.687689 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.272491447 -521.272563196 -521.272563196 Force two-norm initial, final = 0.352016 2.41036e-05 Force max component initial, final = 0.296602 1.62636e-05 Final line search alpha, max atom move = 1 1.62636e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5941 | 0.5941 | 0.5941 | 0.0 | 86.39 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 1.57 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 2.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.06279 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1315451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315451 -521.2701 -521.2701 -1.169017 203.34688 -169.13528 -37.718648 -521.2701 0 1315500 -521.2704 -521.2704 13.990776 12.164033 9.2448905 20.563403 -521.2704 0 1315600 -521.2704 -521.2704 0.40485345 0.26651131 0.4069789 0.54107012 -521.2704 0 1315700 -521.2704 -521.2704 1.8889416e-05 0.000599758 -0.00031189904 -0.00023119071 -521.2704 0 1315799 -521.2704 -521.2704 -2.6516757e-08 -1.9362065e-08 -3.3970789e-08 -2.6217417e-08 -521.2704 0 Loop time of 0.441236 on 1 procs for 348 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 = -521.270101662 -521.270402967 -521.270402967 Force two-norm initial, final = 0.213874 5.54371e-11 Force max component initial, final = 0.151946 2.53863e-11 Final line search alpha, max atom move = 1 2.53863e-11 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37519 | 0.37519 | 0.37519 | 0.0 | 85.03 Neigh | 0.013633 | 0.013633 | 0.013633 | 0.0 | 3.09 Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 2.88 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.09 Other | | 0.03925 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1315799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315799 -521.26949 -521.26949 -54.489722 -179.95361 -111.16558 127.65002 -521.26949 0 1315800 -521.2695 -521.2695 176.25973 164.68239 173.16577 190.93104 -521.2695 0 1315900 -521.2704 -521.2704 -0.41547297 -1.704209 -1.8919358 2.3497259 -521.2704 0 1316000 -521.2704 -521.2704 0.59701834 0.28220667 0.84769371 0.66115462 -521.2704 0 1316100 -521.2704 -521.2704 0.20205886 0.40766116 0.27217917 -0.073663753 -521.2704 0 1316200 -521.2704 -521.2704 0.026544611 0.15744183 0.032796261 -0.11060426 -521.2704 0 1316300 -521.2704 -521.2704 0.0057538438 0.0045679036 0.0080711051 0.0046225228 -521.2704 0 1316400 -521.2704 -521.2704 -0.00019018708 -0.0010373923 6.4606297e-05 0.00040222477 -521.2704 0 1316500 -521.2704 -521.2704 -1.5309755e-05 4.2119617e-06 -6.5564947e-05 1.5423722e-05 -521.2704 0 1316600 -521.2704 -521.2704 8.3489877e-08 1.1536157e-06 1.2829338e-06 -2.1860799e-06 -521.2704 0 1316620 -521.2704 -521.2704 1.312531e-08 1.4644174e-08 1.1980841e-08 1.2750913e-08 -521.2704 0 Loop time of 1.05571 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 = -521.269489758 -521.270400588 -521.270400588 Force two-norm initial, final = 0.224933 1.9526e-11 Force max component initial, final = 0.134472 1.09442e-11 Final line search alpha, max atom move = 1 1.09442e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 85.67 Neigh | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.26 Comm | 0.029944 | 0.029944 | 0.029944 | 0.0 | 2.84 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.09 Other | | 0.09638 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1316620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316620 -521.26834 -521.26834 6.715049 -339.06424 -39.507354 398.71674 -521.26834 0 1316700 -521.27034 -521.27034 42.804205 66.710299 27.873708 33.828607 -521.27034 0 1316800 -521.27036 -521.27036 -0.046146761 -0.087552076 -0.12030766 0.069419452 -521.27036 0 1316900 -521.27036 -521.27036 -0.068405603 -0.059600193 -0.10833151 -0.037285106 -521.27036 0 1317000 -521.27036 -521.27036 -0.00047518323 -0.0004610155 -0.00043789308 -0.00052664112 -521.27036 0 1317100 -521.27036 -521.27036 -1.8426283e-07 3.9579905e-07 -6.6103881e-07 -2.8754872e-07 -521.27036 0 1317122 -521.27036 -521.27036 -1.0899988e-08 -1.7503027e-08 -1.4699617e-08 -4.97321e-10 -521.27036 0 Loop time of 0.665449 on 1 procs for 502 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 = -521.268344155 -521.270355388 -521.270355388 Force two-norm initial, final = 0.433626 2.22924e-11 Force max component initial, final = 0.297964 1.30833e-11 Final line search alpha, max atom move = 1 1.30833e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 82.47 Neigh | 0.038326 | 0.038326 | 0.038326 | 0.0 | 5.76 Comm | 0.019795 | 0.019795 | 0.019795 | 0.0 | 2.97 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.05785 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1317122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317122 -521.26315 -521.26315 208.92402 -125.03349 16.959076 734.84648 -521.26315 0 1317200 -521.26666 -521.26666 13.771308 -0.26286393 -8.8394817 50.416269 -521.26666 0 1317300 -521.26668 -521.26668 -0.44146234 -0.6306382 -0.47834302 -0.2154058 -521.26668 0 1317400 -521.26668 -521.26668 -0.082757857 -0.12131945 -0.41445809 0.28750397 -521.26668 0 1317500 -521.26668 -521.26668 -0.43091898 -0.46140986 -0.49362915 -0.33771792 -521.26668 0 1317600 -521.26668 -521.26668 0.091104143 0.095879792 0.10108624 0.0763464 -521.26668 0 1317666 -521.26668 -521.26668 0.00028454433 0.0001705665 0.00017149246 0.00051157403 -521.26668 0 Loop time of 0.72603 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 = -521.263149374 -521.266681476 -521.266681476 Force two-norm initial, final = 0.607709 4.23476e-07 Force max component initial, final = 0.54922 3.82307e-07 Final line search alpha, max atom move = 1 3.82307e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58865 | 0.58865 | 0.58865 | 0.0 | 81.08 Neigh | 0.052526 | 0.052526 | 0.052526 | 0.0 | 7.23 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.08 Other | | 0.06196 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1317666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317666 -521.25196 -521.25196 391.97656 153.49657 34.670071 987.76303 -521.25196 0 1317700 -521.2565 -521.2565 -12.511417 11.983181 -13.143829 -36.373601 -521.2565 0 1317800 -521.25671 -521.25671 -5.7150758 -6.880819 0.16849243 -10.432901 -521.25671 0 1317900 -521.25671 -521.25671 0.98915728 -0.10773523 3.6692355 -0.59402846 -521.25671 0 1318000 -521.25671 -521.25671 0.53715623 1.0017667 0.47786192 0.13184008 -521.25671 0 1318100 -521.25671 -521.25671 -0.0022496074 -0.0024905016 -0.0017693111 -0.0024890095 -521.25671 0 1318200 -521.25671 -521.25671 3.0496921e-05 6.7730885e-05 9.9151312e-06 1.3844748e-05 -521.25671 0 1318300 -521.25671 -521.25671 3.0682572e-06 2.2733064e-06 4.0905924e-06 2.8408727e-06 -521.25671 0 1318318 -521.25671 -521.25671 6.095874e-08 -2.2033914e-08 1.8532454e-07 1.9585595e-08 -521.25671 0 Loop time of 0.885231 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.251955593 -521.256708879 -521.256708879 Force two-norm initial, final = 0.798817 1.45342e-10 Force max component initial, final = 0.738387 1.38573e-10 Final line search alpha, max atom move = 1 1.38573e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72848 | 0.72848 | 0.72848 | 0.0 | 82.29 Neigh | 0.051888 | 0.051888 | 0.051888 | 0.0 | 5.86 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 2.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.07747 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 1318318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318318 -521.2352 -521.2352 401.83377 165.97207 6.3656731 1033.1636 -521.2352 0 1318400 -521.23998 -521.23998 -4.1079107 8.5558487 -9.2066695 -11.672911 -521.23998 0 1318500 -521.24001 -521.24001 1.6302047 -0.4158963 2.5528216 2.7536886 -521.24001 0 1318600 -521.24001 -521.24001 -0.4066861 -0.36703448 -0.52962609 -0.32339772 -521.24001 0 1318700 -521.24001 -521.24001 -0.01249167 -0.00053415102 -0.0224135 -0.014527359 -521.24001 0 1318800 -521.24001 -521.24001 0.018574311 0.00068041954 0.044844114 0.010198399 -521.24001 0 1318900 -521.24001 -521.24001 0.032030185 0.020220384 0.0010190871 0.074851085 -521.24001 0 1319000 -521.24001 -521.24001 0.0044833763 -0.00017851747 0.0011234079 0.012505238 -521.24001 0 1319100 -521.24001 -521.24001 -5.5188189e-06 -0.00010341956 6.8765772e-05 1.8097335e-05 -521.24001 0 1319200 -521.24001 -521.24001 4.2657721e-08 5.5512206e-09 9.9774936e-08 2.2647006e-08 -521.24001 0 1319250 -521.24001 -521.24001 2.4665169e-08 -1.7924525e-08 1.3471034e-08 7.8448997e-08 -521.24001 0 Loop time of 1.27729 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 = -521.2351995 -521.240010153 -521.240010153 Force two-norm initial, final = 0.832806 6.483e-11 Force max component initial, final = 0.772516 5.86537e-11 Final line search alpha, max atom move = 1 5.86537e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 82.09 Neigh | 0.076238 | 0.076238 | 0.076238 | 0.0 | 5.97 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 3.00 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.09 Other | | 0.1129 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 125 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 : 1319250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319250 -521.21372 -521.21372 252.11985 -65.958954 -54.908417 877.22691 -521.21372 0 1319300 -521.21744 -521.21744 28.388357 29.164151 48.288545 7.7123763 -521.21744 0 1319400 -521.21754 -521.21754 -2.0597624 -2.6655122 -2.5374789 -0.97629597 -521.21754 0 1319500 -521.21755 -521.21755 0.24010598 0.2175311 0.2185107 0.28427614 -521.21755 0 1319600 -521.21755 -521.21755 0.45111305 0.47199292 0.21937462 0.66197161 -521.21755 0 1319700 -521.21755 -521.21755 -0.002051628 -0.097654633 0.083246482 0.0082532667 -521.21755 0 1319800 -521.21755 -521.21755 0.022981566 0.0019158364 0.01411086 0.052918001 -521.21755 0 1319900 -521.21755 -521.21755 0.0050741512 0.0060827339 0.012341311 -0.0032015914 -521.21755 0 1320000 -521.21755 -521.21755 0.00027930458 0.0076523881 0.00036134972 -0.007175824 -521.21755 0 1320100 -521.21755 -521.21755 4.6612268e-06 5.8937077e-06 4.5192009e-06 3.5707719e-06 -521.21755 0 1320200 -521.21755 -521.21755 -4.0057164e-08 -1.4254017e-07 7.8571672e-08 -5.6202997e-08 -521.21755 0 1320238 -521.21755 -521.21755 3.5589344e-08 -9.9649954e-10 7.2685168e-08 3.5079363e-08 -521.21755 0 Loop time of 1.28539 on 1 procs for 988 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 = -521.213723036 -521.217545376 -521.217545376 Force two-norm initial, final = 0.708514 6.04956e-11 Force max component initial, final = 0.65608 5.43724e-11 Final line search alpha, max atom move = 1 5.43724e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 83.74 Neigh | 0.055407 | 0.055407 | 0.055407 | 0.0 | 4.31 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 2.93 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.09 Other | | 0.1145 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 94 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 : 1320238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320238 -521.18828 -521.18828 51.761693 -341.15698 -118.02768 614.46973 -521.18828 0 1320300 -521.19084 -521.19084 -19.088233 -25.843176 56.749112 -88.170635 -521.19084 0 1320400 -521.19085 -521.19085 1.0605374 2.0092587 -1.0579927 2.2303462 -521.19085 0 1320500 -521.19085 -521.19085 0.5197265 -0.27245326 1.1957267 0.63590603 -521.19085 0 1320600 -521.19085 -521.19085 -0.14419435 -0.47469117 -0.53140568 0.57351378 -521.19085 0 1320700 -521.19085 -521.19085 -0.0016141246 0.0015673727 -0.0034970644 -0.002912682 -521.19085 0 1320800 -521.19085 -521.19085 0.00012945615 0.00013472856 0.00013099144 0.00012264847 -521.19085 0 1320900 -521.19085 -521.19085 6.8550912e-08 1.4090925e-07 -3.4299653e-07 4.0774002e-07 -521.19085 0 1320989 -521.19085 -521.19085 -1.2324345e-08 -4.5524226e-09 -1.9471397e-08 -1.2949216e-08 -521.19085 0 Loop time of 0.978763 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.188284199 -521.190850671 -521.190850671 Force two-norm initial, final = 0.576984 2.25058e-11 Force max component initial, final = 0.459651 1.45671e-11 Final line search alpha, max atom move = 1 1.45671e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80758 | 0.80758 | 0.80758 | 0.0 | 82.51 Neigh | 0.055555 | 0.055555 | 0.055555 | 0.0 | 5.68 Comm | 0.029214 | 0.029214 | 0.029214 | 0.0 | 2.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.08537 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320989 -521.1596 -521.1596 -96.339524 -491.37382 -157.60795 359.9632 -521.1596 0 1321000 -521.16111 -521.16111 -32.698684 -49.966719 -13.109913 -35.019419 -521.16111 0 1321100 -521.16121 -521.16121 -7.1956845 -10.850581 -12.136618 1.4001456 -521.16121 0 1321200 -521.16121 -521.16121 0.69699636 0.51603803 0.61223987 0.96271118 -521.16121 0 1321300 -521.16121 -521.16121 0.51377039 0.50571391 -0.019625446 1.0552227 -521.16121 0 1321400 -521.16121 -521.16121 0.071013547 0.093427191 -0.064359426 0.18397288 -521.16121 0 1321500 -521.16121 -521.16121 0.2878811 0.25507084 0.4278955 0.18067695 -521.16121 0 1321600 -521.16121 -521.16121 0.12141178 0.121163 0.13841064 0.1046617 -521.16121 0 1321700 -521.16121 -521.16121 -0.016223976 -0.32609322 0.37268521 -0.095263917 -521.16121 0 1321800 -521.16121 -521.16121 -0.0016998936 -0.011141087 0.0019823971 0.0040590094 -521.16121 0 1321838 -521.16121 -521.16121 -0.00037685696 0.00016492063 -0.00057787005 -0.00071762146 -521.16121 0 Loop time of 1.09846 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 = -521.15960395 -521.161206619 -521.161206619 Force two-norm initial, final = 0.504928 1.22118e-06 Force max component initial, final = 0.367612 5.36816e-07 Final line search alpha, max atom move = 1 5.36816e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93502 | 0.93502 | 0.93502 | 0.0 | 85.12 Neigh | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.82 Comm | 0.031533 | 0.031533 | 0.031533 | 0.0 | 2.87 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.09975 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1321838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321838 -521.12852 -521.12852 -159.83259 -503.42518 -176.25348 200.18089 -521.12852 0 1321900 -521.12952 -521.12952 27.771477 23.543963 43.235817 16.534652 -521.12952 0 1322000 -521.12952 -521.12952 0.76280351 0.5393503 0.44337912 1.3056811 -521.12952 0 1322100 -521.12952 -521.12952 0.41707444 0.56809282 0.63425552 0.048874991 -521.12952 0 1322200 -521.12952 -521.12952 0.54909827 0.24788914 -0.015568812 1.4149745 -521.12952 0 1322300 -521.12952 -521.12952 -6.2916459e-06 -6.9688378e-06 -8.1382661e-05 6.9476561e-05 -521.12952 0 1322370 -521.12952 -521.12952 2.012877e-11 -6.6204878e-08 8.3362679e-08 -1.7097415e-08 -521.12952 0 Loop time of 0.672914 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.128520508 -521.129519039 -521.129519039 Force two-norm initial, final = 0.451742 1.47678e-09 Force max component initial, final = 0.37665 4.74591e-10 Final line search alpha, max atom move = 1 4.74591e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56794 | 0.56794 | 0.56794 | 0.0 | 84.40 Neigh | 0.025456 | 0.025456 | 0.025456 | 0.0 | 3.78 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 2.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.08 Other | | 0.05935 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1322370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322370 -521.09669 -521.09669 -157.53348 -454.05725 -188.18964 169.64646 -521.09669 0 1322400 -521.0973 -521.0973 12.019485 -3.0124931 7.2922065 31.77874 -521.0973 0 1322500 -521.09732 -521.09732 -1.1121765 -3.6448201 1.2569831 -0.94869253 -521.09732 0 1322600 -521.09732 -521.09732 0.024398702 -0.28667322 0.32260375 0.03726557 -521.09732 0 1322700 -521.09732 -521.09732 1.0669951 0.96494139 1.2338014 1.0022425 -521.09732 0 1322800 -521.09732 -521.09732 -0.068439498 -0.072115846 -0.062021506 -0.071181142 -521.09732 0 1322900 -521.09732 -521.09732 -0.041757235 -0.022723923 -0.069106898 -0.033440885 -521.09732 0 1323000 -521.09732 -521.09732 -0.00024950705 -0.0003240265 -0.0017212588 0.0012967642 -521.09732 0 1323100 -521.09732 -521.09732 1.2062622e-05 6.5210422e-06 2.6116513e-05 3.5503093e-06 -521.09732 0 1323200 -521.09732 -521.09732 -2.0352045e-07 -1.2728371e-07 -2.5307787e-07 -2.3019976e-07 -521.09732 0 1323246 -521.09732 -521.09732 4.8546597e-08 -1.4458082e-07 4.569921e-07 -1.6677149e-07 -521.09732 0 Loop time of 1.12911 on 1 procs for 876 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 = -521.096694155 -521.097318945 -521.097318945 Force two-norm initial, final = 0.406439 3.81414e-10 Force max component initial, final = 0.339723 3.41923e-10 Final line search alpha, max atom move = 1 3.41923e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96737 | 0.96737 | 0.96737 | 0.0 | 85.68 Neigh | 0.025675 | 0.025675 | 0.025675 | 0.0 | 2.27 Comm | 0.032033 | 0.032033 | 0.032033 | 0.0 | 2.84 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.1028 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1323246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323246 -521.06731 -521.06731 -101.97075 -365.15078 -192.35137 251.5899 -521.06731 0 1323300 -521.06771 -521.06771 -2.1641926 -9.4179383 -6.2852062 9.2105669 -521.06771 0 1323400 -521.06772 -521.06772 0.13515135 0.39055724 0.20447812 -0.1895813 -521.06772 0 1323500 -521.06772 -521.06772 -0.0068582314 -0.0064547115 -0.0062586673 -0.0078613154 -521.06772 0 1323600 -521.06772 -521.06772 -2.3012267e-06 -4.4386569e-07 -7.8048708e-06 1.3450562e-06 -521.06772 0 1323700 -521.06772 -521.06772 9.4798468e-08 1.811113e-07 1.1515231e-07 -1.1868214e-08 -521.06772 0 1323747 -521.06772 -521.06772 1.6173779e-07 1.3684612e-07 2.0425055e-07 1.441167e-07 -521.06772 0 Loop time of 0.652303 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.06730925 -521.067716134 -521.067716134 Force two-norm initial, final = 0.371728 2.14803e-10 Force max component initial, final = 0.273207 1.52828e-10 Final line search alpha, max atom move = 1 1.52828e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5461 | 0.5461 | 0.5461 | 0.0 | 83.72 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 4.35 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 2.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.0579 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1323747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323747 -521.0446 -521.0446 31.312115 -152.10887 -156.68159 402.7268 -521.0446 0 1323800 -521.04494 -521.04494 22.086054 7.4064349 -4.0026646 62.854393 -521.04494 0 1323900 -521.04495 -521.04495 -1.4813891 0.031804124 -3.1877115 -1.2882598 -521.04495 0 1324000 -521.04495 -521.04495 -0.08023403 -0.060321963 -0.0853687 -0.095011427 -521.04495 0 1324100 -521.04495 -521.04495 6.5920979e-06 -0.00055278676 -0.00023255575 0.00080511881 -521.04495 0 1324200 -521.04495 -521.04495 3.4336562e-08 2.5449182e-08 5.5609773e-08 2.195073e-08 -521.04495 0 1324214 -521.04495 -521.04495 -6.6802854e-08 -1.6498577e-07 2.535715e-07 -2.8899429e-07 -521.04495 0 Loop time of 0.642797 on 1 procs for 467 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 = -521.044603459 -521.044947124 -521.044947124 Force two-norm initial, final = 0.348481 3.17918e-10 Force max component initial, final = 0.301329 2.16212e-10 Final line search alpha, max atom move = 1 2.16212e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 82.02 Neigh | 0.038689 | 0.038689 | 0.038689 | 0.0 | 6.02 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 3.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.08 Other | | 0.05677 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1324214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324214 -521.03253 -521.03253 236.80229 223.36864 -60.713449 547.75168 -521.03253 0 1324300 -521.03291 -521.03291 3.3272803 8.1064667 -0.3661765 2.2415508 -521.03291 0 1324400 -521.03291 -521.03291 -0.07478351 -0.13218452 -0.85107634 0.75891033 -521.03291 0 1324500 -521.03291 -521.03291 0.5601713 0.39548534 0.42668641 0.85834216 -521.03291 0 1324600 -521.03291 -521.03291 0.04139422 -0.0075248621 0.091685044 0.040022477 -521.03291 0 1324700 -521.03291 -521.03291 -0.00017855996 -0.00022543663 -9.7380498e-05 -0.00021286275 -521.03291 0 1324800 -521.03291 -521.03291 -1.6727637e-06 -1.8569886e-06 7.2366166e-07 -3.884964e-06 -521.03291 0 1324900 -521.03291 -521.03291 -6.7143279e-08 1.0811403e-08 -1.0096491e-08 -2.0214475e-07 -521.03291 0 1324923 -521.03291 -521.03291 7.4626894e-09 -6.3060173e-09 1.4751416e-08 1.3942669e-08 -521.03291 0 Loop time of 0.884132 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.032534785 -521.032913816 -521.032913816 Force two-norm initial, final = 0.448171 1.64278e-11 Force max component initial, final = 0.409863 1.10401e-11 Final line search alpha, max atom move = 1 1.10401e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75406 | 0.75406 | 0.75406 | 0.0 | 85.29 Neigh | 0.023896 | 0.023896 | 0.023896 | 0.0 | 2.70 Comm | 0.025396 | 0.025396 | 0.025396 | 0.0 | 2.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.07984 | | | 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: 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 : 1324923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324923 -521.03342 -521.03342 403.24621 600.07833 47.824537 561.83577 -521.03342 0 1325000 -521.03374 -521.03374 -3.7523541 -3.4917062 -2.87293 -4.892426 -521.03374 0 1325100 -521.03375 -521.03375 -0.47068098 1.0566338 -1.708803 -0.75987373 -521.03375 0 1325200 -521.03375 -521.03375 -0.87454956 -0.47779743 -1.369762 -0.77608921 -521.03375 0 1325300 -521.03375 -521.03375 -0.34300031 -0.37710466 -0.33656391 -0.31533236 -521.03375 0 1325400 -521.03375 -521.03375 -0.00016648966 -0.00027879978 -0.000165477 -5.5192198e-05 -521.03375 0 1325500 -521.03375 -521.03375 -4.2262088e-05 -0.00047638286 0.00030786708 4.1729515e-05 -521.03375 0 1325600 -521.03375 -521.03375 -1.6521767e-06 -1.4373416e-06 -1.6929553e-06 -1.8262333e-06 -521.03375 0 1325700 -521.03375 -521.03375 -7.6164529e-08 -7.3942883e-08 -1.1741253e-07 -3.7138174e-08 -521.03375 0 1325729 -521.03375 -521.03375 1.4378325e-07 1.8195298e-07 1.1103275e-07 1.3836401e-07 -521.03375 0 Loop time of 1.04796 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.03341612 -521.033751333 -521.033751333 Force two-norm initial, final = 0.6179 1.92601e-10 Force max component initial, final = 0.449068 1.36167e-10 Final line search alpha, max atom move = 1 1.36167e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88092 | 0.88092 | 0.88092 | 0.0 | 84.06 Neigh | 0.040611 | 0.040611 | 0.040611 | 0.0 | 3.88 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 2.96 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.09 Other | | 0.0943 | | | 9.00 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 = 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 : 1325729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325729 -521.04657 -521.04657 389.24372 733.95173 86.067422 347.71202 -521.04657 0 1325800 -521.04674 -521.04674 2.8362037 -0.9502189 -7.7486215 17.207452 -521.04674 0 1325900 -521.04674 -521.04674 -1.3961972 -1.2468968 -1.1571988 -1.7844961 -521.04674 0 1326000 -521.04674 -521.04674 -1.7710889 -2.397463 -1.3898488 -1.5259548 -521.04674 0 1326100 -521.04674 -521.04674 -0.13596962 -0.11541075 -0.18578537 -0.10671273 -521.04674 0 1326200 -521.04674 -521.04674 -0.22162417 -0.043591326 0.06025958 -0.68154077 -521.04674 0 1326300 -521.04674 -521.04674 -0.20409439 0.16736658 -0.51839108 -0.26125869 -521.04674 0 1326400 -521.04674 -521.04674 -0.076041448 -0.11305507 -0.14796419 0.032894922 -521.04674 0 1326500 -521.04674 -521.04674 -4.1690622e-05 -0.000332476 0.00050596535 -0.00029856121 -521.04674 0 1326600 -521.04674 -521.04674 8.3441348e-08 -4.8742506e-07 6.661855e-07 7.1563605e-08 -521.04674 0 1326700 -521.04674 -521.04674 1.946746e-08 -2.5704661e-07 1.3873381e-07 1.7671518e-07 -521.04674 0 1326712 -521.04674 -521.04674 2.5217489e-08 -7.3722983e-08 1.175313e-07 3.1844154e-08 -521.04674 0 Loop time of 1.21346 on 1 procs for 983 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 = -521.046569663 -521.046740363 -521.046740363 Force two-norm initial, final = 0.612525 1.13538e-10 Force max component initial, final = 0.549331 8.79835e-11 Final line search alpha, max atom move = 1 8.79835e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 85.79 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 2.12 Comm | 0.034721 | 0.034721 | 0.034721 | 0.0 | 2.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.09 Other | | 0.1107 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1326712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326712 -521.06861 -521.06861 195.71369 594.5473 36.112963 -43.519201 -521.06861 0 1326800 -521.0689 -521.0689 -6.1377368 9.3886589 -32.382783 4.5809138 -521.0689 0 1326900 -521.0689 -521.0689 -4.0273902 -3.9987111 -6.0839257 -1.9995338 -521.0689 0 1327000 -521.0689 -521.0689 -0.77592849 -1.7709471 0.09832489 -0.65516323 -521.0689 0 1327100 -521.0689 -521.0689 -1.1495291 -0.83587211 -1.768381 -0.84433428 -521.0689 0 1327200 -521.0689 -521.0689 -0.37264429 -0.023954232 -0.42667239 -0.66730625 -521.0689 0 1327300 -521.0689 -521.0689 -0.28301852 -0.18799895 -0.55254317 -0.10851344 -521.0689 0 1327400 -521.0689 -521.0689 -0.18929474 -0.14126561 -0.25935511 -0.16726348 -521.0689 0 1327500 -521.0689 -521.0689 0.027342448 -0.074325634 0.32280952 -0.16645654 -521.0689 0 1327600 -521.0689 -521.0689 0.00042448236 -0.027275377 -0.002356118 0.030904942 -521.0689 0 1327700 -521.0689 -521.0689 -0.054303435 -0.056144429 -0.055671492 -0.051094385 -521.0689 0 1327745 -521.0689 -521.0689 -0.057598571 -0.052107502 -0.074201673 -0.046486537 -521.0689 0 Loop time of 1.33165 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.068606336 -521.068902766 -521.068902766 Force two-norm initial, final = 0.452618 7.85152e-05 Force max component initial, final = 0.445042 5.55464e-05 Final line search alpha, max atom move = 1 5.55464e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 85.38 Neigh | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.40 Comm | 0.038345 | 0.038345 | 0.038345 | 0.0 | 2.88 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.09 Other | | 0.1229 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1327745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327745 -521.09673 -521.09673 -32.471195 393.28544 -40.089499 -450.60953 -521.09673 0 1327800 -521.09771 -521.09771 -107.41562 -121.01813 -121.89749 -79.331238 -521.09771 0 1327900 -521.09773 -521.09773 -5.839364 -8.1232903 1.3441824 -10.738984 -521.09773 0 1328000 -521.09773 -521.09773 -5.5136953 -2.2469454 -8.331871 -5.9622697 -521.09773 0 1328100 -521.09773 -521.09773 -3.3176485 5.5440098 -2.7912006 -12.705755 -521.09773 0 1328200 -521.09774 -521.09774 0.40995826 0.37374197 0.48745635 0.36867646 -521.09774 0 1328300 -521.09774 -521.09774 0.47573606 0.4990725 0.52342663 0.40470904 -521.09774 0 1328400 -521.09774 -521.09774 0.0023105748 -0.018091526 0.018176473 0.0068467782 -521.09774 0 1328500 -521.09774 -521.09774 0.00020962059 -0.00011599397 0.000553744 0.00019111174 -521.09774 0 1328600 -521.09774 -521.09774 -2.4207069e-09 -7.3221709e-09 1.8807164e-09 -1.8206662e-09 -521.09774 0 1328650 -521.09774 -521.09774 -1.5858464e-08 1.0417518e-07 -1.7634944e-07 2.4598865e-08 -521.09774 0 Loop time of 1.14097 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 = -521.096727366 -521.097736384 -521.097736384 Force two-norm initial, final = 0.464382 1.57601e-10 Force max component initial, final = 0.337303 1.31998e-10 Final line search alpha, max atom move = 1 1.31998e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97035 | 0.97035 | 0.97035 | 0.0 | 85.05 Neigh | 0.03338 | 0.03338 | 0.03338 | 0.0 | 2.93 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 2.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.09 Other | | 0.103 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1328650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328650 -521.13078 -521.13078 -182.70908 292.08037 -81.996619 -758.211 -521.13078 0 1328700 -521.13277 -521.13277 -184.98022 -234.06911 -211.63552 -109.23604 -521.13277 0 1328800 -521.1328 -521.1328 -1.8408176 -0.46298697 -0.025134089 -5.0343316 -521.1328 0 1328900 -521.1328 -521.1328 -0.01772672 -0.031203806 -0.010453053 -0.0115233 -521.1328 0 1329000 -521.1328 -521.1328 -0.0022291755 0.00018859367 -0.0023815493 -0.004494571 -521.1328 0 1329100 -521.1328 -521.1328 -4.5785188e-08 -6.8651089e-08 -5.0627594e-08 -1.8076883e-08 -521.1328 0 1329161 -521.1328 -521.1328 1.6225602e-08 -2.1518867e-08 4.1860732e-08 2.8334941e-08 -521.1328 0 Loop time of 0.660286 on 1 procs for 511 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 = -521.13077707 -521.132803879 -521.132803879 Force two-norm initial, final = 0.632574 4.87171e-11 Force max component initial, final = 0.567505 3.13272e-11 Final line search alpha, max atom move = 1 3.13272e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54234 | 0.54234 | 0.54234 | 0.0 | 82.14 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 5.86 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.05843 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1329161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329161 -521.17139 -521.17139 -257.00771 253.85944 -80.273264 -944.6093 -521.17139 0 1329200 -521.17426 -521.17426 -5.6052736 -12.253286 0.139178 -4.7017132 -521.17426 0 1329300 -521.17439 -521.17439 2.0646856 1.8654987 1.8535878 2.4749702 -521.17439 0 1329400 -521.17439 -521.17439 0.58712281 0.24795399 0.28795278 1.2254617 -521.17439 0 1329422 -521.17439 -521.17439 0.13677831 0.15120453 0.13159151 0.12753888 -521.17439 0 Loop time of 0.335297 on 1 procs for 261 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 = -521.171394123 -521.174386797 -521.174386797 Force two-norm initial, final = 0.760621 0.000182959 Force max component initial, final = 0.706905 0.000113118 Final line search alpha, max atom move = 1 0.000113118 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27531 | 0.27531 | 0.27531 | 0.0 | 82.11 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 6.06 Comm | 0.010111 | 0.010111 | 0.010111 | 0.0 | 3.02 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.08 Other | | 0.02923 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1329422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329422 -521.21751 -521.21751 -314.76402 160.67639 -61.718381 -1043.2501 -521.21751 0 1329500 -521.22129 -521.22129 -43.900096 -21.581466 113.27939 -223.39821 -521.22129 0 1329600 -521.22135 -521.22135 3.5029078 4.2015963 3.410845 2.8962819 -521.22135 0 1329700 -521.22135 -521.22135 0.21428608 0.30109438 0.2705586 0.071205262 -521.22135 0 1329800 -521.22135 -521.22135 -0.25361915 -0.49389689 -0.10596163 -0.16099893 -521.22135 0 1329900 -521.22135 -521.22135 -0.017811409 0.14399111 0.052597887 -0.25002322 -521.22135 0 1330000 -521.22135 -521.22135 0.022884179 0.24176465 -0.025560481 -0.14755163 -521.22135 0 1330100 -521.22135 -521.22135 0.23308234 0.001940227 0.39991195 0.29739484 -521.22135 0 1330200 -521.22135 -521.22135 0.023996308 -0.0082045021 0.048747066 0.031446361 -521.22135 0 1330252 -521.22135 -521.22135 0.0094597747 -0.011593657 0.018340814 0.021632168 -521.22135 0 Loop time of 1.08591 on 1 procs for 830 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.217508921 -521.221346228 -521.221346228 Force two-norm initial, final = 0.82337 4.9593e-05 Force max component initial, final = 0.780567 1.61873e-05 Final line search alpha, max atom move = 1 1.61873e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90405 | 0.90405 | 0.90405 | 0.0 | 83.25 Neigh | 0.04939 | 0.04939 | 0.04939 | 0.0 | 4.55 Comm | 0.032478 | 0.032478 | 0.032478 | 0.0 | 2.99 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.09 Other | | 0.09887 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1330252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330252 -521.26578 -521.26578 -396.09759 -28.986268 -55.761316 -1103.5452 -521.26578 0 1330300 -521.27018 -521.27018 -32.018733 -109.87356 -0.33020288 14.147565 -521.27018 0 1330400 -521.27039 -521.27039 -19.807176 -45.000787 -10.109539 -4.3112008 -521.27039 0 1330500 -521.2704 -521.2704 -0.49546037 -1.0436634 -1.0895185 0.64680073 -521.2704 0 1330600 -521.2704 -521.2704 -0.37104345 -0.16315183 -0.27000665 -0.67997186 -521.2704 0 1330700 -521.2704 -521.2704 0.0025227501 0.012376249 -0.026718855 0.021910856 -521.2704 0 1330800 -521.2704 -521.2704 0.00042682861 0.00030178894 0.00045856833 0.00052012855 -521.2704 0 1330900 -521.2704 -521.2704 4.7616573e-07 -6.5346058e-06 8.2926384e-06 -3.2953547e-07 -521.2704 0 1331000 -521.2704 -521.2704 -4.9939682e-08 8.2822494e-08 -7.2887641e-08 -1.597539e-07 -521.2704 0 1331073 -521.2704 -521.2704 -1.1562298e-08 -5.7843909e-08 2.9434383e-08 -6.277369e-09 -521.2704 0 Loop time of 1.07472 on 1 procs for 821 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 = -521.265777632 -521.27039659 -521.27039659 Force two-norm initial, final = 0.865184 5.06604e-11 Force max component initial, final = 0.825496 4.32556e-11 Final line search alpha, max atom move = 1 4.32556e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87202 | 0.87202 | 0.87202 | 0.0 | 81.14 Neigh | 0.073356 | 0.073356 | 0.073356 | 0.0 | 6.83 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 3.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.09496 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1331073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331073 -521.31199 -521.31199 -463.45654 -195.1716 -59.650613 -1135.5474 -521.31199 0 1331100 -521.31638 -521.31638 -74.820739 -250.58589 14.458048 11.66562 -521.31638 0 1331200 -521.31708 -521.31708 -31.990774 -85.323564 -32.602525 21.953766 -521.31708 0 1331300 -521.31715 -521.31715 -2.885614 -4.5646984 -4.3499143 0.25777068 -521.31715 0 1331400 -521.31715 -521.31715 -0.084202926 -0.23211169 -0.15809812 0.13760103 -521.31715 0 1331500 -521.31715 -521.31715 -0.040877787 -0.045891304 -0.04523452 -0.031507537 -521.31715 0 1331600 -521.31715 -521.31715 -0.00027345516 0.00018524948 -0.00076492735 -0.0002406876 -521.31715 0 1331700 -521.31715 -521.31715 -1.197434e-05 -4.0155161e-05 -2.9669099e-05 3.3901242e-05 -521.31715 0 1331800 -521.31715 -521.31715 -1.9544898e-06 -2.2704584e-06 -1.8586803e-06 -1.7343308e-06 -521.31715 0 1331832 -521.31715 -521.31715 1.9322622e-08 1.7991686e-08 1.8677059e-08 2.1299122e-08 -521.31715 0 Loop time of 0.997468 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.311990215 -521.317149057 -521.317149057 Force two-norm initial, final = 0.904253 2.79986e-11 Force max component initial, final = 0.849226 1.59301e-11 Final line search alpha, max atom move = 1 1.59301e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79878 | 0.79878 | 0.79878 | 0.0 | 80.08 Neigh | 0.080498 | 0.080498 | 0.080498 | 0.0 | 8.07 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 3.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.08 Other | | 0.08564 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 144 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 : 1331832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331832 -521.3529 -521.3529 -466.78661 -208.68623 -54.498895 -1137.1747 -521.3529 0 1331900 -521.35783 -521.35783 -198.55156 -134.01611 -267.82163 -193.81693 -521.35783 0 1332000 -521.3581 -521.3581 -76.040916 -60.245401 -96.999361 -70.877987 -521.3581 0 1332100 -521.35811 -521.35811 0.73682389 0.67770791 1.046287 0.48647672 -521.35811 0 1332200 -521.35811 -521.35811 -0.10452006 0.56301986 -2.3016149 1.4250348 -521.35811 0 1332300 -521.35811 -521.35811 -0.0044793289 -0.0046652572 -0.0035450671 -0.0052276622 -521.35811 0 1332400 -521.35811 -521.35811 -1.4370773e-05 -1.4415805e-05 -1.325309e-05 -1.5443423e-05 -521.35811 0 1332498 -521.35811 -521.35811 -1.9310337e-09 2.1867451e-09 -1.0121514e-08 2.1416677e-09 -521.35811 0 Loop time of 0.908335 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.35290352 -521.358107949 -521.358107949 Force two-norm initial, final = 0.905916 1.44631e-11 Force max component initial, final = 0.850216 7.56497e-12 Final line search alpha, max atom move = 1 7.56497e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72871 | 0.72871 | 0.72871 | 0.0 | 80.22 Neigh | 0.070172 | 0.070172 | 0.070172 | 0.0 | 7.73 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 3.17 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.07972 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 114 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 : 1332498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332498 -521.38795 -521.38795 -434.48286 -136.48752 -22.548914 -1144.4122 -521.38795 0 1332500 -521.38812 -521.38812 -114.39032 -170.4839 -203.40308 30.716031 -521.38812 0 1332600 -521.3928 -521.3928 -28.919036 -0.70175039 -65.147522 -20.907837 -521.3928 0 1332700 -521.3928 -521.3928 2.8303466 4.114826 0.80236435 3.5738495 -521.3928 0 1332800 -521.3928 -521.3928 0.36083166 0.21074166 0.73339701 0.13835631 -521.3928 0 1332900 -521.3928 -521.3928 0.378453 0.49233493 0.079654617 0.56336945 -521.3928 0 1332952 -521.3928 -521.3928 -0.0096506167 -0.026348881 -0.0062602597 0.0036572903 -521.3928 0 Loop time of 0.627659 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.387949747 -521.392804094 -521.392804094 Force two-norm initial, final = 0.896779 2.04338e-05 Force max component initial, final = 0.855393 1.96879e-05 Final line search alpha, max atom move = 1 1.96879e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49866 | 0.49866 | 0.49866 | 0.0 | 79.45 Neigh | 0.053823 | 0.053823 | 0.053823 | 0.0 | 8.58 Comm | 0.019942 | 0.019942 | 0.019942 | 0.0 | 3.18 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.05458 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332952 -521.42021 -521.42021 -481.32251 -284.41853 37.77891 -1197.3279 -521.42021 0 1333000 -521.42448 -521.42448 23.500379 77.010763 -42.537241 36.027617 -521.42448 0 1333100 -521.42471 -521.42471 -2.479951 -5.0246124 4.4914254 -6.9066661 -521.42471 0 1333200 -521.42471 -521.42471 0.43057035 -0.037450548 0.0074667802 1.3216948 -521.42471 0 1333300 -521.42471 -521.42471 0.31567694 0.16953405 0.1709915 0.60650526 -521.42471 0 1333400 -521.42471 -521.42471 -0.0050050171 -0.0033318857 -0.0046328704 -0.0070502951 -521.42471 0 1333459 -521.42471 -521.42471 1.093416e-06 -3.3555378e-06 2.5641597e-06 4.071626e-06 -521.42471 0 Loop time of 0.684949 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.420214445 -521.424709318 -521.424709318 Force two-norm initial, final = 0.94707 4.46212e-08 Force max component initial, final = 0.894697 8.74879e-09 Final line search alpha, max atom move = 1 8.74879e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55514 | 0.55514 | 0.55514 | 0.0 | 81.05 Neigh | 0.046675 | 0.046675 | 0.046675 | 0.0 | 6.81 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.06141 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1333459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333459 -521.45458 -521.45458 -619.93452 -736.8527 106.24891 -1229.1998 -521.45458 0 1333500 -521.45832 -521.45832 -67.995405 -198.14784 86.408447 -92.246825 -521.45832 0 1333600 -521.45852 -521.45852 -0.94436921 -1.3698724 -2.3246947 0.86145943 -521.45852 0 1333700 -521.45852 -521.45852 -2.0175518 -1.4141515 -2.3164224 -2.3220817 -521.45852 0 1333800 -521.45852 -521.45852 -0.23387459 0.068250738 0.18574864 -0.95562315 -521.45852 0 1333900 -521.45852 -521.45852 0.052849531 -0.043374879 -0.044997471 0.24692094 -521.45852 0 1334000 -521.45852 -521.45852 0.33938673 0.41783667 0.29180156 0.30852196 -521.45852 0 1334100 -521.45852 -521.45852 0.069564671 -0.093625421 0.072266895 0.23005254 -521.45852 0 1334200 -521.45852 -521.45852 -0.45304576 -0.75401125 -0.37213749 -0.23298853 -521.45852 0 1334300 -521.45852 -521.45852 0.037464278 0.0021712849 0.060303991 0.049917558 -521.45852 0 1334400 -521.45852 -521.45852 0.0025542901 0.0013188392 0.0042326505 0.0021113807 -521.45852 0 1334500 -521.45852 -521.45852 0.0071616364 0.0062733949 0.0073326429 0.0078788713 -521.45852 0 1334523 -521.45852 -521.45852 5.246952e-05 3.6061626e-05 7.7239661e-05 4.4107274e-05 -521.45852 0 Loop time of 1.35077 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.454579701 -521.458524606 -521.458524606 Force two-norm initial, final = 1.09167 6.85057e-07 Force max component initial, final = 0.918233 1.75819e-07 Final line search alpha, max atom move = 1 1.75819e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 84.08 Neigh | 0.050142 | 0.050142 | 0.050142 | 0.0 | 3.71 Comm | 0.040047 | 0.040047 | 0.040047 | 0.0 | 2.96 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.10 Other | | 0.1232 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1334523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334523 -521.49253 -521.49253 -647.95449 -1083.8 171.72271 -1031.7862 -521.49253 0 1334600 -521.49484 -521.49484 -2.6583428 3.3875086 -10.920124 -0.44241272 -521.49484 0 1334700 -521.49494 -521.49494 1.8751896 2.1833613 2.6494266 0.79278081 -521.49494 0 1334800 -521.49494 -521.49494 -0.1116374 -0.17584862 -0.12528297 -0.033780599 -521.49494 0 1334900 -521.49494 -521.49494 -0.025205728 -0.2899826 -0.12206216 0.33642758 -521.49494 0 1335000 -521.49494 -521.49494 -9.1702856e-06 3.5193501e-05 1.6407617e-06 -6.434512e-05 -521.49494 0 1335100 -521.49494 -521.49494 -7.1560145e-09 6.7570235e-09 -1.9250092e-08 -8.9749747e-09 -521.49494 0 1335200 -521.49494 -521.49494 -2.2259982e-08 -2.7337845e-08 -9.7941336e-09 -2.9647969e-08 -521.49494 0 1335247 -521.49494 -521.49494 1.2477805e-08 2.2544514e-08 1.2827685e-09 1.3606132e-08 -521.49494 0 Loop time of 0.934752 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.492525483 -521.494944967 -521.494944967 Force two-norm initial, final = 1.13461 2.0616e-11 Force max component initial, final = 0.809342 1.68343e-11 Final line search alpha, max atom move = 1 1.68343e-11 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 84.09 Neigh | 0.034614 | 0.034614 | 0.034614 | 0.0 | 3.70 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 2.95 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.10 Other | | 0.08551 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1335247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335247 -521.52708 -521.52708 -387.64766 -904.69936 244.88902 -503.13265 -521.52708 0 1335300 -521.52764 -521.52764 12.25916 18.564893 9.3753052 8.8372815 -521.52764 0 1335400 -521.52769 -521.52769 -19.267189 -6.33531 -24.178946 -27.287312 -521.52769 0 1335500 -521.52769 -521.52769 -0.5792194 -0.25915295 -0.62919577 -0.84930948 -521.52769 0 1335600 -521.52769 -521.52769 2.2320643 3.1178398 0.89316729 2.6851857 -521.52769 0 1335613 -521.52769 -521.52769 0.049573061 -0.025839512 -0.17813958 0.35269828 -521.52769 0 Loop time of 0.483781 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.527078093 -521.527686917 -521.527686917 Force two-norm initial, final = 0.796982 0.000368349 Force max component initial, final = 0.675395 0.000263294 Final line search alpha, max atom move = 1 0.000263294 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39323 | 0.39323 | 0.39323 | 0.0 | 81.28 Neigh | 0.032296 | 0.032296 | 0.032296 | 0.0 | 6.68 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.11 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.04267 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1335613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335613 -521.54829 -521.54829 41.718275 -347.17776 303.54178 168.7908 -521.54829 0 1335700 -521.5486 -521.5486 1.0338886 -2.735746 -2.6983915 8.5358032 -521.5486 0 1335800 -521.54861 -521.54861 -0.33291439 0.24321006 0.28256386 -1.5245171 -521.54861 0 1335900 -521.54861 -521.54861 -0.10692142 -0.10186029 -0.076202898 -0.14270106 -521.54861 0 1336000 -521.54861 -521.54861 0.00064527716 0.00024992643 0.001480016 0.00020588908 -521.54861 0 1336100 -521.54861 -521.54861 -0.00015839496 -0.00018707121 -0.00024877776 -3.9335928e-05 -521.54861 0 1336178 -521.54861 -521.54861 -2.1010172e-08 -7.0828029e-08 5.5985722e-08 -4.818821e-08 -521.54861 0 Loop time of 0.722817 on 1 procs for 565 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 = -521.548291565 -521.548608112 -521.548608112 Force two-norm initial, final = 0.372719 1.21484e-10 Force max component initial, final = 0.259144 5.28774e-11 Final line search alpha, max atom move = 1 5.28774e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60395 | 0.60395 | 0.60395 | 0.0 | 83.56 Neigh | 0.031401 | 0.031401 | 0.031401 | 0.0 | 4.34 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 2.97 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.06522 | | | 9.02 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 = 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 : 1336178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336178 -521.55193 -521.55193 405.61529 196.21521 297.43264 723.19803 -521.55193 0 1336200 -521.55315 -521.55315 -18.510922 -18.78138 -19.477548 -17.273839 -521.55315 0 1336300 -521.55333 -521.55333 -3.7300666 0.62764272 -4.5559723 -7.2618703 -521.55333 0 1336400 -521.55333 -521.55333 -2.7747539 -4.622517 -2.6118202 -1.0899246 -521.55333 0 1336500 -521.55333 -521.55333 -1.326291 -2.2400504 -1.7286602 -0.010162593 -521.55333 0 1336600 -521.55333 -521.55333 -0.55373097 -2.799839 0.25460315 0.88404295 -521.55333 0 1336700 -521.55333 -521.55333 0.0026555743 0.0028640312 0.0025594497 0.002543242 -521.55333 0 1336800 -521.55333 -521.55333 -9.4795719e-08 8.0747561e-07 -1.2317794e-06 1.399166e-07 -521.55333 0 1336874 -521.55333 -521.55333 -2.3969069e-08 -1.4487939e-07 1.4400642e-07 -7.1034233e-08 -521.55333 0 Loop time of 0.896515 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.551926179 -521.553330495 -521.553330495 Force two-norm initial, final = 0.61964 1.6385e-10 Force max component initial, final = 0.539836 1.08169e-10 Final line search alpha, max atom move = 1 1.08169e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75316 | 0.75316 | 0.75316 | 0.0 | 84.01 Neigh | 0.033468 | 0.033468 | 0.033468 | 0.0 | 3.73 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 2.99 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.0821 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336874 -521.59397 -521.59397 -789.41482 -381.19173 -639.86733 -1347.1854 -521.59397 0 1336900 -521.59697 -521.59697 184.30012 117.11614 206.93732 228.8469 -521.59697 0 1337000 -521.59738 -521.59738 47.861188 76.306328 24.688416 42.588821 -521.59738 0 1337100 -521.5974 -521.5974 -0.13060678 -0.35146604 -0.16949176 0.12913748 -521.5974 0 1337200 -521.5974 -521.5974 -0.18500483 -1.1004405 0.85191685 -0.30649083 -521.5974 0 1337300 -521.5974 -521.5974 -0.0094625708 -0.013216169 -0.0064803602 -0.0086911835 -521.5974 0 1337400 -521.5974 -521.5974 -2.4414456e-08 1.4152106e-07 -4.4871632e-07 2.339519e-07 -521.5974 0 1337494 -521.5974 -521.5974 -1.076245e-08 -1.1277262e-08 -1.0625659e-08 -1.0384429e-08 -521.5974 0 Loop time of 0.80827 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.593967078 -521.597399596 -521.597399596 Force two-norm initial, final = 1.16724 1.58265e-11 Force max component initial, final = 1.00578 8.41603e-12 Final line search alpha, max atom move = 1 8.41603e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67103 | 0.67103 | 0.67103 | 0.0 | 83.02 Neigh | 0.039095 | 0.039095 | 0.039095 | 0.0 | 4.84 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.00 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.07301 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1337494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337494 -521.57432 -521.57432 705.15567 589.5854 358.21698 1167.6646 -521.57432 0 1337500 -521.57592 -521.57592 -1094.8296 -1408.9325 -1857.0687 -18.487457 -521.57592 0 1337600 -521.57703 -521.57703 -0.28477974 0.4608108 -4.4967423 3.1815923 -521.57703 0 1337700 -521.57703 -521.57703 0.7052333 -0.40542226 1.4055956 1.1155266 -521.57703 0 1337800 -521.57703 -521.57703 0.42706912 -0.35491324 0.40497223 1.2311484 -521.57703 0 1337900 -521.57703 -521.57703 0.0014767859 -0.038344956 -0.0049321017 0.047707416 -521.57703 0 1338000 -521.57703 -521.57703 0.00016061188 0.0023573434 -0.0018450419 -3.046587e-05 -521.57703 0 1338100 -521.57703 -521.57703 1.6218611e-07 -3.934472e-06 4.952583e-06 -5.3155267e-07 -521.57703 0 1338200 -521.57703 -521.57703 6.7944064e-07 8.8034679e-07 2.4642998e-07 9.1154517e-07 -521.57703 0 1338258 -521.57703 -521.57703 5.8208611e-09 -9.9183322e-09 2.3185137e-08 4.1957788e-09 -521.57703 0 Loop time of 0.969217 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.574322509 -521.577032593 -521.577032593 Force two-norm initial, final = 1.03171 2.54804e-11 Force max component initial, final = 0.871493 1.73092e-11 Final line search alpha, max atom move = 1 1.73092e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81555 | 0.81555 | 0.81555 | 0.0 | 84.15 Neigh | 0.035481 | 0.035481 | 0.035481 | 0.0 | 3.66 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 2.97 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.0883 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338258 -521.53662 -521.53662 713.75625 568.98178 244.0065 1328.2805 -521.53662 0 1338300 -521.53978 -521.53978 -67.831131 -84.874128 -6.6621272 -111.95714 -521.53978 0 1338400 -521.53994 -521.53994 -8.1489916 -6.0664323 -12.539336 -5.8412064 -521.53994 0 1338500 -521.53994 -521.53994 0.55227284 -0.055969278 0.038171325 1.6746165 -521.53994 0 1338600 -521.53994 -521.53994 0.85890732 0.94940018 0.42192029 1.2054015 -521.53994 0 1338700 -521.53994 -521.53994 0.42975429 0.46841291 0.46025028 0.36059969 -521.53994 0 1338800 -521.53994 -521.53994 0.70855205 0.90221155 1.1541208 0.069323789 -521.53994 0 1338900 -521.53994 -521.53994 0.085951635 0.096679898 0.1174052 0.043769802 -521.53994 0 Loop time of 0.841396 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.536620482 -521.539943948 -521.539943948 Force two-norm initial, final = 1.11531 0.000180547 Force max component initial, final = 0.991616 8.76778e-05 Final line search alpha, max atom move = 1 8.76778e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68628 | 0.68628 | 0.68628 | 0.0 | 81.56 Neigh | 0.054403 | 0.054403 | 0.054403 | 0.0 | 6.47 Comm | 0.02574 | 0.02574 | 0.02574 | 0.0 | 3.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07407 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338900 -521.48911 -521.48911 677.47576 499.37509 171.39347 1361.6587 -521.48911 0 1339000 -521.49247 -521.49247 -1.7344921 1.1063282 -2.4850628 -3.8247417 -521.49247 0 1339100 -521.49248 -521.49248 1.0172275 0.27661993 1.6491578 1.1259048 -521.49248 0 1339200 -521.49248 -521.49248 0.43364192 0.15776936 0.54790756 0.59524883 -521.49248 0 1339300 -521.49248 -521.49248 -0.011112127 0.028920187 -0.010295704 -0.051960863 -521.49248 0 1339400 -521.49248 -521.49248 0.028418775 -0.10991293 0.18448505 0.010684203 -521.49248 0 1339500 -521.49248 -521.49248 -0.090228546 0.13177004 -0.27261018 -0.1298455 -521.49248 0 1339523 -521.49248 -521.49248 0.20236722 0.26466061 0.14788747 0.1945536 -521.49248 0 Loop time of 0.814049 on 1 procs for 623 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 = -521.489105443 -521.492476237 -521.492476237 Force two-norm initial, final = 1.11085 0.00027496 Force max component initial, final = 1.0168 0.000197679 Final line search alpha, max atom move = 1 0.000197679 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66684 | 0.66684 | 0.66684 | 0.0 | 81.92 Neigh | 0.05021 | 0.05021 | 0.05021 | 0.0 | 6.17 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 3.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.09 Other | | 0.07162 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1339523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339523 -521.43911 -521.43911 668.26347 507.00923 189.00753 1308.7737 -521.43911 0 1339600 -521.44215 -521.44215 -0.71079345 14.393934 17.330055 -33.856369 -521.44215 0 1339700 -521.44217 -521.44217 -24.776487 -21.07189 -19.685845 -33.571726 -521.44217 0 1339800 -521.44217 -521.44217 0.0022090018 0.0039741451 -0.001527805 0.0041806654 -521.44217 0 1339900 -521.44217 -521.44217 2.9788602e-06 1.7683321e-06 4.6601412e-06 2.5081074e-06 -521.44217 0 1339999 -521.44217 -521.44217 2.7162118e-08 5.3009514e-08 1.2823035e-08 1.5653805e-08 -521.44217 0 Loop time of 0.649051 on 1 procs for 476 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 = -521.439113225 -521.442172155 -521.442172155 Force two-norm initial, final = 1.07553 4.70576e-11 Force max component initial, final = 0.977564 3.96034e-11 Final line search alpha, max atom move = 1 3.96034e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51317 | 0.51317 | 0.51317 | 0.0 | 79.06 Neigh | 0.059581 | 0.059581 | 0.059581 | 0.0 | 9.18 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 3.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.08 Other | | 0.0553 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339999 -521.39317 -521.39317 630.11098 525.4375 241.19163 1123.7038 -521.39317 0 1340000 -521.39323 -521.39323 -233.05805 -307.85539 -509.42027 118.10149 -521.39323 0 1340100 -521.39542 -521.39542 -20.122582 -6.6650504 -39.053804 -14.648892 -521.39542 0 1340200 -521.39546 -521.39546 1.166366 2.3009002 0.0015400395 1.1966578 -521.39546 0 1340300 -521.39546 -521.39546 1.3760182 0.048978222 2.6952943 1.3837819 -521.39546 0 1340400 -521.39546 -521.39546 0.10357029 -0.15320626 0.18459234 0.2793248 -521.39546 0 1340500 -521.39546 -521.39546 0.18386815 0.0047354288 0.69076437 -0.14389534 -521.39546 0 1340600 -521.39546 -521.39546 0.24749993 0.16691088 0.37308435 0.20250457 -521.39546 0 1340700 -521.39546 -521.39546 0.023937501 -0.074470994 0.10326189 0.043021611 -521.39546 0 1340800 -521.39546 -521.39546 -9.2872575e-07 3.9006512e-05 -2.0456257e-05 -2.1336432e-05 -521.39546 0 1340875 -521.39546 -521.39546 -9.4049737e-08 -8.0262701e-08 -1.258191e-07 -7.6067406e-08 -521.39546 0 Loop time of 1.11351 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.393167479 -521.395456236 -521.395456236 Force two-norm initial, final = 0.9583 1.49431e-10 Force max component initial, final = 0.839553 9.4035e-11 Final line search alpha, max atom move = 1 9.4035e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93069 | 0.93069 | 0.93069 | 0.0 | 83.58 Neigh | 0.049486 | 0.049486 | 0.049486 | 0.0 | 4.44 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 2.96 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.09 Other | | 0.09915 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1340875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340875 -521.3538 -521.3538 484.35884 420.04519 238.53408 794.49726 -521.3538 0 1340900 -521.35485 -521.35485 113.2514 268.57921 44.640507 26.53448 -521.35485 0 1341000 -521.35501 -521.35501 -2.4677302 0.88526119 -3.6263388 -4.662113 -521.35501 0 1341100 -521.35501 -521.35501 1.380513 1.569531 1.3201997 1.2518084 -521.35501 0 1341200 -521.35501 -521.35501 0.15603723 -0.063833641 0.20125667 0.33068866 -521.35501 0 1341300 -521.35501 -521.35501 -0.02137646 -0.031645771 -0.017268321 -0.015215287 -521.35501 0 1341400 -521.35501 -521.35501 -0.012750277 -0.014195922 -0.0017584127 -0.022296497 -521.35501 0 1341465 -521.35501 -521.35501 0.00065807556 -0.00069779918 -0.0010643221 0.003736348 -521.35501 0 Loop time of 0.766037 on 1 procs for 590 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 = -521.353800105 -521.355010119 -521.355010119 Force two-norm initial, final = 0.70476 3.6074e-06 Force max component initial, final = 0.593741 2.79224e-06 Final line search alpha, max atom move = 1 2.79224e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64347 | 0.64347 | 0.64347 | 0.0 | 84.00 Neigh | 0.030445 | 0.030445 | 0.030445 | 0.0 | 3.97 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06887 | | | 8.99 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 = 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 : 1341465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341465 -521.3199 -521.3199 253.55359 179.16185 165.26158 416.23733 -521.3199 0 1341500 -521.32023 -521.32023 136.11257 156.88844 101.96173 149.48756 -521.32023 0 1341600 -521.32025 -521.32025 26.793847 13.420344 43.11874 23.842456 -521.32025 0 1341700 -521.32025 -521.32025 -0.77051397 -1.2074254 -0.06441484 -1.0397016 -521.32025 0 1341800 -521.32025 -521.32025 -1.1239213 -0.25618323 -1.7547446 -1.360836 -521.32025 0 1341900 -521.32025 -521.32025 0.19783108 0.33698663 0.17623299 0.080273608 -521.32025 0 1342000 -521.32025 -521.32025 0.33743097 -0.46462279 0.97186146 0.50505425 -521.32025 0 1342100 -521.32025 -521.32025 0.05283436 0.10922259 -0.00050606608 0.049786556 -521.32025 0 1342200 -521.32025 -521.32025 0.21948791 0.24260543 0.20326789 0.2125904 -521.32025 0 1342300 -521.32025 -521.32025 -0.0002465225 0.0023452343 -0.0023383813 -0.00074642041 -521.32025 0 1342360 -521.32025 -521.32025 4.0488571e-05 0.001767438 0.0021254905 -0.0037714627 -521.32025 0 Loop time of 1.14532 on 1 procs for 895 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 = -521.319897098 -521.320253371 -521.320253371 Force two-norm initial, final = 0.365939 3.7112e-06 Force max component initial, final = 0.31112 2.81901e-06 Final line search alpha, max atom move = 1 2.81901e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96572 | 0.96572 | 0.96572 | 0.0 | 84.32 Neigh | 0.0415 | 0.0415 | 0.0415 | 0.0 | 3.62 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 2.94 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.09 Other | | 0.1031 | | | 9.00 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 = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342360 -521.29044 -521.29044 43.571511 -67.96005 67.056092 131.61849 -521.29044 0 1342400 -521.29047 -521.29047 3.8704493 4.2860223 4.9240941 2.4012315 -521.29047 0 1342500 -521.29047 -521.29047 -0.20609016 -1.6253334 -1.2964057 2.3034686 -521.29047 0 1342600 -521.29047 -521.29047 0.010069649 0.011316312 0.010559683 0.0083329519 -521.29047 0 1342649 -521.29047 -521.29047 -7.5490027e-05 -8.4492133e-05 -6.8453531e-05 -7.3524416e-05 -521.29047 0 Loop time of 0.369751 on 1 procs for 289 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 = -521.290440495 -521.290470688 -521.290470688 Force two-norm initial, final = 0.122676 1.16263e-07 Force max component initial, final = 0.0983891 6.3164e-08 Final line search alpha, max atom move = 1 6.3164e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31625 | 0.31625 | 0.31625 | 0.0 | 85.53 Neigh | 0.008641 | 0.008641 | 0.008641 | 0.0 | 2.34 Comm | 0.010679 | 0.010679 | 0.010679 | 0.0 | 2.89 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03378 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1342649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342649 -521.26685 -521.26685 -54.543986 -185.35923 -3.7486082 25.475879 -521.26685 0 1342700 -521.26691 -521.26691 -0.35897615 -0.29510646 -0.31237356 -0.46944841 -521.26691 0 1342800 -521.26691 -521.26691 0.00095282113 -0.03817788 0.069062618 -0.028026275 -521.26691 0 1342900 -521.26691 -521.26691 1.0935659e-05 -7.9122392e-05 0.00028865276 -0.00017672339 -521.26691 0 1343000 -521.26691 -521.26691 8.3970618e-08 5.4560174e-08 8.5913888e-08 1.1143779e-07 -521.26691 0 1343070 -521.26691 -521.26691 -4.7454732e-08 4.3080309e-09 -3.3446328e-08 -1.132259e-07 -521.26691 0 Loop time of 0.518752 on 1 procs for 421 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 = -521.266846437 -521.266907901 -521.266907901 Force two-norm initial, final = 0.144347 9.01659e-11 Force max component initial, final = 0.138565 8.46379e-11 Final line search alpha, max atom move = 1 8.46379e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4467 | 0.4467 | 0.4467 | 0.0 | 86.11 Neigh | 0.0094626 | 0.0094626 | 0.0094626 | 0.0 | 1.82 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.83 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04733 | | | 9.12 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: 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 = 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 : 1343070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343070 -521.25226 -521.25226 -15.388917 -117.6156 -8.4837737 79.932627 -521.25226 0 1343100 -521.25243 -521.25243 -1.5915786 -20.586368 8.532381 7.2792508 -521.25243 0 1343200 -521.25244 -521.25244 0.70209778 0.47203195 0.33961595 1.2946454 -521.25244 0 1343300 -521.25244 -521.25244 0.52206741 0.44601209 0.44107445 0.6791157 -521.25244 0 1343400 -521.25244 -521.25244 0.39904384 0.37937685 0.31992086 0.49783381 -521.25244 0 1343500 -521.25244 -521.25244 0.09500422 0.15045461 0.071187929 0.063370121 -521.25244 0 1343600 -521.25244 -521.25244 0.01319629 0.025775651 0.0037581653 0.010055053 -521.25244 0 1343700 -521.25244 -521.25244 0.0032216745 0.0054153101 0.00053185503 0.0037178584 -521.25244 0 1343800 -521.25244 -521.25244 -3.187493e-05 -0.0005157411 -0.00030545715 0.00072557346 -521.25244 0 1343900 -521.25244 -521.25244 1.0672347e-08 4.2662994e-08 3.213616e-08 -4.2782112e-08 -521.25244 0 1343962 -521.25244 -521.25244 -2.5814353e-09 4.0936171e-09 -7.0856462e-09 -4.7522767e-09 -521.25244 0 Loop time of 1.12664 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.252258668 -521.25243936 -521.25243936 Force two-norm initial, final = 0.123293 1.1255e-11 Force max component initial, final = 0.0879208 5.29655e-12 Final line search alpha, max atom move = 1 5.29655e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96121 | 0.96121 | 0.96121 | 0.0 | 85.32 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 2.60 Comm | 0.032522 | 0.032522 | 0.032522 | 0.0 | 2.89 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.09 Other | | 0.1023 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1343962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343962 -521.24902 -521.24902 100.18802 63.468756 56.446736 180.64856 -521.24902 0 1344000 -521.24929 -521.24929 -4.6057621 -3.8892779 -10.914024 0.98601576 -521.24929 0 1344100 -521.24929 -521.24929 -0.14413253 1.0477085 -0.25836934 -1.2217368 -521.24929 0 1344200 -521.24929 -521.24929 -0.23776791 -0.18494939 -0.22334203 -0.30501233 -521.24929 0 1344300 -521.24929 -521.24929 -0.15975933 -0.079020081 -0.23570367 -0.16455423 -521.24929 0 1344348 -521.24929 -521.24929 -0.0017004067 0.0013005507 -0.0033365397 -0.0030652312 -521.24929 0 Loop time of 0.506904 on 1 procs for 386 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 = -521.24902018 -521.249293321 -521.249293321 Force two-norm initial, final = 0.168777 1.10555e-05 Force max component initial, final = 0.135036 2.4941e-06 Final line search alpha, max atom move = 1 2.4941e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43014 | 0.43014 | 0.43014 | 0.0 | 84.86 Neigh | 0.01514 | 0.01514 | 0.01514 | 0.0 | 2.99 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 2.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.09 Other | | 0.04634 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1344348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344348 -521.25609 -521.25609 179.88213 194.44947 148.36836 196.82858 -521.25609 0 1344400 -521.25644 -521.25644 0.31511517 0.57324857 -0.29525882 0.66735577 -521.25644 0 1344500 -521.25644 -521.25644 0.82500732 1.45243 -0.41635356 1.4389455 -521.25644 0 1344600 -521.25644 -521.25644 0.23753446 0.1217358 0.50338982 0.087477752 -521.25644 0 1344700 -521.25644 -521.25644 0.015086493 -0.14223181 0.49422831 -0.30673702 -521.25644 0 1344800 -521.25644 -521.25644 -0.00046742033 -0.0016144953 0.00029632027 -8.4086011e-05 -521.25644 0 1344900 -521.25644 -521.25644 -1.7351251e-06 -1.1123566e-06 -2.3490014e-06 -1.7440173e-06 -521.25644 0 1344954 -521.25644 -521.25644 3.2943045e-09 2.6891527e-09 5.0728696e-09 2.1208912e-09 -521.25644 0 Loop time of 0.764961 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.25608994 -521.256443747 -521.256443747 Force two-norm initial, final = 0.25111 1.7071e-11 Force max component initial, final = 0.147131 3.79205e-12 Final line search alpha, max atom move = 1 3.79205e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66703 | 0.66703 | 0.66703 | 0.0 | 87.20 Neigh | 0.0054486 | 0.0054486 | 0.0054486 | 0.0 | 0.71 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 2.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.07039 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1344954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344954 -521.26882 -521.26882 141.47503 154.0657 188.87457 81.484827 -521.26882 0 1345000 -521.26931 -521.26931 -5.3969282 -8.6881163 -4.2369682 -3.2657001 -521.26931 0 1345100 -521.26931 -521.26931 -2.1802727 -2.6821513 -2.1510291 -1.7076377 -521.26931 0 1345200 -521.26931 -521.26931 -3.8120693 -4.9916955 -2.3909262 -4.0535862 -521.26931 0 1345300 -521.26931 -521.26931 -1.1905368 -1.7274692 -1.2191336 -0.62500776 -521.26931 0 1345400 -521.26931 -521.26931 -0.55336806 0.26892436 2.7444108 -4.6734393 -521.26931 0 1345500 -521.26931 -521.26931 0.028294736 0.011269548 0.10641214 -0.032797477 -521.26931 0 1345600 -521.26931 -521.26931 0.20342138 0.14714794 0.26232609 0.20079011 -521.26931 0 1345700 -521.26931 -521.26931 -0.0011507275 0.0055922354 0.0077075949 -0.016752013 -521.26931 0 1345800 -521.26931 -521.26931 -7.6909019e-05 -0.00025557566 -0.0002046298 0.0002294784 -521.26931 0 1345900 -521.26931 -521.26931 -7.5010619e-07 -7.3005553e-07 -8.4934345e-07 -6.709196e-07 -521.26931 0 1345910 -521.26931 -521.26931 -1.0698259e-06 -1.53432e-06 -1.5235338e-06 -1.5162386e-07 -521.26931 0 Loop time of 1.22069 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.268817833 -521.26931395 -521.26931395 Force two-norm initial, final = 0.215822 1.62306e-09 Force max component initial, final = 0.141187 1.1469e-09 Final line search alpha, max atom move = 1 1.1469e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 86.28 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 1.75 Comm | 0.034072 | 0.034072 | 0.034072 | 0.0 | 2.79 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.09 Other | | 0.1107 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 35 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 : 1345910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345910 -521.28131 -521.28131 0.0063856093 -17.156682 125.38402 -108.20819 -521.28131 0 1346000 -521.28204 -521.28204 12.684069 15.251218 22.202809 0.59818145 -521.28204 0 1346100 -521.28205 -521.28205 -0.74234358 -2.1447918 -3.7996664 3.7174275 -521.28205 0 1346200 -521.28205 -521.28205 0.036935937 -0.013402638 0.054467725 0.069742725 -521.28205 0 1346300 -521.28205 -521.28205 0.017664871 0.024010386 0.012481784 0.016502442 -521.28205 0 1346350 -521.28205 -521.28205 0.0013215576 0.0012546364 0.0026568031 5.3233274e-05 -521.28205 0 Loop time of 0.565267 on 1 procs for 440 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 = -521.281313908 -521.282046486 -521.282046486 Force two-norm initial, final = 0.163606 2.39758e-06 Force max component initial, final = 0.0937252 1.98573e-06 Final line search alpha, max atom move = 1 1.98573e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4766 | 0.4766 | 0.4766 | 0.0 | 84.31 Neigh | 0.021645 | 0.021645 | 0.021645 | 0.0 | 3.83 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.05008 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1346350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346350 -521.28913 -521.28913 -134.0642 -125.43254 -17.996808 -258.76327 -521.28913 0 1346400 -521.28994 -521.28994 -88.142111 -107.34189 -72.556326 -84.528115 -521.28994 0 1346500 -521.28997 -521.28997 -4.3246676 0.80336125 -15.487896 1.7105324 -521.28997 0 1346600 -521.28997 -521.28997 0.15084346 0.11483314 0.20546699 0.13223025 -521.28997 0 1346700 -521.28997 -521.28997 0.10795651 0.051587859 0.087641597 0.18464008 -521.28997 0 1346800 -521.28997 -521.28997 0.061584078 0.056247452 0.064469075 0.064035707 -521.28997 0 1346900 -521.28997 -521.28997 -0.0013542607 -0.023502704 0.0053402597 0.014099662 -521.28997 0 1347000 -521.28997 -521.28997 -0.008691397 -0.011259268 -0.019315731 0.0045008082 -521.28997 0 1347100 -521.28997 -521.28997 -2.9583851e-05 2.7900784e-05 -0.00011177916 -4.8731727e-06 -521.28997 0 1347200 -521.28997 -521.28997 6.8387972e-07 1.5013337e-06 7.0327023e-07 -1.5296472e-07 -521.28997 0 1347300 -521.28997 -521.28997 -3.5651145e-08 -1.1476943e-07 -1.3103437e-07 1.3885036e-07 -521.28997 0 1347400 -521.28997 -521.28997 -2.8226644e-08 -8.3025471e-08 -3.1307649e-08 2.9653186e-08 -521.28997 0 1347407 -521.28997 -521.28997 1.0856355e-09 3.1551394e-09 -2.5208399e-09 2.6226072e-09 -521.28997 0 Loop time of 1.36423 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.289127008 -521.289967443 -521.289967443 Force two-norm initial, final = 0.238749 1.04727e-11 Force max component initial, final = 0.193411 2.35796e-12 Final line search alpha, max atom move = 1 2.35796e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 85.60 Neigh | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.30 Comm | 0.039131 | 0.039131 | 0.039131 | 0.0 | 2.87 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.09 Other | | 0.1244 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1347407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347407 -521.29032 -521.29032 -157.6062 -12.360818 -165.92465 -294.53313 -521.29032 0 1347500 -521.29088 -521.29088 1.0328269 9.443808 -4.1996382 -2.145689 -521.29088 0 1347600 -521.29089 -521.29089 -0.70116359 -0.38403306 -0.91360019 -0.80585752 -521.29089 0 1347700 -521.29089 -521.29089 0.040100788 -0.02593092 0.05264352 0.093589764 -521.29089 0 1347800 -521.29089 -521.29089 0.0087996389 0.0089281827 0.0095923524 0.0078783814 -521.29089 0 1347900 -521.29089 -521.29089 0.00028455466 -0.0010352567 0.00087856682 0.0010103538 -521.29089 0 1348000 -521.29089 -521.29089 1.6962086e-07 4.8387482e-07 2.6436238e-08 -1.4484854e-09 -521.29089 0 1348100 -521.29089 -521.29089 -1.0803205e-08 -3.9223177e-08 2.042834e-08 -1.3614778e-08 -521.29089 0 1348137 -521.29089 -521.29089 -2.1948633e-09 7.5928313e-09 -7.1831258e-09 -6.9942953e-09 -521.29089 0 Loop time of 0.974426 on 1 procs for 730 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 = -521.29032381 -521.290887386 -521.290887386 Force two-norm initial, final = 0.264344 1.27519e-11 Force max component initial, final = 0.220117 5.67342e-12 Final line search alpha, max atom move = 1 5.67342e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81314 | 0.81314 | 0.81314 | 0.0 | 83.45 Neigh | 0.044456 | 0.044456 | 0.044456 | 0.0 | 4.56 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 2.96 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.087 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1348137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348137 -521.28548 -521.28548 -65.876682 276.47439 -247.30456 -226.79987 -521.28548 0 1348200 -521.28563 -521.28563 26.204406 34.118011 13.81771 30.677496 -521.28563 0 1348300 -521.28563 -521.28563 0.38386872 0.34416897 0.42545208 0.38198512 -521.28563 0 1348400 -521.28563 -521.28563 0.00026625239 -0.0081168463 0.016851431 -0.0079358274 -521.28563 0 1348500 -521.28563 -521.28563 -1.6506233e-07 4.4944889e-06 -5.6658817e-06 6.7620576e-07 -521.28563 0 1348561 -521.28563 -521.28563 -9.4984566e-09 1.7223877e-08 -3.016313e-08 -1.5556117e-08 -521.28563 0 Loop time of 0.569827 on 1 procs for 424 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 = -521.285480733 -521.285634678 -521.285634678 Force two-norm initial, final = 0.326352 4.63041e-11 Force max component initial, final = 0.206594 2.25395e-11 Final line search alpha, max atom move = 1 2.25395e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4767 | 0.4767 | 0.4767 | 0.0 | 83.66 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 4.41 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.94 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.08 Other | | 0.05068 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1348561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348561 -521.27745 -521.27745 30.737488 454.33624 -246.51063 -115.61314 -521.27745 0 1348600 -521.2776 -521.2776 2.3969572 1.6486739 2.0609175 3.4812801 -521.2776 0 1348700 -521.2776 -521.2776 0.01600809 -0.036584397 0.018720917 0.06588775 -521.2776 0 1348800 -521.2776 -521.2776 -0.15089779 -0.095010707 -0.1737078 -0.18397485 -521.2776 0 1348900 -521.2776 -521.2776 -0.021011673 -0.08638184 0.053227684 -0.029880862 -521.2776 0 1349000 -521.2776 -521.2776 -1.712637e-05 -0.00019825626 0.00032529577 -0.00017841862 -521.2776 0 1349100 -521.2776 -521.2776 3.6824077e-07 3.6765703e-07 3.9836303e-07 3.3870225e-07 -521.2776 0 1349165 -521.2776 -521.2776 -4.3446375e-09 -2.7020015e-09 2.4122464e-09 -1.2744158e-08 -521.2776 0 Loop time of 0.750767 on 1 procs for 604 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 = -521.277453806 -521.277595507 -521.277595507 Force two-norm initial, final = 0.398672 1.97444e-11 Force max component initial, final = 0.339478 9.52302e-12 Final line search alpha, max atom move = 1 9.52302e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 87.37 Neigh | 0.004637 | 0.004637 | 0.004637 | 0.0 | 0.62 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.06869 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1349165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349165 -521.26993 -521.26993 20.7672 262.33472 -197.87993 -2.1531795 -521.26993 0 1349200 -521.2705 -521.2705 -3.3860286 -4.66671 3.7414319 -9.2328077 -521.2705 0 1349300 -521.27051 -521.27051 1.2897497 3.0749266 0.99363525 -0.19931259 -521.27051 0 1349400 -521.27051 -521.27051 0.077014184 0.10236377 0.067362489 0.061316291 -521.27051 0 1349460 -521.27051 -521.27051 0.044671894 0.073276705 0.037979409 0.022759567 -521.27051 0 Loop time of 0.397029 on 1 procs for 295 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 = -521.269932316 -521.27051148 -521.27051148 Force two-norm initial, final = 0.266746 7.93315e-05 Force max component initial, final = 0.19602 5.47519e-05 Final line search alpha, max atom move = 1 5.47519e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.336 | 0.336 | 0.336 | 0.0 | 84.63 Neigh | 0.013015 | 0.013015 | 0.013015 | 0.0 | 3.28 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 2.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.08 Other | | 0.03604 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1349460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349460 -521.26406 -521.26406 -46.398443 -156.08615 -133.47952 150.37034 -521.26406 0 1349500 -521.2653 -521.2653 11.159633 3.0888077 22.538475 7.8516159 -521.2653 0 1349600 -521.26536 -521.26536 -2.738944 -2.7155188 -1.7756826 -3.7256305 -521.26536 0 1349700 -521.26536 -521.26536 0.043893982 -0.69525601 -0.32462666 1.1515646 -521.26536 0 1349800 -521.26536 -521.26536 -0.28308133 -0.49789216 -0.34974903 -0.0016028075 -521.26536 0 1349900 -521.26536 -521.26536 0.0032939264 0.0017220525 0.00079524032 0.0073644863 -521.26536 0 1350000 -521.26536 -521.26536 -2.6078663e-07 5.1496992e-06 5.9549825e-06 -1.1887042e-05 -521.26536 0 1350100 -521.26536 -521.26536 -2.4828005e-09 1.4140677e-07 -1.1796058e-07 -3.0894585e-08 -521.26536 0 1350138 -521.26536 -521.26536 -1.6720092e-08 -3.0810881e-08 -7.1845928e-09 -1.2164803e-08 -521.26536 0 Loop time of 0.872767 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 = -521.264060605 -521.265360016 -521.265360016 Force two-norm initial, final = 0.244452 3.86789e-11 Force max component initial, final = 0.116638 2.30269e-11 Final line search alpha, max atom move = 1 2.30269e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73016 | 0.73016 | 0.73016 | 0.0 | 83.66 Neigh | 0.038824 | 0.038824 | 0.038824 | 0.0 | 4.45 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.93 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.07723 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1350138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350138 -521.25774 -521.25774 1.8824568 -334.73529 -70.01141 410.39407 -521.25774 0 1350200 -521.26018 -521.26018 -16.673301 6.843966 -7.3810013 -49.482869 -521.26018 0 1350300 -521.26019 -521.26019 4.0704668 1.815558 5.0842477 5.3115946 -521.26019 0 1350400 -521.26019 -521.26019 1.3529217 1.2604048 0.80438888 1.9939714 -521.26019 0 1350500 -521.26019 -521.26019 0.14514633 -0.31203357 0.66959856 0.077873991 -521.26019 0 1350600 -521.26019 -521.26019 -0.18950956 -0.29377454 0.063144461 -0.3378986 -521.26019 0 1350700 -521.26019 -521.26019 -0.32571935 -0.48837295 -0.18111057 -0.30767452 -521.26019 0 1350800 -521.26019 -521.26019 -0.49520741 -0.44727457 -0.3475734 -0.69077427 -521.26019 0 1350900 -521.26019 -521.26019 0.02851218 0.044133748 -0.067365445 0.10876824 -521.26019 0 1351000 -521.26019 -521.26019 0.042123537 -0.056152227 0.040290943 0.1422319 -521.26019 0 1351090 -521.26019 -521.26019 0.44508152 0.36614472 0.50289734 0.46620249 -521.26019 0 Loop time of 1.23881 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.257739439 -521.260189392 -521.260189392 Force two-norm initial, final = 0.448917 0.000591191 Force max component initial, final = 0.3067 0.000375873 Final line search alpha, max atom move = 1 0.000375873 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 85.18 Neigh | 0.035055 | 0.035055 | 0.035055 | 0.0 | 2.83 Comm | 0.035412 | 0.035412 | 0.035412 | 0.0 | 2.86 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.09 Other | | 0.1118 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1351090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351090 -521.24803 -521.24803 205.66569 -106.34037 -21.533032 744.87048 -521.24803 0 1351100 -521.25129 -521.25129 -737.82926 -1072.9259 -812.02726 -328.53462 -521.25129 0 1351200 -521.25202 -521.25202 -18.396961 -10.386568 -38.146652 -6.6576631 -521.25202 0 1351300 -521.25202 -521.25202 -0.17266562 -0.02527027 -0.23966665 -0.25305994 -521.25202 0 1351400 -521.25202 -521.25202 0.14091724 0.1467339 0.15488385 0.12113397 -521.25202 0 1351500 -521.25202 -521.25202 -4.3516589e-05 -4.3659543e-05 -3.9751561e-05 -4.7138663e-05 -521.25202 0 1351600 -521.25202 -521.25202 3.2312845e-09 2.6763646e-08 -3.268804e-08 1.5618247e-08 -521.25202 0 1351618 -521.25202 -521.25202 1.5470691e-09 -2.3146817e-09 5.3844765e-09 1.5714124e-09 -521.25202 0 Loop time of 0.687744 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.248030006 -521.252022956 -521.252022956 Force two-norm initial, final = 0.619131 1.0032e-11 Force max component initial, final = 0.556736 4.02531e-12 Final line search alpha, max atom move = 1 4.02531e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55739 | 0.55739 | 0.55739 | 0.0 | 81.05 Neigh | 0.050179 | 0.050179 | 0.050179 | 0.0 | 7.30 Comm | 0.020935 | 0.020935 | 0.020935 | 0.0 | 3.04 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.05 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.08 Other | | 0.05831 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1351618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351618 -521.23347 -521.23347 395.59398 197.15706 -6.0205168 995.64538 -521.23347 0 1351700 -521.23862 -521.23862 -4.9228565 -7.2172675 -1.6311461 -5.9201558 -521.23862 0 1351800 -521.23863 -521.23863 1.6433998 1.6704608 0.25695501 3.0027837 -521.23863 0 1351900 -521.23863 -521.23863 0.40049426 0.38448425 0.030619722 0.78637881 -521.23863 0 1352000 -521.23863 -521.23863 -1.0503974 -1.4051135 -1.4912852 -0.25479358 -521.23863 0 1352100 -521.23863 -521.23863 0.2116959 0.16560621 0.23366802 0.23581346 -521.23863 0 1352200 -521.23863 -521.23863 0.098129877 0.13086738 0.058707488 0.10481477 -521.23863 0 1352300 -521.23863 -521.23863 0.35273221 0.16717222 0.54364764 0.34737676 -521.23863 0 1352400 -521.23863 -521.23863 0.046831969 -0.0077423818 0.17006679 -0.021828498 -521.23863 0 1352500 -521.23863 -521.23863 0.012331222 -0.0044323579 0.023639329 0.017786694 -521.23863 0 1352600 -521.23863 -521.23863 0.0083611018 0.017170961 -0.031859304 0.039771649 -521.23863 0 1352700 -521.23863 -521.23863 0.00242046 0.0027121445 0.0015768176 0.0029724178 -521.23863 0 1352800 -521.23863 -521.23863 2.5376562e-07 -1.8291069e-07 5.8001363e-07 3.6419394e-07 -521.23863 0 1352814 -521.23863 -521.23863 7.0512068e-08 7.0536158e-08 6.5928121e-08 7.5071923e-08 -521.23863 0 Loop time of 1.54184 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 = -521.233465582 -521.238633653 -521.238633653 Force two-norm initial, final = 0.813367 9.9489e-11 Force max component initial, final = 0.744323 5.6118e-11 Final line search alpha, max atom move = 1 5.6118e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.311 | 1.311 | 1.311 | 0.0 | 85.03 Neigh | 0.047237 | 0.047237 | 0.047237 | 0.0 | 3.06 Comm | 0.044121 | 0.044121 | 0.044121 | 0.0 | 2.86 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.09 Other | | 0.1378 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1352814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352814 -521.21421 -521.21421 408.22224 224.73449 -35.366497 1035.2987 -521.21421 0 1352900 -521.21927 -521.21927 -7.4633789 -11.717437 -4.6697917 -6.0029078 -521.21927 0 1353000 -521.21931 -521.21931 -0.20446106 -0.28758319 -0.24689462 -0.078905359 -521.21931 0 1353100 -521.21931 -521.21931 -0.064159001 -0.064517024 -0.090238396 -0.037721583 -521.21931 0 1353200 -521.21931 -521.21931 5.3285999e-05 6.986524e-05 -0.00010173922 0.00019173198 -521.21931 0 1353291 -521.21931 -521.21931 2.0436135e-08 1.2897804e-08 2.2211629e-08 2.6198973e-08 -521.21931 0 Loop time of 0.658241 on 1 procs for 477 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 = -521.214207936 -521.219310047 -521.219310047 Force two-norm initial, final = 0.845048 3.76007e-11 Force max component initial, final = 0.774171 1.95897e-11 Final line search alpha, max atom move = 1 1.95897e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52514 | 0.52514 | 0.52514 | 0.0 | 79.78 Neigh | 0.055893 | 0.055893 | 0.055893 | 0.0 | 8.49 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 3.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.05602 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 93 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 : 1353291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353291 -521.19049 -521.19049 255.51222 -8.7212532 -97.461639 872.71954 -521.19049 0 1353300 -521.19368 -521.19368 269.28148 344.26364 267.32224 196.25855 -521.19368 0 1353400 -521.19446 -521.19446 3.5566093 14.844086 1.9463861 -6.1206444 -521.19446 0 1353500 -521.19447 -521.19447 2.3733326 3.9842474 4.4660543 -1.3303038 -521.19447 0 1353600 -521.19447 -521.19447 0.57762394 1.1421196 0.41960033 0.17115185 -521.19447 0 1353700 -521.19447 -521.19447 -0.35958873 -0.44093521 -0.22437152 -0.41345946 -521.19447 0 1353800 -521.19447 -521.19447 -0.52138167 -0.76223957 0.059167039 -0.86107247 -521.19447 0 1353900 -521.19447 -521.19447 -0.29157305 -0.86639848 -0.0343269 0.026006244 -521.19447 0 1354000 -521.19447 -521.19447 0.32965356 0.41971759 0.35937823 0.20986487 -521.19447 0 1354100 -521.19447 -521.19447 0.052254371 -0.0075820778 0.15197114 0.01237405 -521.19447 0 1354200 -521.19447 -521.19447 0.020289497 0.019418622 -0.0049970537 0.046446923 -521.19447 0 1354300 -521.19447 -521.19447 0.044049432 0.027020104 0.025911024 0.079217169 -521.19447 0 1354400 -521.19447 -521.19447 -0.00010145566 -0.00041697834 0.00032181881 -0.00020920745 -521.19447 0 1354500 -521.19447 -521.19447 -3.068646e-08 -3.1592152e-08 -2.0928871e-08 -3.9538356e-08 -521.19447 0 1354531 -521.19447 -521.19447 6.8137945e-08 6.40144e-08 7.2698856e-08 6.770058e-08 -521.19447 0 Loop time of 1.65185 on 1 procs for 1240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.190492216 -521.194467263 -521.194467263 Force two-norm initial, final = 0.707883 8.99887e-11 Force max component initial, final = 0.652768 5.43885e-11 Final line search alpha, max atom move = 1 5.43885e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 84.33 Neigh | 0.060764 | 0.060764 | 0.060764 | 0.0 | 3.68 Comm | 0.047714 | 0.047714 | 0.047714 | 0.0 | 2.89 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.09 Other | | 0.1486 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1354531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354531 -521.16274 -521.16274 35.050619 -322.9712 -166.43698 594.56004 -521.16274 0 1354600 -521.16529 -521.16529 -79.550355 -109.30585 -33.607172 -95.738042 -521.16529 0 1354700 -521.16532 -521.16532 -1.0282171 -0.66396564 -2.4152445 -0.0054412018 -521.16532 0 1354800 -521.16532 -521.16532 -0.25888872 -0.48312139 -0.10255084 -0.19099393 -521.16532 0 1354900 -521.16532 -521.16532 0.042353101 0.12658016 -0.02517628 0.025655422 -521.16532 0 1355000 -521.16532 -521.16532 -0.00011121227 0.00086154533 -0.0016130796 0.00041789752 -521.16532 0 1355100 -521.16532 -521.16532 -4.660071e-08 -7.0274207e-08 -4.1636535e-08 -2.7891386e-08 -521.16532 0 1355150 -521.16532 -521.16532 8.5380366e-09 -3.0535944e-08 6.3040342e-08 -6.8902881e-09 -521.16532 0 Loop time of 0.841184 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.16274225 -521.165324214 -521.165324214 Force two-norm initial, final = 0.566109 5.92677e-11 Force max component initial, final = 0.444803 4.71674e-11 Final line search alpha, max atom move = 1 4.71674e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68875 | 0.68875 | 0.68875 | 0.0 | 81.88 Neigh | 0.052123 | 0.052123 | 0.052123 | 0.0 | 6.20 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.09 Other | | 0.07392 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1355150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355150 -521.13192 -521.13192 -153.76122 -551.34203 -220.15847 310.21684 -521.13192 0 1355200 -521.1334 -521.1334 -10.359591 -14.063179 -4.7909922 -12.224603 -521.1334 0 1355300 -521.13343 -521.13343 0.96782326 0.088054927 0.39196538 2.4234495 -521.13343 0 1355400 -521.13343 -521.13343 -0.039650678 -0.027361646 -0.039695133 -0.051895255 -521.13343 0 1355500 -521.13343 -521.13343 -0.0014049767 -0.0049120652 0.00010333846 0.00059379663 -521.13343 0 1355530 -521.13343 -521.13343 -0.00012080089 0.00012839406 3.2337142e-05 -0.00052313386 -521.13343 0 Loop time of 0.531619 on 1 procs for 380 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.131918282 -521.133427785 -521.133427785 Force two-norm initial, final = 0.531711 4.64025e-07 Force max component initial, final = 0.41252 3.91366e-07 Final line search alpha, max atom move = 1 3.91366e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42727 | 0.42727 | 0.42727 | 0.0 | 80.37 Neigh | 0.041225 | 0.041225 | 0.041225 | 0.0 | 7.75 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.07 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04621 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355530 -521.0995 -521.0995 -250.96016 -621.28106 -249.42516 117.82575 -521.0995 0 1355600 -521.10037 -521.10037 -8.5720386 -20.86656 2.3448955 -7.1944516 -521.10037 0 1355700 -521.10037 -521.10037 0.01288082 -0.001000581 -0.012845715 0.052488755 -521.10037 0 1355800 -521.10037 -521.10037 -9.9801254e-05 -8.6452148e-05 -8.7486906e-05 -0.00012546471 -521.10037 0 1355895 -521.10037 -521.10037 6.6269951e-08 2.2304808e-07 9.0852305e-08 -1.1509053e-07 -521.10037 0 Loop time of 0.479099 on 1 procs for 365 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 = -521.099504342 -521.100372075 -521.100372075 Force two-norm initial, final = 0.527797 4.87223e-10 Force max component initial, final = 0.46487 1.66917e-10 Final line search alpha, max atom move = 1 1.66917e-10 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40254 | 0.40254 | 0.40254 | 0.0 | 84.02 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 4.01 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 2.92 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.09 Other | | 0.04287 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1355895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355895 -521.06762 -521.06762 -255.60265 -570.52313 -261.1362 64.851371 -521.06762 0 1355900 -521.06786 -521.06786 135.14877 796.67212 276.65725 -667.88308 -521.06786 0 1356000 -521.06812 -521.06812 -1.2429599 -0.39076137 0.37286987 -3.7109882 -521.06812 0 1356100 -521.06813 -521.06813 0.43162182 0.51839521 0.34215488 0.43431538 -521.06813 0 1356200 -521.06813 -521.06813 0.079681526 -0.22950774 0.39987185 0.068680471 -521.06813 0 1356300 -521.06813 -521.06813 0.02115877 0.043295202 5.5101812e-05 0.020126006 -521.06813 0 1356400 -521.06813 -521.06813 0.041014149 -0.019043572 0.22004374 -0.077957718 -521.06813 0 1356500 -521.06813 -521.06813 0.06212728 0.027502918 0.079200942 0.07967798 -521.06813 0 1356600 -521.06813 -521.06813 -0.028119217 -0.035792336 -0.03982827 -0.0087370437 -521.06813 0 1356700 -521.06813 -521.06813 0.00010572193 -0.00045260177 0.00050817831 0.00026158924 -521.06813 0 1356800 -521.06813 -521.06813 1.593541e-05 -3.9979901e-06 1.5642643e-05 3.6161579e-05 -521.06813 0 1356900 -521.06813 -521.06813 5.6657955e-06 -1.9329064e-05 2.0101341e-05 1.6225109e-05 -521.06813 0 1357000 -521.06813 -521.06813 5.4634996e-08 1.0977139e-07 7.8137686e-08 -2.4004087e-08 -521.06813 0 1357081 -521.06813 -521.06813 1.0718128e-08 1.3320557e-08 1.3580414e-08 5.253414e-09 -521.06813 0 Loop time of 1.50261 on 1 procs for 1186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.06762016 -521.068126294 -521.068126294 Force two-norm initial, final = 0.484326 2.00365e-11 Force max component initial, final = 0.42689 1.01613e-11 Final line search alpha, max atom move = 1 1.01613e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 86.71 Neigh | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.13 Comm | 0.041885 | 0.041885 | 0.041885 | 0.0 | 2.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.10 Other | | 0.1391 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1357081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357081 -521.03945 -521.03945 -183.03952 -436.16211 -256.30681 143.35036 -521.03945 0 1357100 -521.03975 -521.03975 -51.239716 -49.507207 -47.258887 -56.953054 -521.03975 0 1357200 -521.03976 -521.03976 1.4741976 1.944391 1.2535053 1.2246966 -521.03976 0 1357300 -521.03976 -521.03976 1.4757343 0.12364716 2.3350536 1.9685022 -521.03976 0 1357400 -521.03976 -521.03976 0.92197712 1.2871079 0.50689585 0.97192763 -521.03976 0 1357500 -521.03977 -521.03977 2.5406217 3.2431683 2.5808147 1.7978822 -521.03977 0 1357600 -521.03977 -521.03977 -0.022030986 0.06573734 -0.13410897 0.0022786763 -521.03977 0 1357700 -521.03977 -521.03977 0.21189906 0.16138205 0.31078357 0.16353157 -521.03977 0 1357800 -521.03977 -521.03977 0.010793608 0.0085773659 0.0094345108 0.014368947 -521.03977 0 1357900 -521.03977 -521.03977 -6.7070848e-05 -1.7981651e-05 -8.9528794e-05 -9.3702098e-05 -521.03977 0 1358000 -521.03977 -521.03977 7.6755992e-08 2.3206961e-09 5.4698664e-07 -3.1903936e-07 -521.03977 0 1358091 -521.03977 -521.03977 -8.580621e-11 7.3931466e-09 -1.0160005e-08 2.5094398e-09 -521.03977 0 Loop time of 1.29819 on 1 procs for 1010 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 = -521.039454981 -521.039765146 -521.039765146 Force two-norm initial, final = 0.401145 1.17272e-11 Force max component initial, final = 0.326351 7.60224e-12 Final line search alpha, max atom move = 1 7.60224e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 86.11 Neigh | 0.022769 | 0.022769 | 0.022769 | 0.0 | 1.75 Comm | 0.036811 | 0.036811 | 0.036811 | 0.0 | 2.84 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.09 Other | | 0.1193 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1358091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358091 -521.01882 -521.01882 -23.829927 -170.94868 -208.86159 308.32049 -521.01882 0 1358100 -521.01899 -521.01899 -50.327386 -119.87792 -78.905398 47.801157 -521.01899 0 1358200 -521.01908 -521.01908 -1.0556086 -1.3619409 -1.9111547 0.10626997 -521.01908 0 1358300 -521.01908 -521.01908 0.16546739 -0.39812191 0.80197411 0.092549976 -521.01908 0 1358400 -521.01908 -521.01908 0.79989755 0.85561292 0.96789222 0.57618749 -521.01908 0 1358500 -521.01908 -521.01908 -0.41309282 -0.329562 -0.23074462 -0.67897184 -521.01908 0 1358600 -521.01908 -521.01908 0.015543938 0.072058124 -0.016128844 -0.009297467 -521.01908 0 1358700 -521.01908 -521.01908 -0.029312193 0.0016602415 -0.058511447 -0.031085374 -521.01908 0 1358800 -521.01908 -521.01908 0.019368057 0.043275188 -0.054623376 0.069452358 -521.01908 0 1358900 -521.01908 -521.01908 6.0795603e-06 8.0042679e-06 4.8884365e-06 5.3459766e-06 -521.01908 0 1358976 -521.01908 -521.01908 1.1001392e-09 1.0449538e-08 -7.2890537e-08 6.5741417e-08 -521.01908 0 Loop time of 1.12912 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 = -521.018817408 -521.019079172 -521.019079172 Force two-norm initial, final = 0.311692 1.11127e-10 Force max component initial, final = 0.230695 5.45444e-11 Final line search alpha, max atom move = 1 5.45444e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95775 | 0.95775 | 0.95775 | 0.0 | 84.82 Neigh | 0.034834 | 0.034834 | 0.034834 | 0.0 | 3.09 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 2.90 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 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: 4536 ave 4536 max 4536 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 = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358976 -521.00894 -521.00894 194.63244 224.79918 -106.02413 465.12227 -521.00894 0 1359000 -521.00918 -521.00918 -114.44248 -120.12409 -133.23847 -89.964892 -521.00918 0 1359100 -521.00924 -521.00924 -0.9718271 -1.1644944 0.17196948 -1.9229564 -521.00924 0 1359200 -521.00924 -521.00924 -0.18628617 -0.16697103 -0.22511035 -0.16677713 -521.00924 0 1359300 -521.00924 -521.00924 -0.0017409811 0.00031148471 -0.0069226226 0.0013881947 -521.00924 0 1359400 -521.00924 -521.00924 3.2714663e-07 1.6131969e-06 -8.9174274e-07 2.5998576e-07 -521.00924 0 1359456 -521.00924 -521.00924 -1.4656255e-07 -1.3542516e-07 -1.5540991e-07 -1.4885258e-07 -521.00924 0 Loop time of 0.633502 on 1 procs for 480 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.008937894 -521.00923597 -521.00923597 Force two-norm initial, final = 0.39735 1.90751e-10 Force max component initial, final = 0.348034 1.16309e-10 Final line search alpha, max atom move = 1 1.16309e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52339 | 0.52339 | 0.52339 | 0.0 | 82.62 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 5.46 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.97 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.05607 | | | 8.85 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 = 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 : 1359456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359456 -521.01159 -521.01159 358.04791 591.47833 7.3421898 475.32321 -521.01159 0 1359500 -521.01183 -521.01183 40.089907 40.466659 24.622641 55.180421 -521.01183 0 1359600 -521.01184 -521.01184 1.5931897 1.1314575 1.5519119 2.0961996 -521.01184 0 1359700 -521.01184 -521.01184 -0.032222052 -0.029380244 -0.032634553 -0.03465136 -521.01184 0 1359800 -521.01184 -521.01184 -4.1827469e-06 -1.0764672e-05 4.8417936e-06 -6.6253622e-06 -521.01184 0 1359881 -521.01184 -521.01184 -2.17748e-08 9.8765917e-08 -1.1837007e-07 -4.5720249e-08 -521.01184 0 Loop time of 0.54831 on 1 procs for 425 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 = -521.011590878 -521.011844407 -521.011844407 Force two-norm initial, final = 0.569159 1.22617e-10 Force max component initial, final = 0.442625 8.86003e-11 Final line search alpha, max atom move = 1 8.86003e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45884 | 0.45884 | 0.45884 | 0.0 | 83.68 Neigh | 0.023434 | 0.023434 | 0.023434 | 0.0 | 4.27 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 2.97 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.08 Other | | 0.04924 | | | 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: 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 = 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 : 1359881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359881 -521.02632 -521.02632 351.28326 732.31727 61.88803 259.64449 -521.02632 0 1359900 -521.02643 -521.02643 -19.9014 7.5362972 -54.924983 -12.315514 -521.02643 0 1360000 -521.02645 -521.02645 0.86018651 1.0469487 0.4657956 1.0678153 -521.02645 0 1360100 -521.02645 -521.02645 0.022219057 0.21777427 0.087440219 -0.23855732 -521.02645 0 1360200 -521.02645 -521.02645 -0.19678912 -0.60057812 -0.16270046 0.17291121 -521.02645 0 1360300 -521.02645 -521.02645 0.13104739 0.05226595 0.16450789 0.17636832 -521.02645 0 1360400 -521.02645 -521.02645 1.4995506e-05 3.3445106e-06 4.4531413e-05 -2.8894052e-06 -521.02645 0 1360500 -521.02645 -521.02645 -1.9947595e-07 -3.5654626e-07 1.1999392e-06 -1.4418208e-06 -521.02645 0 1360600 -521.02645 -521.02645 -3.9327034e-09 -3.7070103e-09 -4.4784837e-09 -3.6126161e-09 -521.02645 0 Loop time of 0.904945 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.026315084 -521.026452774 -521.026452774 Force two-norm initial, final = 0.584553 8.23135e-12 Force max component initial, final = 0.548091 3.35242e-12 Final line search alpha, max atom move = 1 3.35242e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77279 | 0.77279 | 0.77279 | 0.0 | 85.40 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.48 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.87 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.08272 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1360600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360600 -521.05067 -521.05067 189.2836 636.85637 41.074183 -110.07976 -521.05067 0 1360700 -521.05099 -521.05099 -5.5671326 6.0855562 -22.500981 -0.2859731 -521.05099 0 1360800 -521.05099 -521.05099 -1.5383008 -2.9165426 -0.26894671 -1.4294132 -521.05099 0 1360900 -521.05099 -521.05099 -0.81324583 -0.61457197 -0.58141005 -1.2437555 -521.05099 0 1361000 -521.05099 -521.05099 0.04882059 0.012981941 -0.015427141 0.14890697 -521.05099 0 1361100 -521.051 -521.051 -0.41080458 -0.83037972 -0.1443218 -0.25771222 -521.051 0 1361200 -521.051 -521.051 -0.15933348 0.11518601 -0.44029776 -0.15288868 -521.051 0 1361300 -521.051 -521.051 -0.23860113 -0.30531903 -0.22803263 -0.18245173 -521.051 0 1361400 -521.051 -521.051 -0.0086433926 -0.022606527 -9.4664356e-05 -0.0032289865 -521.051 0 1361500 -521.051 -521.051 -9.8525212e-05 -0.00017910349 -5.371475e-05 -6.2757394e-05 -521.051 0 1361600 -521.051 -521.051 -2.4238237e-06 -1.7372635e-05 1.6410891e-05 -6.3097261e-06 -521.051 0 1361700 -521.051 -521.051 -5.9796414e-06 -4.055824e-06 -6.2032981e-06 -7.6798021e-06 -521.051 0 1361762 -521.051 -521.051 -9.0869138e-09 -4.6341081e-09 -4.4713517e-09 -1.8155282e-08 -521.051 0 Loop time of 1.45903 on 1 procs for 1162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.050665555 -521.050995676 -521.050995676 Force two-norm initial, final = 0.490146 1.53905e-11 Force max component initial, final = 0.47669 1.35908e-11 Final line search alpha, max atom move = 1 1.35908e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 86.04 Neigh | 0.024797 | 0.024797 | 0.024797 | 0.0 | 1.70 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 2.86 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.10 Other | | 0.1355 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1361762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361762 -521.08263 -521.08263 3.9626909 489.28304 -3.0032492 -474.39172 -521.08263 0 1361800 -521.08361 -521.08361 -1.1229434 -38.200911 27.419865 7.412216 -521.08361 0 1361900 -521.08365 -521.08365 -0.58972441 -0.63204962 -0.62769332 -0.5094303 -521.08365 0 1362000 -521.08365 -521.08365 -0.3129287 -0.30639394 -0.38803013 -0.24436205 -521.08365 0 1362100 -521.08365 -521.08365 -0.00032689753 -0.00021622633 -0.00065293491 -0.00011153135 -521.08365 0 1362197 -521.08365 -521.08365 3.0825138e-08 1.9715208e-08 2.9615689e-08 4.3144518e-08 -521.08365 0 Loop time of 0.561391 on 1 procs for 435 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 = -521.082632206 -521.083649464 -521.083649464 Force two-norm initial, final = 0.523969 4.2935e-11 Force max component initial, final = 0.366232 3.22978e-11 Final line search alpha, max atom move = 1 3.22978e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47769 | 0.47769 | 0.47769 | 0.0 | 85.09 Neigh | 0.014869 | 0.014869 | 0.014869 | 0.0 | 2.65 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.05197 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1362197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362197 -521.12188 -521.12188 -118.33811 406.61914 -22.830006 -738.80346 -521.12188 0 1362200 -521.12209 -521.12209 42.243295 -462.13217 -122.11763 710.97968 -521.12209 0 1362300 -521.12379 -521.12379 21.838333 2.5123998 17.711651 45.290948 -521.12379 0 1362400 -521.12381 -521.12381 -2.0664489 1.3348785 -2.6055138 -4.9287114 -521.12381 0 1362500 -521.12381 -521.12381 -0.29867485 -0.28716888 -0.11971469 -0.48914098 -521.12381 0 1362600 -521.12381 -521.12381 -0.0055759565 0.047533051 0.004008953 -0.068269873 -521.12381 0 1362700 -521.12381 -521.12381 -5.6363603e-05 -2.9588416e-05 -0.00012665792 -1.2844475e-05 -521.12381 0 1362780 -521.12381 -521.12381 -3.2807807e-08 -4.6041856e-08 -5.9345305e-08 6.9637404e-09 -521.12381 0 Loop time of 0.787145 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.121881028 -521.123810857 -521.123810857 Force two-norm initial, final = 0.651744 6.22235e-11 Force max component initial, final = 0.552954 4.4411e-11 Final line search alpha, max atom move = 1 4.4411e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63494 | 0.63494 | 0.63494 | 0.0 | 80.66 Neigh | 0.057516 | 0.057516 | 0.057516 | 0.0 | 7.31 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 3.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.08 Other | | 0.06925 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1362780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362780 -521.16802 -521.16802 -200.04623 327.42851 -20.178732 -907.38846 -521.16802 0 1362800 -521.1706 -521.1706 -18.215432 -28.317258 -8.2083089 -18.120731 -521.1706 0 1362900 -521.17087 -521.17087 -12.3644 26.949432 -23.903729 -40.138904 -521.17087 0 1363000 -521.17088 -521.17088 0.40453424 0.90742101 0.44596762 -0.13978592 -521.17088 0 1363100 -521.17088 -521.17088 0.018762267 0.095353359 -0.014776061 -0.024290498 -521.17088 0 1363200 -521.17088 -521.17088 2.7263022e-05 -4.3780381e-05 -4.4015811e-05 0.00016958526 -521.17088 0 1363300 -521.17088 -521.17088 3.9349279e-05 4.3745915e-05 3.3424538e-05 4.0877383e-05 -521.17088 0 1363400 -521.17088 -521.17088 1.3387658e-08 1.6439126e-08 1.2419374e-08 1.1304474e-08 -521.17088 0 1363445 -521.17088 -521.17088 -2.2079017e-09 -5.0296595e-09 2.1957806e-09 -3.7898263e-09 -521.17088 0 Loop time of 0.834299 on 1 procs for 665 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 = -521.168018471 -521.170875099 -521.170875099 Force two-norm initial, final = 0.748772 5.41751e-12 Force max component initial, final = 0.679034 3.76271e-12 Final line search alpha, max atom move = 1 3.76271e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 85.76 Neigh | 0.016919 | 0.016919 | 0.016919 | 0.0 | 2.03 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 2.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.07693 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1363445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363445 -521.21896 -521.21896 -292.26163 166.30249 -18.717419 -1024.37 -521.21896 0 1363500 -521.22272 -521.22272 -12.59871 -9.6551019 -16.432484 -11.708543 -521.22272 0 1363600 -521.22278 -521.22278 -4.7703027 -4.8836759 -7.3621865 -2.0650457 -521.22278 0 1363700 -521.22278 -521.22278 -0.002158541 0.00095543638 -0.0054316223 -0.0019994371 -521.22278 0 1363800 -521.22278 -521.22278 9.6007623e-05 9.8076473e-05 0.00010085227 8.9094129e-05 -521.22278 0 1363900 -521.22278 -521.22278 -6.4837417e-09 -8.5925139e-09 -1.0320608e-08 -5.3810301e-10 -521.22278 0 1363921 -521.22278 -521.22278 -4.7480631e-09 3.5818023e-09 7.552625e-09 -2.5378617e-08 -521.22278 0 Loop time of 0.643038 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.218963805 -521.22277712 -521.22277712 Force two-norm initial, final = 0.810761 2.0955e-11 Force max component initial, final = 0.766439 1.89908e-11 Final line search alpha, max atom move = 1 1.89908e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51438 | 0.51438 | 0.51438 | 0.0 | 79.99 Neigh | 0.051986 | 0.051986 | 0.051986 | 0.0 | 8.08 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 3.17 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05563 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1363921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363921 -521.27117 -521.27117 -409.91555 -67.945587 -35.280541 -1126.5205 -521.27117 0 1364000 -521.27592 -521.27592 49.961684 1.5330919 -15.534282 163.88624 -521.27592 0 1364100 -521.27599 -521.27599 -2.1930944 -1.2722081 -3.0478167 -2.2592583 -521.27599 0 1364200 -521.27599 -521.27599 -0.71174409 0.14994704 -1.3505955 -0.93458384 -521.27599 0 1364300 -521.27599 -521.27599 -0.51883733 -0.54385851 -1.5127174 0.50006396 -521.27599 0 1364400 -521.27599 -521.27599 -0.23349358 -0.25326605 -0.18619814 -0.26101654 -521.27599 0 1364500 -521.27599 -521.27599 -0.10651261 -0.20997016 -0.088374305 -0.021193352 -521.27599 0 1364600 -521.27599 -521.27599 -0.17457369 -0.2003743 0.045270646 -0.36861743 -521.27599 0 1364643 -521.27599 -521.27599 0.024474527 -0.16579575 0.22574092 0.013478408 -521.27599 0 Loop time of 0.95981 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 = -521.271173477 -521.275992868 -521.275992868 Force two-norm initial, final = 0.884988 0.000214689 Force max component initial, final = 0.842691 0.000168818 Final line search alpha, max atom move = 1 0.000168818 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78995 | 0.78995 | 0.78995 | 0.0 | 82.30 Neigh | 0.053317 | 0.053317 | 0.053317 | 0.0 | 5.55 Comm | 0.029203 | 0.029203 | 0.029203 | 0.0 | 3.04 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.0863 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1364643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364643 -521.32095 -521.32095 -507.62801 -250.9949 -62.66088 -1209.2282 -521.32095 0 1364700 -521.32629 -521.32629 72.663928 27.33121 -48.006839 238.66741 -521.32629 0 1364800 -521.32659 -521.32659 1.598903 0.78149777 3.1938023 0.821409 -521.32659 0 1364900 -521.3266 -521.3266 1.5429433 2.7868 -0.06645541 1.9084853 -521.3266 0 1365000 -521.3266 -521.3266 -0.15800771 0.3580649 -0.767077 -0.06501103 -521.3266 0 1365100 -521.3266 -521.3266 0.63737093 0.81542813 1.1313361 -0.034651456 -521.3266 0 1365200 -521.3266 -521.3266 -0.0026744233 0.010481798 -0.016151747 -0.0023533212 -521.3266 0 1365300 -521.3266 -521.3266 -0.0053514011 0.02109489 0.019963152 -0.057112245 -521.3266 0 1365400 -521.3266 -521.3266 -0.00017108677 0.000242006 -0.00015033996 -0.00060492637 -521.3266 0 1365404 -521.3266 -521.3266 0.00059490346 0.00055349351 0.00068984344 0.00054137344 -521.3266 0 Loop time of 0.99426 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.320952317 -521.326596599 -521.326596599 Force two-norm initial, final = 0.967711 8.426e-07 Force max component initial, final = 0.904336 5.1574e-07 Final line search alpha, max atom move = 1 5.1574e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80694 | 0.80694 | 0.80694 | 0.0 | 81.16 Neigh | 0.068767 | 0.068767 | 0.068767 | 0.0 | 6.92 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 3.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.08669 | | | 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: 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 = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365404 -521.36578 -521.36578 -531.86475 -260.0195 -81.028463 -1254.5463 -521.36578 0 1365500 -521.37166 -521.37166 37.190612 56.099449 10.467442 45.004945 -521.37166 0 1365600 -521.37173 -521.37173 3.9039289 2.1673716 7.2035745 2.3408405 -521.37173 0 1365700 -521.37173 -521.37173 2.3423152 5.312816 0.14963947 1.5644901 -521.37173 0 1365800 -521.37173 -521.37173 3.6554249 5.0575005 5.584222 0.32455213 -521.37173 0 1365900 -521.37174 -521.37174 -0.026492879 -0.41731302 0.83568237 -0.49784799 -521.37174 0 1366000 -521.37174 -521.37174 -0.0010402785 -0.00013681586 0.0016072695 -0.0045912892 -521.37174 0 1366100 -521.37174 -521.37174 4.5033437e-06 4.8243286e-05 3.7970321e-06 -3.8530287e-05 -521.37174 0 1366163 -521.37174 -521.37174 1.1693443e-08 -2.8596258e-08 5.8851131e-08 4.8254553e-09 -521.37174 0 Loop time of 1.02077 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.365779191 -521.371735386 -521.371735386 Force two-norm initial, final = 1.00198 1.142e-10 Force max component initial, final = 0.937965 4.39851e-11 Final line search alpha, max atom move = 1 4.39851e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84637 | 0.84637 | 0.84637 | 0.0 | 82.92 Neigh | 0.049449 | 0.049449 | 0.049449 | 0.0 | 4.84 Comm | 0.030826 | 0.030826 | 0.030826 | 0.0 | 3.02 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.09303 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 83 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 : 1366163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366163 -521.40544 -521.40544 -518.5064 -180.49734 -74.721593 -1300.3003 -521.40544 0 1366200 -521.41087 -521.41087 281.88575 176.61146 535.57229 133.4735 -521.41087 0 1366300 -521.4113 -521.4113 -6.9936479 -3.5464676 -5.520939 -11.913537 -521.4113 0 1366400 -521.4113 -521.4113 -1.2833313 -7.1634432 2.1437359 1.1697135 -521.4113 0 1366500 -521.4113 -521.4113 -0.00031815062 -0.00025252721 -0.00010907954 -0.00059284509 -521.4113 0 1366537 -521.4113 -521.4113 0.00037781808 0.00047783853 0.00035957526 0.00029604045 -521.4113 0 Loop time of 0.544812 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.405440309 -521.411302406 -521.411302406 Force two-norm initial, final = 1.02035 7.15741e-07 Force max component initial, final = 0.971886 3.57017e-07 Final line search alpha, max atom move = 1 3.57017e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 77.69 Neigh | 0.056266 | 0.056266 | 0.056266 | 0.0 | 10.33 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.21 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.09 Other | | 0.04723 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366537 -521.44308 -521.44308 -604.57519 -358.12357 -45.493593 -1410.1084 -521.44308 0 1366600 -521.44865 -521.44865 -72.94295 -70.949706 -95.049859 -52.829285 -521.44865 0 1366700 -521.44896 -521.44896 1.7855265 3.1484683 2.4175159 -0.20940474 -521.44896 0 1366800 -521.44896 -521.44896 0.44834979 0.76438141 0.16748336 0.4131846 -521.44896 0 1366900 -521.44896 -521.44896 0.13084469 0.14235864 0.13502296 0.11515247 -521.44896 0 1367000 -521.44896 -521.44896 -4.4486116e-07 1.0170639e-07 -8.5767941e-07 -5.7861046e-07 -521.44896 0 1367100 -521.44896 -521.44896 3.5385488e-08 3.8974947e-08 4.3749015e-08 2.3432502e-08 -521.44896 0 1367110 -521.44896 -521.44896 1.4555069e-09 3.81376e-09 -8.464577e-10 1.3992183e-09 -521.44896 0 Loop time of 0.7564 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.443076491 -521.448959581 -521.448959581 Force two-norm initial, final = 1.11799 8.79502e-12 Force max component initial, final = 1.05364 2.8486e-12 Final line search alpha, max atom move = 1 2.8486e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61267 | 0.61267 | 0.61267 | 0.0 | 81.00 Neigh | 0.053527 | 0.053527 | 0.053527 | 0.0 | 7.08 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 3.07 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.08 Other | | 0.06619 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1367110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367110 -521.48422 -521.48422 -797.7572 -884.96822 4.2436473 -1512.547 -521.48422 0 1367200 -521.4899 -521.4899 5.1343439 2.9877281 3.8933408 8.5219627 -521.4899 0 1367300 -521.48994 -521.48994 8.0500656 6.3793849 7.6737078 10.097104 -521.48994 0 1367400 -521.48994 -521.48994 0.13755931 -0.05343493 0.29931753 0.16679534 -521.48994 0 1367500 -521.48994 -521.48994 -0.007735148 -0.015649247 -0.0077875878 0.00023139031 -521.48994 0 1367600 -521.48994 -521.48994 -4.1495531e-06 -6.0683339e-06 -3.9082395e-06 -2.4720858e-06 -521.48994 0 1367700 -521.48994 -521.48994 -4.0076795e-08 -4.6550247e-07 1.673472e-07 1.7792488e-07 -521.48994 0 1367712 -521.48994 -521.48994 2.8019807e-08 3.7033273e-08 1.0822198e-08 3.6203951e-08 -521.48994 0 Loop time of 0.783183 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.484224078 -521.489936025 -521.489936025 Force two-norm initial, final = 1.33119 5.31741e-11 Force max component initial, final = 1.12978 2.7654e-11 Final line search alpha, max atom move = 1 2.7654e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64895 | 0.64895 | 0.64895 | 0.0 | 82.86 Neigh | 0.038917 | 0.038917 | 0.038917 | 0.0 | 4.97 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 3.01 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.07088 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1367712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367712 -521.53072 -521.53072 -846.12173 -1275.7951 79.671609 -1342.2417 -521.53072 0 1367800 -521.53466 -521.53466 -1.3765655 -5.2121286 2.6059876 -1.5235555 -521.53466 0 1367900 -521.53467 -521.53467 -2.7635624 -7.6666325 -2.4461194 1.8220646 -521.53467 0 1368000 -521.53467 -521.53467 -3.1876885 -2.0231804 -3.4983129 -4.0415722 -521.53467 0 1368100 -521.53467 -521.53467 0.012261433 -0.25420266 -0.13651005 0.42749701 -521.53467 0 1368200 -521.53467 -521.53467 -0.036416481 -0.088905303 -0.033116054 0.012771916 -521.53467 0 1368300 -521.53467 -521.53467 -0.013432539 -0.0057149618 -0.020450339 -0.014132317 -521.53467 0 1368400 -521.53467 -521.53467 -0.018984717 0.046677525 -0.062225643 -0.041406034 -521.53467 0 1368500 -521.53467 -521.53467 -0.00085795731 -0.0089178385 0.0061794578 0.0001645088 -521.53467 0 1368600 -521.53467 -521.53467 -0.0002648162 -0.0002588037 -0.00027420378 -0.00026144111 -521.53467 0 1368700 -521.53467 -521.53467 -0.00033931039 -0.00025356161 -0.00051471015 -0.0002496594 -521.53467 0 1368800 -521.53467 -521.53467 2.0212402e-05 2.9560618e-05 6.6720561e-06 2.4404531e-05 -521.53467 0 1368900 -521.53467 -521.53467 1.1813537e-08 9.6340472e-09 1.6012261e-08 9.7943044e-09 -521.53467 0 1368916 -521.53467 -521.53467 -5.2249284e-09 -1.4826813e-09 -7.7767433e-09 -6.4153607e-09 -521.53467 0 Loop time of 1.53548 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.530720076 -521.534671321 -521.534671321 Force two-norm initial, final = 1.39795 1.53091e-11 Force max component initial, final = 1.00216 5.80284e-12 Final line search alpha, max atom move = 1 5.80284e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 85.36 Neigh | 0.037366 | 0.037366 | 0.037366 | 0.0 | 2.43 Comm | 0.044677 | 0.044677 | 0.044677 | 0.0 | 2.91 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.09 Other | | 0.1411 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1368916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368916 -521.57299 -521.57299 -521.56903 -1021.4188 199.5617 -742.85001 -521.57299 0 1369000 -521.57419 -521.57419 -83.23521 -99.197593 -79.874859 -70.633179 -521.57419 0 1369100 -521.57421 -521.57421 -17.517086 -13.001284 -4.9440616 -34.605911 -521.57421 0 1369200 -521.57421 -521.57421 0.22550338 0.13767943 0.37609595 0.16273475 -521.57421 0 1369300 -521.57421 -521.57421 0.37972202 0.40415141 0.35748531 0.37752933 -521.57421 0 1369400 -521.57421 -521.57421 0.016839169 0.018571599 0.011961381 0.019984526 -521.57421 0 1369500 -521.57421 -521.57421 0.00036984532 0.00047088787 0.00033736806 0.00030128003 -521.57421 0 1369600 -521.57421 -521.57421 7.1934023e-05 6.418826e-05 9.4999649e-05 5.661416e-05 -521.57421 0 1369684 -521.57421 -521.57421 9.2535962e-09 -1.2313946e-08 2.2617914e-07 -1.8610441e-07 -521.57421 0 Loop time of 0.97738 on 1 procs for 768 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.572994329 -521.574209088 -521.574209088 Force two-norm initial, final = 0.960191 2.2531e-10 Force max component initial, final = 0.762345 1.68744e-10 Final line search alpha, max atom move = 1 1.68744e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82026 | 0.82026 | 0.82026 | 0.0 | 83.92 Neigh | 0.038983 | 0.038983 | 0.038983 | 0.0 | 3.99 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.09 Other | | 0.08827 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1369684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369684 -521.59659 -521.59659 33.245238 -309.79368 337.39599 72.133406 -521.59659 0 1369700 -521.59679 -521.59679 -69.075896 -105.90312 -79.883903 -21.440666 -521.59679 0 1369800 -521.59684 -521.59684 -13.609025 -37.786356 15.237949 -18.278668 -521.59684 0 1369900 -521.59685 -521.59685 0.77782878 1.4760216 0.66181496 0.19564981 -521.59685 0 1370000 -521.59685 -521.59685 0.91745067 0.080777973 1.1953989 1.4761751 -521.59685 0 1370100 -521.59685 -521.59685 -0.19658955 -0.19530924 -0.27205726 -0.12240216 -521.59685 0 1370200 -521.59685 -521.59685 -0.11435871 -0.17204927 -0.23351555 0.062488686 -521.59685 0 1370300 -521.59685 -521.59685 -0.17738117 -0.098394878 -0.27783529 -0.15591336 -521.59685 0 1370400 -521.59685 -521.59685 0.074581525 0.29289771 -0.075200765 0.006047633 -521.59685 0 1370500 -521.59685 -521.59685 -3.4972913e-05 -7.5985294e-05 4.3601171e-05 -7.2534615e-05 -521.59685 0 1370600 -521.59685 -521.59685 2.0922947e-06 1.2998382e-06 2.8644877e-06 2.112558e-06 -521.59685 0 1370700 -521.59685 -521.59685 -7.7743373e-08 -4.8376567e-08 -9.0697354e-08 -9.4156197e-08 -521.59685 0 1370717 -521.59685 -521.59685 6.5436344e-08 7.2099592e-08 6.8804272e-08 5.5405169e-08 -521.59685 0 Loop time of 1.32445 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.596594769 -521.596846319 -521.596846319 Force two-norm initial, final = 0.35038 8.77635e-11 Force max component initial, final = 0.251769 5.38091e-11 Final line search alpha, max atom move = 1 5.38091e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 85.77 Neigh | 0.026178 | 0.026178 | 0.026178 | 0.0 | 1.98 Comm | 0.037993 | 0.037993 | 0.037993 | 0.0 | 2.87 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.09 Other | | 0.1227 | | | 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: 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 = 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 : 1370717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370717 -521.59586 -521.59586 502.02284 331.55735 407.01976 767.49141 -521.59586 0 1370800 -521.5972 -521.5972 54.303431 66.076711 72.156153 24.677428 -521.5972 0 1370900 -521.59723 -521.59723 -10.068871 -10.230112 -9.5846378 -10.391862 -521.59723 0 1371000 -521.59723 -521.59723 -0.3138527 -0.30951736 -0.47280852 -0.15923223 -521.59723 0 1371100 -521.59723 -521.59723 0.001436696 -0.00092124415 0.0026764004 0.0025549317 -521.59723 0 1371200 -521.59723 -521.59723 2.5366479e-05 4.6899818e-06 3.857919e-05 3.2830264e-05 -521.59723 0 1371300 -521.59723 -521.59723 -2.6269816e-09 -1.1150775e-08 -6.3578678e-09 9.6276984e-09 -521.59723 0 1371317 -521.59723 -521.59723 -1.2529305e-08 -8.2333867e-09 -2.4367503e-08 -4.9870245e-09 -521.59723 0 Loop time of 0.843214 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.595862741 -521.597231267 -521.597231267 Force two-norm initial, final = 0.708507 2.59402e-11 Force max component initial, final = 0.572721 1.81862e-11 Final line search alpha, max atom move = 1 1.81862e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65277 | 0.65277 | 0.65277 | 0.0 | 77.41 Neigh | 0.091023 | 0.091023 | 0.091023 | 0.0 | 10.79 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 3.23 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.0713 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 152 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 : 1371317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371317 -521.64189 -521.64189 -855.26758 -386.80715 -814.01235 -1364.9832 -521.64189 0 1371400 -521.6452 -521.6452 34.325872 -0.14656956 70.397724 32.726463 -521.6452 0 1371500 -521.64523 -521.64523 -15.510189 -21.646996 -9.9256197 -14.957952 -521.64523 0 1371600 -521.64523 -521.64523 0.12960742 -0.06729225 0.091911844 0.36420267 -521.64523 0 1371700 -521.64523 -521.64523 -0.089252382 0.13213448 -0.096815413 -0.30307621 -521.64523 0 1371706 -521.64523 -521.64523 0.002307542 0.0067041242 0.002348989 -0.0021304872 -521.64523 0 Loop time of 0.545056 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.64188556 -521.645226867 -521.645226867 Force two-norm initial, final = 1.23803 1.74596e-05 Force max component initial, final = 1.01877 5.00161e-06 Final line search alpha, max atom move = 1 5.00161e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42808 | 0.42808 | 0.42808 | 0.0 | 78.54 Neigh | 0.052267 | 0.052267 | 0.052267 | 0.0 | 9.59 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.08 Other | | 0.04683 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 86 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371706 -521.61217 -521.61217 781.15645 663.22036 462.66151 1217.5875 -521.61217 0 1371800 -521.61489 -521.61489 43.516294 70.859309 8.5394554 51.150117 -521.61489 0 1371900 -521.6149 -521.6149 1.8210925 3.3641743 -0.5624581 2.6615613 -521.6149 0 1372000 -521.6149 -521.6149 0.88399599 0.86055477 1.0673668 0.7240664 -521.6149 0 1372100 -521.6149 -521.6149 -1.0150364 -1.0117597 -1.0081006 -1.0252489 -521.6149 0 1372200 -521.6149 -521.6149 -0.083526625 0.0080200138 -0.039494571 -0.21910532 -521.6149 0 1372300 -521.6149 -521.6149 0.032723388 0.0083885201 0.070756004 0.019025641 -521.6149 0 1372400 -521.6149 -521.6149 -0.076045017 -0.018462536 -0.08115847 -0.12851404 -521.6149 0 1372500 -521.6149 -521.6149 6.1720075e-05 5.2699679e-05 0.001944748 -0.0018122874 -521.6149 0 1372600 -521.6149 -521.6149 3.6775724e-08 -1.0149897e-07 -4.8084645e-08 2.5991079e-07 -521.6149 0 1372631 -521.6149 -521.6149 -1.7843472e-08 -2.1886054e-08 -1.4270329e-08 -1.7374032e-08 -521.6149 0 Loop time of 1.22938 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.612171504 -521.614901126 -521.614901126 Force two-norm initial, final = 1.10852 3.71225e-11 Force max component initial, final = 0.908487 1.6334e-11 Final line search alpha, max atom move = 1 1.6334e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 83.43 Neigh | 0.054178 | 0.054178 | 0.054178 | 0.0 | 4.41 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 2.96 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.09 Other | | 0.1118 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372631 -521.56314 -521.56314 827.26363 643.35564 395.4642 1442.9711 -521.56314 0 1372700 -521.5668 -521.5668 3.1262328 42.922556 -15.64166 -17.902197 -521.5668 0 1372800 -521.56684 -521.56684 38.976442 52.616566 44.717204 19.595558 -521.56684 0 1372900 -521.56684 -521.56684 0.17228712 0.67508294 0.91023996 -1.0684616 -521.56684 0 1373000 -521.56684 -521.56684 -0.079601478 0.0051676914 -0.20046406 -0.043508064 -521.56684 0 1373100 -521.56684 -521.56684 -0.025979092 -0.049169909 -0.021822565 -0.0069448014 -521.56684 0 1373200 -521.56684 -521.56684 -0.0010787428 0.017532753 -0.0071930766 -0.013575905 -521.56684 0 1373300 -521.56684 -521.56684 0.0030997261 0.014321714 0.0034337824 -0.0084563174 -521.56684 0 1373337 -521.56684 -521.56684 0.023428848 0.022861929 0.024683997 0.022740618 -521.56684 0 Loop time of 0.926699 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.563137508 -521.56683781 -521.56683781 Force two-norm initial, final = 1.23599 3.03747e-05 Force max component initial, final = 1.07694 1.84291e-05 Final line search alpha, max atom move = 1 1.84291e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75635 | 0.75635 | 0.75635 | 0.0 | 81.62 Neigh | 0.059754 | 0.059754 | 0.059754 | 0.0 | 6.45 Comm | 0.028213 | 0.028213 | 0.028213 | 0.0 | 3.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.08139 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 102 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 : 1373337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373337 -521.5067 -521.5067 802.17613 580.88339 329.17381 1496.4712 -521.5067 0 1373400 -521.51059 -521.51059 -11.654053 16.839195 15.888661 -67.690015 -521.51059 0 1373500 -521.51063 -521.51063 -3.1431621 -13.589022 5.5535024 -1.3939668 -521.51063 0 1373600 -521.51063 -521.51063 -0.084485341 -0.077602016 -0.10770487 -0.068149133 -521.51063 0 1373654 -521.51063 -521.51063 -0.0070579884 -0.0074180992 -0.0059642136 -0.0077916526 -521.51063 0 Loop time of 0.460475 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.506700396 -521.510630472 -521.510630472 Force two-norm initial, final = 1.24332 9.61575e-06 Force max component initial, final = 1.1172 5.81649e-06 Final line search alpha, max atom move = 1 5.81649e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35448 | 0.35448 | 0.35448 | 0.0 | 76.98 Neigh | 0.051993 | 0.051993 | 0.051993 | 0.0 | 11.29 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 3.25 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03861 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1373654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373654 -521.45162 -521.45162 764.91876 571.24834 310.11469 1413.3933 -521.45162 0 1373700 -521.45499 -521.45499 50.395185 43.533056 41.292724 66.359774 -521.45499 0 1373800 -521.45514 -521.45514 -1.0479986 -0.93909007 -0.90258448 -1.3023213 -521.45514 0 1373900 -521.45514 -521.45514 -2.0882244 -1.5916088 -1.5353196 -3.1377448 -521.45514 0 1374000 -521.45514 -521.45514 0.014230603 0.61788831 -0.42712488 -0.14807162 -521.45514 0 1374100 -521.45514 -521.45514 0.05002491 0.053027371 0.048480356 0.048567002 -521.45514 0 1374200 -521.45514 -521.45514 0.060159979 0.066331062 0.053661532 0.060487344 -521.45514 0 1374300 -521.45514 -521.45514 0.0063851411 0.0068675533 0.0041697679 0.008118102 -521.45514 0 1374400 -521.45514 -521.45514 5.2043157e-06 2.1192864e-06 1.3215191e-05 2.7846954e-07 -521.45514 0 1374497 -521.45514 -521.45514 -4.0503976e-09 2.7353635e-08 -2.2607054e-08 -1.6897774e-08 -521.45514 0 Loop time of 1.08396 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.451623916 -521.455142147 -521.455142147 Force two-norm initial, final = 1.17927 3.29207e-11 Force max component initial, final = 1.0555 2.04329e-11 Final line search alpha, max atom move = 1 2.04329e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90139 | 0.90139 | 0.90139 | 0.0 | 83.16 Neigh | 0.052819 | 0.052819 | 0.052819 | 0.0 | 4.87 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 2.98 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.09 Other | | 0.09631 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1374497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374497 -521.40367 -521.40367 667.30964 533.93798 300.16665 1167.8243 -521.40367 0 1374500 -521.40379 -521.40379 174.33778 185.43914 208.37126 129.20293 -521.40379 0 1374600 -521.40614 -521.40614 26.286775 22.738053 27.98159 28.140682 -521.40614 0 1374700 -521.40614 -521.40614 -0.18658475 -0.32073308 -0.16946394 -0.069557238 -521.40614 0 1374800 -521.40614 -521.40614 -0.17506863 -0.19451036 -0.13747498 -0.19322056 -521.40614 0 1374900 -521.40614 -521.40614 -0.00032258181 -0.0022673613 -0.00045576631 0.0017553822 -521.40614 0 1375000 -521.40614 -521.40614 -8.3867102e-07 -8.4866615e-07 -1.0499955e-06 -6.1735142e-07 -521.40614 0 1375100 -521.40614 -521.40614 -1.7985222e-08 -2.2663861e-08 2.8593734e-09 -3.4151179e-08 -521.40614 0 1375127 -521.40614 -521.40614 1.6299195e-08 1.2441555e-08 2.5072788e-08 1.1383243e-08 -521.40614 0 Loop time of 0.86373 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.40366884 -521.406144044 -521.406144044 Force two-norm initial, final = 0.998969 2.35698e-11 Force max component initial, final = 0.872386 1.87363e-11 Final line search alpha, max atom move = 1 1.87363e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.716 | 0.716 | 0.716 | 0.0 | 82.90 Neigh | 0.043139 | 0.043139 | 0.043139 | 0.0 | 4.99 Comm | 0.025779 | 0.025779 | 0.025779 | 0.0 | 2.98 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.08 Other | | 0.07792 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1375127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375127 -521.36371 -521.36371 474.06076 376.01672 252.2187 793.94687 -521.36371 0 1375200 -521.3649 -521.3649 -51.88454 -58.881128 -72.259811 -24.51268 -521.3649 0 1375300 -521.36492 -521.36492 0.7672253 0.8560188 0.69145108 0.75420602 -521.36492 0 1375400 -521.36492 -521.36492 -0.0014833947 -0.011910096 0.0070166594 0.00044325238 -521.36492 0 1375476 -521.36492 -521.36492 0.043149341 0.039293903 0.048419822 0.041734297 -521.36492 0 Loop time of 0.502161 on 1 procs for 349 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 = -521.363705173 -521.364918799 -521.364918799 Force two-norm initial, final = 0.692518 5.62668e-05 Force max component initial, final = 0.593253 3.61887e-05 Final line search alpha, max atom move = 1 3.61887e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39469 | 0.39469 | 0.39469 | 0.0 | 78.60 Neigh | 0.048695 | 0.048695 | 0.048695 | 0.0 | 9.70 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 3.16 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.09 Other | | 0.0424 | | | 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 = 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 : 1375476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375476 -521.32951 -521.32951 235.93462 125.84388 175.79579 406.16417 -521.32951 0 1375500 -521.3298 -521.3298 13.849899 -0.094586538 49.017646 -7.3733626 -521.3298 0 1375600 -521.32985 -521.32985 3.1098934 3.3887776 5.1092883 0.83161421 -521.32985 0 1375700 -521.32985 -521.32985 2.058794 0.84867459 5.4211248 -0.093417414 -521.32985 0 1375800 -521.32985 -521.32985 2.289364 1.6225576 -0.14134742 5.3868818 -521.32985 0 1375900 -521.32985 -521.32985 -0.2989043 -0.44988101 0.63141774 -1.0782496 -521.32985 0 1376000 -521.32985 -521.32985 -0.32132595 -0.031178071 -0.87324354 -0.059556228 -521.32985 0 1376100 -521.32985 -521.32985 -0.037221471 -0.004969168 -0.095747279 -0.010947967 -521.32985 0 1376162 -521.32985 -521.32985 -0.039051306 -0.051275402 -0.040364194 -0.025514323 -521.32985 0 Loop time of 0.895195 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.329506531 -521.32984688 -521.32984688 Force two-norm initial, final = 0.348993 7.21967e-05 Force max component initial, final = 0.303553 3.83253e-05 Final line search alpha, max atom move = 1 3.83253e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75712 | 0.75712 | 0.75712 | 0.0 | 84.58 Neigh | 0.03014 | 0.03014 | 0.03014 | 0.0 | 3.37 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 2.91 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.08094 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1376162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376162 -521.29968 -521.29968 42.567842 -103.06954 105.00847 125.7646 -521.29968 0 1376200 -521.29971 -521.29971 31.727993 39.631778 35.083082 20.469118 -521.29971 0 1376300 -521.29971 -521.29971 -0.74855256 0.55900268 -0.83112185 -1.9735385 -521.29971 0 1376400 -521.29971 -521.29971 -0.33510998 -0.32273712 -0.43710538 -0.24548743 -521.29971 0 1376500 -521.29971 -521.29971 -0.97008687 -1.6611485 -0.92051778 -0.32859437 -521.29971 0 1376600 -521.29971 -521.29971 0.013650579 0.0084801735 0.0092476396 0.023223924 -521.29971 0 1376700 -521.29971 -521.29971 4.5912289e-06 2.9001771e-06 7.114783e-06 3.7587267e-06 -521.29971 0 1376800 -521.29971 -521.29971 -1.5665215e-07 -1.023831e-07 -1.7412483e-07 -1.9344853e-07 -521.29971 0 1376883 -521.29971 -521.29971 1.7762067e-08 3.4505664e-08 -5.3252967e-09 2.4105833e-08 -521.29971 0 Loop time of 0.898218 on 1 procs for 721 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299683423 -521.299713615 -521.299713615 Force two-norm initial, final = 0.145527 3.17786e-11 Force max component initial, final = 0.0940011 2.57925e-11 Final line search alpha, max atom move = 1 2.57925e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77441 | 0.77441 | 0.77441 | 0.0 | 86.22 Neigh | 0.015189 | 0.015189 | 0.015189 | 0.0 | 1.69 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 2.83 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.08217 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1376883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376883 -521.27556 -521.27556 -37.983537 -198.66665 59.867375 24.848666 -521.27556 0 1376900 -521.27561 -521.27561 8.4785182 -11.007421 35.915143 0.5278326 -521.27561 0 1377000 -521.27561 -521.27561 4.9837487 4.7775233 6.1869292 3.9867936 -521.27561 0 1377100 -521.27561 -521.27561 0.057938413 0.046500519 0.039278825 0.088035895 -521.27561 0 1377200 -521.27561 -521.27561 0.1135462 0.086340365 0.01549858 0.23879964 -521.27561 0 1377300 -521.27561 -521.27561 0.014471413 0.014255308 0.0075409426 0.021617988 -521.27561 0 1377328 -521.27561 -521.27561 0.00018348409 0.00017982989 0.0002555746 0.00011504777 -521.27561 0 Loop time of 0.551687 on 1 procs for 445 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 = -521.275557059 -521.275613917 -521.275613917 Force two-norm initial, final = 0.15971 2.63627e-07 Force max component initial, final = 0.148494 1.91019e-07 Final line search alpha, max atom move = 1 1.91019e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48076 | 0.48076 | 0.48076 | 0.0 | 87.14 Neigh | 0.003942 | 0.003942 | 0.003942 | 0.0 | 0.71 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.05088 | | | 9.22 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 = 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 : 1377328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377328 -521.26046 -521.26046 2.6053885 -124.28136 49.028183 83.069345 -521.26046 0 1377400 -521.26063 -521.26063 -0.67584541 -2.8724256 1.9148995 -1.0700101 -521.26063 0 1377500 -521.26063 -521.26063 0.36136501 0.32954761 0.37554832 0.37899911 -521.26063 0 1377600 -521.26063 -521.26063 -0.0067047723 -0.086798296 0.07022883 -0.0035448508 -521.26063 0 1377700 -521.26063 -521.26063 1.1112061e-06 -1.8962143e-05 -1.4621689e-05 3.691745e-05 -521.26063 0 1377800 -521.26063 -521.26063 3.3030069e-08 3.0513616e-08 3.6123646e-08 3.2452944e-08 -521.26063 0 1377802 -521.26063 -521.26063 -2.6329521e-08 2.1705034e-07 -2.1420116e-07 -8.1837743e-08 -521.26063 0 Loop time of 0.627968 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.260462484 -521.260628032 -521.260628032 Force two-norm initial, final = 0.131513 2.36687e-10 Force max component initial, final = 0.0928922 1.62237e-10 Final line search alpha, max atom move = 1 1.62237e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53875 | 0.53875 | 0.53875 | 0.0 | 85.79 Neigh | 0.012642 | 0.012642 | 0.012642 | 0.0 | 2.01 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 2.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.05787 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1377802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377802 -521.25721 -521.25721 104.89567 46.325139 74.510471 193.85141 -521.25721 0 1377900 -521.25747 -521.25747 8.8927298 8.8802105 6.9556866 10.842292 -521.25747 0 1378000 -521.25748 -521.25748 -0.35067897 -0.42526298 -0.34552199 -0.28125194 -521.25748 0 1378100 -521.25748 -521.25748 0.024613158 -0.020096677 0.042088013 0.051848139 -521.25748 0 1378200 -521.25748 -521.25748 1.5000935e-07 -2.5622393e-08 -1.026306e-06 1.5019564e-06 -521.25748 0 1378300 -521.25748 -521.25748 1.1860372e-07 9.2194718e-08 1.7256945e-07 9.1047007e-08 -521.25748 0 1378379 -521.25748 -521.25748 4.5659913e-08 5.9732012e-08 3.4265991e-08 4.2981735e-08 -521.25748 0 Loop time of 0.739849 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 = -521.257214414 -521.257475558 -521.257475558 Force two-norm initial, final = 0.176486 6.10042e-11 Force max component initial, final = 0.144888 4.46461e-11 Final line search alpha, max atom move = 1 4.46461e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 85.55 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.38 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 2.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.06739 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1378379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378379 -521.26532 -521.26532 170.67074 170.09121 113.10994 228.81107 -521.26532 0 1378400 -521.26566 -521.26566 -0.87449811 -0.71180386 -0.35982503 -1.5518654 -521.26566 0 1378500 -521.26566 -521.26566 0.070103032 0.59120241 -0.51364836 0.13275505 -521.26566 0 1378600 -521.26566 -521.26566 -0.15153705 -0.046124071 -0.109427 -0.29906009 -521.26566 0 1378700 -521.26566 -521.26566 -0.0002056815 -0.017075806 0.026832836 -0.010374074 -521.26566 0 1378800 -521.26566 -521.26566 -0.00014182586 -0.0001437127 -0.00015140919 -0.0001303557 -521.26566 0 1378900 -521.26566 -521.26566 4.3929915e-08 4.2595085e-08 3.1549394e-10 8.8879166e-08 -521.26566 0 1378970 -521.26566 -521.26566 2.1069227e-07 1.9649338e-07 1.6909051e-07 2.6649291e-07 -521.26566 0 Loop time of 0.753473 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 = -521.265315243 -521.265657757 -521.265657757 Force two-norm initial, final = 0.245563 2.81242e-10 Force max component initial, final = 0.171019 1.99183e-10 Final line search alpha, max atom move = 1 1.99183e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 86.73 Neigh | 0.0087619 | 0.0087619 | 0.0087619 | 0.0 | 1.16 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.80 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.0693 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 1378970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378970 -521.28031 -521.28031 121.25053 127.4765 107.08178 129.1933 -521.28031 0 1379000 -521.28077 -521.28077 -15.952381 -22.620497 -9.7932399 -15.443406 -521.28077 0 1379100 -521.28077 -521.28077 -0.052500435 -0.078708767 0.99902507 -1.0778176 -521.28077 0 1379200 -521.28078 -521.28078 0.01956177 -0.02390861 0.075813348 0.0067805716 -521.28078 0 1379300 -521.28078 -521.28078 8.5975322e-05 -0.00014006466 0.00029292395 0.00010506667 -521.28078 0 1379400 -521.28078 -521.28078 -1.3261449e-06 -1.3460287e-06 -1.3344965e-06 -1.2979094e-06 -521.28078 0 1379456 -521.28078 -521.28078 -1.6432203e-08 -1.5708915e-09 -1.6844231e-09 -4.6041295e-08 -521.28078 0 Loop time of 0.609346 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.28031393 -521.280775422 -521.280775422 Force two-norm initial, final = 0.184853 3.49798e-11 Force max component initial, final = 0.0965637 3.44133e-11 Final line search alpha, max atom move = 1 3.44133e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52331 | 0.52331 | 0.52331 | 0.0 | 85.88 Neigh | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.07 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.87 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.05524 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 : 1379456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379456 -521.29564 -521.29564 -28.919862 -52.887891 19.925706 -53.797402 -521.29564 0 1379500 -521.29625 -521.29625 -7.7244954 -13.51192 -10.281641 0.62007512 -521.29625 0 1379600 -521.29628 -521.29628 4.1127651 2.4714411 -0.26048886 10.127343 -521.29628 0 1379700 -521.29628 -521.29628 0.9031562 1.9780793 0.40412569 0.32726358 -521.29628 0 1379800 -521.29628 -521.29628 0.85083957 0.69592 1.7287258 0.12787297 -521.29628 0 1379900 -521.29628 -521.29628 -0.24881908 -0.65995611 0.12163844 -0.20813956 -521.29628 0 1380000 -521.29628 -521.29628 0.052971399 0.044456735 0.034985942 0.079471519 -521.29628 0 1380065 -521.29628 -521.29628 0.016899456 0.010064442 0.027711039 0.012922887 -521.29628 0 Loop time of 0.805911 on 1 procs for 609 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 = -521.295636244 -521.296277625 -521.296277625 Force two-norm initial, final = 0.118063 2.71962e-05 Force max component initial, final = 0.0402095 2.07101e-05 Final line search alpha, max atom move = 1 2.07101e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67511 | 0.67511 | 0.67511 | 0.0 | 83.77 Neigh | 0.035175 | 0.035175 | 0.035175 | 0.0 | 4.36 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 2.91 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.07132 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1380065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380065 -521.3054 -521.3054 -169.4457 -180.49848 -123.53911 -204.29952 -521.3054 0 1380100 -521.30604 -521.30604 55.181026 39.335117 89.434719 36.773241 -521.30604 0 1380200 -521.30608 -521.30608 -5.3061569 -3.0593175 -4.4055417 -8.4536115 -521.30608 0 1380300 -521.30608 -521.30608 -1.1123257 -4.0201913 -1.5307016 2.2139158 -521.30608 0 1380400 -521.30608 -521.30608 0.063560096 0.14298721 -0.74426028 0.79195336 -521.30608 0 1380500 -521.30608 -521.30608 0.1215165 0.19289581 0.073573523 0.098080158 -521.30608 0 1380600 -521.30608 -521.30608 0.82514031 0.54909797 0.50178422 1.4245387 -521.30608 0 1380681 -521.30608 -521.30608 -0.14980575 -0.28256363 0.075305238 -0.24215887 -521.30608 0 Loop time of 0.787626 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 = -521.305395523 -521.306080453 -521.306080453 Force two-norm initial, final = 0.243501 0.000292108 Force max component initial, final = 0.152686 0.000211153 Final line search alpha, max atom move = 1 0.000211153 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66511 | 0.66511 | 0.66511 | 0.0 | 84.45 Neigh | 0.029378 | 0.029378 | 0.029378 | 0.0 | 3.73 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 2.88 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.06956 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1380681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380681 -521.30623 -521.30623 -181.93691 -60.871182 -243.70225 -241.2373 -521.30623 0 1380700 -521.30654 -521.30654 43.284027 -78.393527 44.077643 164.16796 -521.30654 0 1380800 -521.30661 -521.30661 -0.23757977 -3.2822671 1.1485404 1.4209875 -521.30661 0 1380900 -521.30661 -521.30661 0.4212207 0.64446199 -0.21643548 0.83563557 -521.30661 0 1381000 -521.30661 -521.30661 0.15140282 0.17005269 -0.055553292 0.33970907 -521.30661 0 1381100 -521.30661 -521.30661 0.00013651734 0.0014597011 -0.00083153205 -0.00021861702 -521.30661 0 1381131 -521.30661 -521.30661 0.0014530191 0.0013641118 0.0023186217 0.00067632403 -521.30661 0 Loop time of 0.598583 on 1 procs for 450 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 = -521.306230806 -521.306613869 -521.306613869 Force two-norm initial, final = 0.26821 2.10616e-06 Force max component initial, final = 0.182112 1.73252e-06 Final line search alpha, max atom move = 1 1.73252e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49424 | 0.49424 | 0.49424 | 0.0 | 82.57 Neigh | 0.034028 | 0.034028 | 0.034028 | 0.0 | 5.68 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.05183 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1381131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381131 -521.29824 -521.29824 -51.564314 291.17517 -278.06517 -167.80294 -521.29824 0 1381200 -521.29831 -521.29831 -0.80750218 0.83847184 -8.0195952 4.7586168 -521.29831 0 1381300 -521.29831 -521.29831 0.012636379 -0.025624263 -0.039924444 0.10345785 -521.29831 0 1381400 -521.29831 -521.29831 -0.0012437595 -0.0010886228 -0.0017590191 -0.00088363661 -521.29831 0 1381500 -521.29831 -521.29831 -4.3839497e-07 1.7090528e-05 -4.1225328e-06 -1.428318e-05 -521.29831 0 1381600 -521.29831 -521.29831 2.0046686e-08 -1.6611687e-08 5.1514115e-08 2.5237631e-08 -521.29831 0 1381636 -521.29831 -521.29831 -7.6143896e-09 -7.1910975e-09 -1.617482e-08 5.2274837e-10 -521.29831 0 Loop time of 0.640673 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.29823801 -521.298311811 -521.298311811 Force two-norm initial, final = 0.326623 1.49131e-11 Force max component initial, final = 0.217562 1.20862e-11 Final line search alpha, max atom move = 1 1.20862e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55829 | 0.55829 | 0.55829 | 0.0 | 87.14 Neigh | 0.0053232 | 0.0053232 | 0.0053232 | 0.0 | 0.83 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.05869 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1381636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381636 -521.28518 -521.28518 79.247146 529.34504 -239.56098 -52.042623 -521.28518 0 1381700 -521.2855 -521.2855 -3.2441072 -2.3754004 -4.5672406 -2.7896805 -521.2855 0 1381800 -521.2855 -521.2855 -2.0261257 -1.320184 -4.115788 -0.64240519 -521.2855 0 1381900 -521.2855 -521.2855 -1.6008927 -0.49057298 -2.2619688 -2.0501365 -521.2855 0 1382000 -521.2855 -521.2855 4.7341164 5.4317321 5.7505875 3.0200296 -521.2855 0 1382100 -521.2855 -521.2855 0.0078359726 0.007433375 -0.010345939 0.026420482 -521.2855 0 1382145 -521.2855 -521.2855 -0.0035107415 0.0058065713 0.00035235879 -0.016691155 -521.2855 0 Loop time of 0.661858 on 1 procs for 509 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 = -521.28518477 -521.285500588 -521.285500588 Force two-norm initial, final = 0.442047 1.65635e-05 Force max component initial, final = 0.395504 1.24718e-05 Final line search alpha, max atom move = 1 1.24718e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57173 | 0.57173 | 0.57173 | 0.0 | 86.38 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 1.55 Comm | 0.01848 | 0.01848 | 0.01848 | 0.0 | 2.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.06067 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 1382145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382145 -521.27213 -521.27213 66.740526 329.19338 -180.00444 51.032643 -521.27213 0 1382200 -521.27308 -521.27308 -2.3595488 -0.042307428 -3.1624481 -3.8738909 -521.27308 0 1382300 -521.27309 -521.27309 0.084546677 0.11562724 0.22475956 -0.086746768 -521.27309 0 1382400 -521.27309 -521.27309 0.087630838 0.33404808 0.059593778 -0.13074934 -521.27309 0 1382500 -521.27309 -521.27309 0.0044228186 0.0043958617 0.0046163529 0.0042562413 -521.27309 0 1382600 -521.27309 -521.27309 -2.6367742e-08 -1.0953155e-07 7.1239729e-08 -4.0811408e-08 -521.27309 0 1382625 -521.27309 -521.27309 -2.3716039e-08 -2.0734112e-08 -2.8305107e-08 -2.2108899e-08 -521.27309 0 Loop time of 0.625437 on 1 procs for 480 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 = -521.272132467 -521.273090024 -521.273090024 Force two-norm initial, final = 0.311961 3.61527e-11 Force max component initial, final = 0.245974 2.11533e-11 Final line search alpha, max atom move = 1 2.11533e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53093 | 0.53093 | 0.53093 | 0.0 | 84.89 Neigh | 0.019496 | 0.019496 | 0.019496 | 0.0 | 3.12 Comm | 0.018016 | 0.018016 | 0.018016 | 0.0 | 2.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.09 Other | | 0.05631 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1382625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382625 -521.26087 -521.26087 -27.45792 -135.7223 -128.00101 181.34954 -521.26087 0 1382700 -521.26259 -521.26259 28.797079 42.147671 50.835712 -6.5921461 -521.26259 0 1382800 -521.26259 -521.26259 -0.20807145 0.69141284 -1.5121432 0.19651599 -521.26259 0 1382900 -521.26259 -521.26259 -0.034408682 0.018233082 -0.084509451 -0.036949678 -521.26259 0 1383000 -521.26259 -521.26259 -8.4263391e-05 -3.580758e-05 0.00030563006 -0.00052261265 -521.26259 0 1383100 -521.26259 -521.26259 1.7467001e-08 -2.1775998e-08 9.936358e-08 -2.5186577e-08 -521.26259 0 1383200 -521.26259 -521.26259 -9.8643159e-08 -7.2568264e-08 -1.0458474e-07 -1.1877647e-07 -521.26259 0 1383214 -521.26259 -521.26259 1.2134634e-08 2.5902746e-08 -3.2306688e-08 4.2807844e-08 -521.26259 0 Loop time of 0.767108 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.260865038 -521.26259325 -521.26259325 Force two-norm initial, final = 0.262362 4.48982e-11 Force max component initial, final = 0.135519 3.19876e-11 Final line search alpha, max atom move = 1 3.19876e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63869 | 0.63869 | 0.63869 | 0.0 | 83.26 Neigh | 0.037229 | 0.037229 | 0.037229 | 0.0 | 4.85 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 2.97 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.08 Other | | 0.06759 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1383214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383214 -521.24954 -521.24954 -3.1938504 -342.07489 -86.833284 419.32663 -521.24954 0 1383300 -521.25236 -521.25236 34.625753 9.6449582 62.785682 31.44662 -521.25236 0 1383400 -521.2524 -521.2524 2.0538901 0.90074125 -0.21072119 5.4716504 -521.2524 0 1383500 -521.2524 -521.2524 0.43033946 0.44484639 0.46645096 0.37972102 -521.2524 0 1383600 -521.2524 -521.2524 0.00016835789 0.00040117361 0.0012649953 -0.0011610952 -521.2524 0 1383700 -521.2524 -521.2524 1.1459536e-06 1.3931906e-06 8.1006134e-07 1.2346088e-06 -521.2524 0 1383751 -521.2524 -521.2524 -2.8460115e-08 -4.0459886e-08 -1.7134314e-08 -2.7786144e-08 -521.2524 0 Loop time of 0.681518 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.249535896 -521.252395474 -521.252395474 Force two-norm initial, final = 0.465864 4.40506e-11 Force max component initial, final = 0.313389 3.02465e-11 Final line search alpha, max atom move = 1 3.02465e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57567 | 0.57567 | 0.57567 | 0.0 | 84.47 Neigh | 0.025055 | 0.025055 | 0.025055 | 0.0 | 3.68 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 2.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.06052 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1383751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383751 -521.23574 -521.23574 191.92261 -107.00701 -53.350444 736.12529 -521.23574 0 1383800 -521.23993 -521.23993 248.23715 104.21228 493.43229 147.06689 -521.23993 0 1383900 -521.24009 -521.24009 -2.8113524 -3.8325265 -3.2481711 -1.3533595 -521.24009 0 1384000 -521.24009 -521.24009 -0.023081288 -0.11511432 -0.031583305 0.077453759 -521.24009 0 1384100 -521.24009 -521.24009 0.0056400103 -0.0028450365 0.026878041 -0.0071129739 -521.24009 0 1384200 -521.24009 -521.24009 3.5184844e-05 2.1749142e-05 4.5764114e-05 3.8041277e-05 -521.24009 0 1384300 -521.24009 -521.24009 6.4358967e-06 1.2642561e-06 1.8748322e-06 1.6168602e-05 -521.24009 0 1384400 -521.24009 -521.24009 1.1649079e-08 7.7757314e-08 -5.5153691e-08 1.2343614e-08 -521.24009 0 1384474 -521.24009 -521.24009 -3.6843696e-09 1.8454454e-08 -1.5390517e-08 -1.4117046e-08 -521.24009 0 Loop time of 0.936422 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 = -521.235739008 -521.240092648 -521.240092648 Force two-norm initial, final = 0.61931 2.1052e-11 Force max component initial, final = 0.550231 1.37986e-11 Final line search alpha, max atom move = 1 1.37986e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77762 | 0.77762 | 0.77762 | 0.0 | 83.04 Neigh | 0.047806 | 0.047806 | 0.047806 | 0.0 | 5.11 Comm | 0.027709 | 0.027709 | 0.027709 | 0.0 | 2.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.08232 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1384474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384474 -521.21832 -521.21832 381.56476 216.33202 -44.336967 972.69922 -521.21832 0 1384500 -521.22335 -521.22335 22.643395 11.873556 35.057252 20.999376 -521.22335 0 1384600 -521.22375 -521.22375 -1.4381537 -0.61092263 -1.5064075 -2.1971309 -521.22375 0 1384700 -521.22375 -521.22375 -0.59935367 -0.59776884 -0.98205227 -0.21823992 -521.22375 0 1384800 -521.22375 -521.22375 -0.43609283 -0.56816124 -0.5189026 -0.22121465 -521.22375 0 1384900 -521.22375 -521.22375 -0.33729635 0.081121808 -0.49909721 -0.59391363 -521.22375 0 1385000 -521.22375 -521.22375 -0.33311482 -0.36726598 -0.3320177 -0.30006078 -521.22375 0 1385100 -521.22375 -521.22375 -0.41582175 -0.48736774 -0.35678182 -0.40331569 -521.22375 0 1385200 -521.22375 -521.22375 -0.0773513 -0.19878874 0.18683411 -0.22009926 -521.22375 0 1385300 -521.22375 -521.22375 -0.00011487737 0.00016108063 -0.0003183846 -0.00018732815 -521.22375 0 1385400 -521.22375 -521.22375 -3.0719927e-07 3.6348732e-06 -3.7203054e-06 -8.3616555e-07 -521.22375 0 1385500 -521.22375 -521.22375 -2.9364051e-07 -2.8938978e-07 -1.0113139e-07 -4.9040036e-07 -521.22375 0 1385524 -521.22375 -521.22375 -4.7139228e-08 -5.6327148e-08 -2.4740085e-08 -6.0350452e-08 -521.22375 0 Loop time of 1.33198 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.218320964 -521.223750698 -521.223750698 Force two-norm initial, final = 0.803777 7.07082e-11 Force max component initial, final = 0.727221 4.51166e-11 Final line search alpha, max atom move = 1 4.51166e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 85.69 Neigh | 0.031047 | 0.031047 | 0.031047 | 0.0 | 2.33 Comm | 0.037709 | 0.037709 | 0.037709 | 0.0 | 2.83 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.09 Other | | 0.1204 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1385524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385524 -521.19698 -521.19698 400.20706 266.33693 -73.69689 1007.9811 -521.19698 0 1385600 -521.2022 -521.2022 -77.442394 -129.91618 -61.71476 -40.696248 -521.2022 0 1385700 -521.20224 -521.20224 -0.08762874 -0.13011841 -0.068038044 -0.064729765 -521.20224 0 1385800 -521.20224 -521.20224 -6.613773e-05 0.0018878504 0.00090030923 -0.0029865729 -521.20224 0 1385900 -521.20224 -521.20224 -7.4156499e-07 -1.0373312e-06 -4.7303274e-07 -7.1433099e-07 -521.20224 0 1385959 -521.20224 -521.20224 1.2570779e-08 2.0239938e-09 1.4609037e-08 2.1079308e-08 -521.20224 0 Loop time of 0.620826 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.196980592 -521.202244943 -521.202244943 Force two-norm initial, final = 0.836141 2.24509e-11 Force max component initial, final = 0.753805 1.5763e-11 Final line search alpha, max atom move = 1 1.5763e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48586 | 0.48586 | 0.48586 | 0.0 | 78.26 Neigh | 0.063072 | 0.063072 | 0.063072 | 0.0 | 10.16 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.14 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.08 Other | | 0.05177 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 109 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 : 1385959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385959 -521.17133 -521.17133 252.0652 44.401948 -134.24167 846.03533 -521.17133 0 1386000 -521.17529 -521.17529 -103.21278 -69.194079 -161.1792 -79.26506 -521.17529 0 1386100 -521.17538 -521.17538 -4.4824346 -5.7332503 -0.94932339 -6.7647301 -521.17538 0 1386200 -521.17538 -521.17538 -3.4761545 -3.1883136 -6.9818224 -0.25832752 -521.17538 0 1386300 -521.17538 -521.17538 -0.93961936 -1.1585483 -1.5726887 -0.087621152 -521.17538 0 1386400 -521.17538 -521.17538 0.12636437 0.055947211 0.084107334 0.23903858 -521.17538 0 1386500 -521.17538 -521.17538 0.10636086 0.076677724 0.085062905 0.15734194 -521.17538 0 1386600 -521.17538 -521.17538 0.0016665082 0.0035884089 0.0012309178 0.0001801981 -521.17538 0 1386700 -521.17538 -521.17538 7.4350569e-06 -1.0847047e-05 1.09556e-05 2.2196618e-05 -521.17538 0 1386800 -521.17538 -521.17538 -1.8617157e-08 -5.3766929e-08 1.6585126e-08 -1.8669668e-08 -521.17538 0 1386819 -521.17538 -521.17538 2.5126362e-08 3.2682591e-08 1.0240657e-08 3.2455837e-08 -521.17538 0 Loop time of 1.0879 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.171330169 -521.175383727 -521.175383727 Force two-norm initial, final = 0.694553 3.84104e-11 Force max component initial, final = 0.632867 2.44542e-11 Final line search alpha, max atom move = 1 2.44542e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92698 | 0.92698 | 0.92698 | 0.0 | 85.21 Neigh | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.73 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 2.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.09 Other | | 0.09889 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1386819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386819 -521.14142 -521.14142 18.461924 -297.01533 -208.38816 560.78927 -521.14142 0 1386900 -521.14398 -521.14398 30.254761 46.341119 -0.5208221 44.943984 -521.14398 0 1387000 -521.14398 -521.14398 -4.1158978 -4.9462668 -4.2277201 -3.1737064 -521.14398 0 1387100 -521.14398 -521.14398 0.025773247 0.0066083162 0.074007563 -0.003296139 -521.14398 0 1387200 -521.14398 -521.14398 -3.0901233e-06 -1.9966872e-06 -6.9201546e-06 -3.535282e-07 -521.14398 0 1387274 -521.14398 -521.14398 -1.9843169e-08 -2.6410314e-08 -1.9137618e-08 -1.3981574e-08 -521.14398 0 Loop time of 0.59041 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 = -521.141415712 -521.143983782 -521.143983782 Force two-norm initial, final = 0.546011 4.1223e-11 Force max component initial, final = 0.41958 1.97644e-11 Final line search alpha, max atom move = 1 1.97644e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49758 | 0.49758 | 0.49758 | 0.0 | 84.28 Neigh | 0.021809 | 0.021809 | 0.021809 | 0.0 | 3.69 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.95 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.05302 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1387274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387274 -521.1084 -521.1084 -206.57445 -598.11365 -277.31025 255.70055 -521.1084 0 1387300 -521.10977 -521.10977 -2.3398563 -1.7548142 1.7975861 -7.0623408 -521.10977 0 1387400 -521.10981 -521.10981 12.291617 15.310824 17.853168 3.7108579 -521.10981 0 1387500 -521.10981 -521.10981 -0.05168293 0.28419813 -0.21766191 -0.22158501 -521.10981 0 1387600 -521.10981 -521.10981 0.001377785 0.0009512987 0.001541806 0.0016402504 -521.10981 0 1387700 -521.10981 -521.10981 -8.2672886e-08 -8.9112141e-08 -7.1756714e-08 -8.7149804e-08 -521.10981 0 1387749 -521.10981 -521.10981 2.0357741e-08 2.4573892e-08 1.419774e-08 2.2301592e-08 -521.10981 0 Loop time of 0.611252 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.108398116 -521.109813613 -521.109813613 Force two-norm initial, final = 0.556512 3.29126e-11 Force max component initial, final = 0.44756 1.83915e-11 Final line search alpha, max atom move = 1 1.83915e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50445 | 0.50445 | 0.50445 | 0.0 | 82.53 Neigh | 0.034339 | 0.034339 | 0.034339 | 0.0 | 5.62 Comm | 0.018438 | 0.018438 | 0.018438 | 0.0 | 3.02 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.0534 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1387749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387749 -521.07446 -521.07446 -337.28892 -730.24178 -319.84964 38.224653 -521.07446 0 1387800 -521.07521 -521.07521 -0.67885421 5.383018 -7.0917879 -0.32779272 -521.07521 0 1387900 -521.07521 -521.07521 0.56720205 -0.16853109 1.4685936 0.40154368 -521.07521 0 1388000 -521.07521 -521.07521 0.063958167 0.10255791 0.057140658 0.032175935 -521.07521 0 1388100 -521.07521 -521.07521 0.055260608 0.074220753 0.097535398 -0.0059743281 -521.07521 0 1388200 -521.07521 -521.07521 1.26813e-05 6.1638173e-05 -0.00011196679 8.8372518e-05 -521.07521 0 1388300 -521.07521 -521.07521 -3.7702732e-07 -4.735941e-06 -1.0537622e-05 1.4142481e-05 -521.07521 0 1388372 -521.07521 -521.07521 -1.7679514e-08 1.5471408e-08 -2.6695142e-08 -4.1814807e-08 -521.07521 0 Loop time of 0.770593 on 1 procs for 623 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 = -521.074455054 -521.075209688 -521.075209688 Force two-norm initial, final = 0.611771 4.72661e-11 Force max component initial, final = 0.546448 3.12859e-11 Final line search alpha, max atom move = 1 3.12859e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66624 | 0.66624 | 0.66624 | 0.0 | 86.46 Neigh | 0.011654 | 0.011654 | 0.011654 | 0.0 | 1.51 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.81 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.07021 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1388372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388372 -521.04231 -521.04231 -348.36798 -679.71566 -332.61512 -32.773171 -521.04231 0 1388400 -521.04272 -521.04272 28.507937 8.0339286 43.070071 34.419811 -521.04272 0 1388500 -521.04272 -521.04272 0.33646616 -0.030999938 0.73772767 0.30267075 -521.04272 0 1388600 -521.04272 -521.04272 0.0061566105 -0.15258091 0.31365173 -0.14260099 -521.04272 0 1388700 -521.04272 -521.04272 -0.068002448 -0.070913802 0.19443823 -0.32753177 -521.04272 0 1388800 -521.04272 -521.04272 -0.0050701848 0.0020190979 -0.016889035 -0.00034061728 -521.04272 0 1388900 -521.04272 -521.04272 -3.6619988e-05 -9.0398828e-05 -1.0643017e-05 -8.8181187e-06 -521.04272 0 1388994 -521.04272 -521.04272 -3.8009313e-08 1.7758509e-09 -7.3932147e-08 -4.1871643e-08 -521.04272 0 Loop time of 0.795431 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.042307619 -521.042722495 -521.042722495 Force two-norm initial, final = 0.575579 7.18272e-11 Force max component initial, final = 0.508626 5.53207e-11 Final line search alpha, max atom move = 1 5.53207e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68391 | 0.68391 | 0.68391 | 0.0 | 85.98 Neigh | 0.015066 | 0.015066 | 0.015066 | 0.0 | 1.89 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 2.84 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.07305 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1388994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388994 -521.01516 -521.01516 -254.92169 -489.7964 -316.88541 41.91674 -521.01516 0 1389000 -521.01537 -521.01537 88.199909 57.005823 95.805432 111.78847 -521.01537 0 1389100 -521.0154 -521.0154 -6.3007706 -8.2287348 -12.852032 2.1784552 -521.0154 0 1389200 -521.0154 -521.0154 -0.31654927 0.141195 0.14088547 -1.2317283 -521.0154 0 1389300 -521.0154 -521.0154 -0.00038791916 -0.0026366829 0.00030129723 0.0011716282 -521.0154 0 1389400 -521.0154 -521.0154 6.2167452e-09 6.6672647e-07 2.3507317e-07 -8.831494e-07 -521.0154 0 1389461 -521.0154 -521.0154 -2.5136781e-08 -2.1699732e-08 -1.9067334e-08 -3.4643278e-08 -521.0154 0 Loop time of 0.591435 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.015159646 -521.015400101 -521.015400101 Force two-norm initial, final = 0.443524 3.44767e-11 Force max component initial, final = 0.366495 2.5919e-11 Final line search alpha, max atom move = 1 2.5919e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50275 | 0.50275 | 0.50275 | 0.0 | 85.01 Neigh | 0.017723 | 0.017723 | 0.017723 | 0.0 | 3.00 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.90 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.05317 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1389461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389461 -520.9963 -520.9963 -71.466114 -168.71094 -258.34653 212.65913 -520.9963 0 1389500 -520.99648 -520.99648 -4.4501285 -6.7465701 1.8394268 -8.4432421 -520.99648 0 1389600 -520.9965 -520.9965 1.1256396 1.1507828 1.2568903 0.96924577 -520.9965 0 1389700 -520.9965 -520.9965 -0.0047622592 0.11128523 -0.041644812 -0.083927194 -520.9965 0 1389800 -520.9965 -520.9965 -0.0013111299 -0.00039283514 -0.0012278068 -0.0023127476 -520.9965 0 1389900 -520.9965 -520.9965 -5.0774382e-07 -1.1022175e-06 -3.8445189e-08 -3.8256875e-07 -520.9965 0 1390000 -520.9965 -520.9965 -1.8763759e-07 -2.2359763e-07 -1.3629176e-07 -2.0302338e-07 -520.9965 0 1390018 -520.9965 -520.9965 -1.6027612e-07 -1.487604e-07 -1.1668499e-07 -2.1538298e-07 -520.9965 0 Loop time of 0.713043 on 1 procs for 557 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 = -520.996304799 -520.996499673 -520.996499673 Force two-norm initial, final = 0.284943 2.16058e-10 Force max component initial, final = 0.193305 1.61144e-10 Final line search alpha, max atom move = 1 1.61144e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60007 | 0.60007 | 0.60007 | 0.0 | 84.16 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 3.92 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 2.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.06341 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390018 -520.98827 -520.98827 145.80259 229.23802 -157.52163 365.69139 -520.98827 0 1390100 -520.98848 -520.98848 -12.774453 -9.6294777 -9.7649997 -18.928882 -520.98848 0 1390200 -520.98849 -520.98849 0.368806 0.45128883 0.54978543 0.10534376 -520.98849 0 1390300 -520.98849 -520.98849 0.25607096 0.73949716 -0.2753993 0.304115 -520.98849 0 1390400 -520.98849 -520.98849 0.0086772608 0.39031035 -0.083363059 -0.28091551 -520.98849 0 1390500 -520.98849 -520.98849 -2.2286725e-07 -2.0154505e-05 2.8199607e-05 -8.7137036e-06 -520.98849 0 1390600 -520.98849 -520.98849 3.4241022e-08 5.5280919e-08 4.3074241e-08 4.3679056e-09 -520.98849 0 1390642 -520.98849 -520.98849 2.5716697e-08 1.886017e-08 1.4820604e-08 4.3469319e-08 -520.98849 0 Loop time of 0.796472 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.988273132 -520.988485274 -520.988485274 Force two-norm initial, final = 0.345948 3.8293e-11 Force max component initial, final = 0.273632 3.25253e-11 Final line search alpha, max atom move = 1 3.25253e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66411 | 0.66411 | 0.66411 | 0.0 | 83.38 Neigh | 0.03764 | 0.03764 | 0.03764 | 0.0 | 4.73 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.95 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.07042 | | | 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: 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 = 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 : 1390642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390642 -520.99237 -520.99237 291.29326 562.11419 -50.347864 362.11346 -520.99237 0 1390700 -520.99252 -520.99252 -2.1826854 -0.87245931 -0.15763979 -5.5179571 -520.99252 0 1390800 -520.99253 -520.99253 0.5638356 0.51380703 0.42132142 0.75637835 -520.99253 0 1390900 -520.99253 -520.99253 -0.0023267239 -0.041267337 -0.0062927805 0.040579946 -520.99253 0 1390945 -520.99253 -520.99253 -0.024770888 -0.0089195361 -0.024600306 -0.040792824 -520.99253 0 Loop time of 0.404576 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.992367391 -520.992529634 -520.992529634 Force two-norm initial, final = 0.502645 3.93257e-05 Force max component initial, final = 0.420643 3.05273e-05 Final line search alpha, max atom move = 1 3.05273e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3343 | 0.3343 | 0.3343 | 0.0 | 82.63 Neigh | 0.022017 | 0.022017 | 0.022017 | 0.0 | 5.44 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 2.96 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.09 Other | | 0.03585 | | | 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 = 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 : 1390945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390945 -521.00838 -521.00838 292.94308 707.86182 18.126383 152.84104 -521.00838 0 1391000 -521.00849 -521.00849 4.9788729 7.369123 4.1366819 3.4308139 -521.00849 0 1391100 -521.00849 -521.00849 1.3238419 0.31945792 2.0110627 1.6410052 -521.00849 0 1391200 -521.00849 -521.00849 0.98945879 1.6562409 0.38405977 0.92807569 -521.00849 0 1391300 -521.00849 -521.00849 -2.4409536 0.59389975 0.305893 -8.2226536 -521.00849 0 1391400 -521.00849 -521.00849 0.16037593 0.19773923 0.10045144 0.18293712 -521.00849 0 1391417 -521.00849 -521.00849 -0.11770927 -0.1503812 -0.12861563 -0.074130986 -521.00849 0 Loop time of 0.595955 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.008377315 -521.008493343 -521.008493343 Force two-norm initial, final = 0.543451 0.000170191 Force max component initial, final = 0.529765 0.000112534 Final line search alpha, max atom move = 1 0.000112534 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51277 | 0.51277 | 0.51277 | 0.0 | 86.04 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 1.92 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 2.86 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.05406 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1391417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391417 -521.03489 -521.03489 179.35758 677.45839 34.672216 -174.05787 -521.03489 0 1391500 -521.03526 -521.03526 -9.7729706 -3.4545087 -17.461283 -8.40312 -521.03526 0 1391600 -521.03526 -521.03526 1.2346747 0.8256122 2.2885683 0.58984366 -521.03526 0 1391700 -521.03526 -521.03526 0.42887337 -0.17281671 0.90222489 0.55721192 -521.03526 0 1391800 -521.03526 -521.03526 -4.278689 -3.8755072 -3.8258491 -5.1347107 -521.03526 0 1391900 -521.03526 -521.03526 0.11306858 0.14168982 0.13752728 0.059988641 -521.03526 0 1392000 -521.03526 -521.03526 0.42501924 0.52005586 0.22969495 0.5253069 -521.03526 0 1392100 -521.03526 -521.03526 0.32584905 0.036954442 0.49156172 0.449031 -521.03526 0 1392200 -521.03526 -521.03526 -0.00074199428 -0.064217481 0.028421553 0.033569945 -521.03526 0 1392300 -521.03526 -521.03526 -4.8134723e-06 -7.7632035e-06 7.7083678e-06 -1.4385581e-05 -521.03526 0 1392397 -521.03526 -521.03526 2.421261e-09 7.7764201e-09 -8.7632685e-09 8.2506314e-09 -521.03526 0 Loop time of 1.22737 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.034892149 -521.035264794 -521.035264794 Force two-norm initial, final = 0.529534 1.50885e-11 Force max component initial, final = 0.507046 6.55922e-12 Final line search alpha, max atom move = 1 6.55922e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 85.93 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 1.88 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 2.87 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.09 Other | | 0.113 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1392397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392397 -521.07065 -521.07065 49.802846 598.19883 30.81036 -479.60065 -521.07065 0 1392400 -521.07078 -521.07078 63.730009 430.62193 -14.932185 -224.49972 -521.07078 0 1392500 -521.07165 -521.07165 -15.141567 -7.5033058 -14.761303 -23.160093 -521.07165 0 1392600 -521.07165 -521.07165 1.6105821 -0.45794526 1.9827836 3.3069079 -521.07165 0 1392700 -521.07165 -521.07165 0.41238922 0.69912922 0.69694484 -0.1589064 -521.07165 0 1392800 -521.07165 -521.07165 0.39636418 0.52347119 0.34666336 0.31895798 -521.07165 0 1392900 -521.07165 -521.07165 -1.9224087e-05 0.0013210522 -0.00020397395 -0.0011747505 -521.07165 0 1393000 -521.07165 -521.07165 4.4893672e-06 5.0259867e-06 3.2242372e-06 5.2178776e-06 -521.07165 0 1393100 -521.07165 -521.07165 3.6382598e-11 4.1205111e-09 -2.3255838e-09 -1.6857796e-09 -521.07165 0 Loop time of 0.928205 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.070649835 -521.071653121 -521.071653121 Force two-norm initial, final = 0.586525 1.31554e-11 Force max component initial, final = 0.447722 3.08324e-12 Final line search alpha, max atom move = 1 3.08324e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78015 | 0.78015 | 0.78015 | 0.0 | 84.05 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 3.72 Comm | 0.027495 | 0.027495 | 0.027495 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.08508 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1393100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393100 -521.11492 -521.11492 -47.077128 526.93884 32.110911 -700.28113 -521.11492 0 1393200 -521.11671 -521.11671 8.5457173 23.149649 -2.299764 4.7872675 -521.11671 0 1393300 -521.11673 -521.11673 -0.35871061 -0.8561118 0.048811934 -0.26883198 -521.11673 0 1393400 -521.11673 -521.11673 0.0038297047 0.0034562456 0.0040892953 0.0039435731 -521.11673 0 1393500 -521.11673 -521.11673 8.6521933e-08 -5.4777923e-08 1.4959338e-07 1.6475034e-07 -521.11673 0 1393600 -521.11673 -521.11673 2.9937583e-08 3.4258139e-08 5.4764242e-08 7.9036849e-10 -521.11673 0 1393637 -521.11673 -521.11673 -3.3997606e-09 -2.3345998e-09 -3.7921358e-09 -4.0725463e-09 -521.11673 0 Loop time of 0.693706 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.114917175 -521.116727286 -521.116727286 Force two-norm initial, final = 0.675473 7.15611e-12 Force max component initial, final = 0.524088 3.04834e-12 Final line search alpha, max atom move = 1 3.04834e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5684 | 0.5684 | 0.5684 | 0.0 | 81.94 Neigh | 0.041956 | 0.041956 | 0.041956 | 0.0 | 6.05 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.08 Other | | 0.06162 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1393637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393637 -521.16618 -521.16618 -145.3371 395.41366 29.23411 -860.65907 -521.16618 0 1393700 -521.16888 -521.16888 -1.3182975 -12.36213 2.9557111 5.4515264 -521.16888 0 1393800 -521.16891 -521.16891 0.46049726 0.45953334 0.45391061 0.46804783 -521.16891 0 1393900 -521.16891 -521.16891 0.17354652 0.17654774 0.17875328 0.16533853 -521.16891 0 1394000 -521.16891 -521.16891 -0.00010370886 -0.0071447688 0.0072161546 -0.00038251234 -521.16891 0 1394100 -521.16891 -521.16891 6.1783399e-08 5.4463245e-07 -7.7636242e-07 4.1708016e-07 -521.16891 0 1394133 -521.16891 -521.16891 -1.4639277e-08 -1.9909099e-08 -1.6301181e-08 -7.70755e-09 -521.16891 0 Loop time of 0.690043 on 1 procs for 496 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 = -521.166183515 -521.168911396 -521.168911396 Force two-norm initial, final = 0.736473 2.12505e-11 Force max component initial, final = 0.644038 1.48936e-11 Final line search alpha, max atom move = 1 1.48936e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55583 | 0.55583 | 0.55583 | 0.0 | 80.55 Neigh | 0.050448 | 0.050448 | 0.050448 | 0.0 | 7.31 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 3.14 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.06132 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1394133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394133 -521.22149 -521.22149 -277.49224 164.15903 8.5987083 -1005.2344 -521.22149 0 1394200 -521.22528 -521.22528 -6.9256375 2.6845999 -2.6782854 -20.783227 -521.22528 0 1394300 -521.22531 -521.22531 -0.0029658799 0.60953374 0.6426674 -1.2610988 -521.22531 0 1394400 -521.22531 -521.22531 -0.73416424 -1.1412312 -0.1669849 -0.89427666 -521.22531 0 1394500 -521.22531 -521.22531 0.66524773 0.49102542 0.92656145 0.57815632 -521.22531 0 1394600 -521.22531 -521.22531 -0.1456012 -0.15187096 -0.18656987 -0.09836278 -521.22531 0 1394700 -521.22531 -521.22531 -0.15198134 -0.11680834 -0.17064018 -0.1684955 -521.22531 0 1394800 -521.22531 -521.22531 -7.6677529e-05 -0.023313093 0.02195509 0.0011279703 -521.22531 0 1394900 -521.22531 -521.22531 9.5628605e-06 0.0003848588 0.002071997 -0.0024281673 -521.22531 0 1395000 -521.22531 -521.22531 -9.0951772e-07 -9.4071997e-07 -8.4742358e-07 -9.4040962e-07 -521.22531 0 1395100 -521.22531 -521.22531 3.7572042e-08 -8.5687771e-09 3.0344789e-08 9.0940113e-08 -521.22531 0 1395121 -521.22531 -521.22531 -2.5994904e-08 -1.2706185e-08 -1.756752e-08 -4.7711007e-08 -521.22531 0 Loop time of 1.3091 on 1 procs for 988 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 = -521.221491515 -521.225311506 -521.225311506 Force two-norm initial, final = 0.798461 3.99917e-11 Force max component initial, final = 0.752106 3.57013e-11 Final line search alpha, max atom move = 1 3.57013e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 84.17 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 3.45 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 2.95 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.09 Other | | 0.1218 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1395121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395121 -521.27727 -521.27727 -429.01615 -105.98485 -29.801 -1151.2626 -521.27727 0 1395200 -521.28228 -521.28228 -35.562678 -42.088394 -29.920823 -34.678817 -521.28228 0 1395300 -521.28231 -521.28231 -0.51004716 -0.89554637 0.032301808 -0.66689693 -521.28231 0 1395400 -521.28231 -521.28231 0.15008268 0.30611308 0.1684649 -0.024329924 -521.28231 0 1395500 -521.28231 -521.28231 -0.0066595962 -0.019404895 -0.0041884333 0.0036145401 -521.28231 0 1395600 -521.28231 -521.28231 -0.00022684111 -0.00023970894 -0.0002733937 -0.00016742068 -521.28231 0 1395700 -521.28231 -521.28231 -1.2461397e-07 -3.0686425e-07 1.6733727e-08 -8.3711373e-08 -521.28231 0 1395737 -521.28231 -521.28231 -1.1487458e-08 -2.5162603e-08 -2.6284974e-09 -6.6712738e-09 -521.28231 0 Loop time of 0.834139 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 = -521.277268763 -521.282311931 -521.282311931 Force two-norm initial, final = 0.907445 2.83717e-11 Force max component initial, final = 0.861188 1.88167e-11 Final line search alpha, max atom move = 1 1.88167e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68136 | 0.68136 | 0.68136 | 0.0 | 81.68 Neigh | 0.050728 | 0.050728 | 0.050728 | 0.0 | 6.08 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 3.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.09 Other | | 0.07543 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1395737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395737 -521.33043 -521.33043 -550.85193 -295.9459 -76.330762 -1280.2791 -521.33043 0 1395800 -521.33638 -521.33638 -26.10956 -58.689558 -10.854618 -8.784503 -521.33638 0 1395900 -521.33654 -521.33654 -16.336464 -15.815563 -27.428563 -5.765267 -521.33654 0 1396000 -521.33655 -521.33655 -0.98317356 -1.1221554 -0.83707611 -0.99028912 -521.33655 0 1396100 -521.33655 -521.33655 0.34096126 0.38772084 0.26360186 0.37156106 -521.33655 0 1396200 -521.33655 -521.33655 -0.19217547 -0.16847503 -0.035788702 -0.37226267 -521.33655 0 1396300 -521.33655 -521.33655 -0.20085624 -0.029604928 -0.17704257 -0.39592121 -521.33655 0 1396400 -521.33655 -521.33655 -0.22919059 -0.22883494 -0.27166518 -0.18707166 -521.33655 0 1396500 -521.33655 -521.33655 0.33507714 0.34656135 0.29291643 0.36575364 -521.33655 0 1396600 -521.33655 -521.33655 0.0033191143 0.0010658786 0.0030062113 0.0058852531 -521.33655 0 1396700 -521.33655 -521.33655 -0.00076132686 -0.0014837162 -0.0011726828 0.00037241837 -521.33655 0 1396800 -521.33655 -521.33655 9.2425832e-06 8.0458096e-05 6.5871196e-05 -0.00011860154 -521.33655 0 1396899 -521.33655 -521.33655 1.061527e-07 4.7270614e-08 1.1400898e-07 1.571785e-07 -521.33655 0 Loop time of 1.50703 on 1 procs for 1162 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.330425079 -521.336545376 -521.336545376 Force two-norm initial, final = 1.02875 1.49618e-10 Force max component initial, final = 0.957457 1.17556e-10 Final line search alpha, max atom move = 1 1.17556e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 84.61 Neigh | 0.047555 | 0.047555 | 0.047555 | 0.0 | 3.16 Comm | 0.044341 | 0.044341 | 0.044341 | 0.0 | 2.94 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.09 Other | | 0.1384 | | | 9.18 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 = 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 : 1396899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396899 -521.37914 -521.37914 -590.4634 -296.14843 -111.97985 -1363.2619 -521.37914 0 1396900 -521.37925 -521.37925 380.63833 569.3704 691.17205 -118.62746 -521.37925 0 1397000 -521.38579 -521.38579 -5.6579069 0.60687331 -20.621559 3.040965 -521.38579 0 1397100 -521.38581 -521.38581 -2.7969855 -2.3523377 -3.7032124 -2.3354065 -521.38581 0 1397119 -521.38581 -521.38581 0.42686665 0.45756794 0.40319012 0.41984189 -521.38581 0 Loop time of 0.321843 on 1 procs for 220 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 = -521.379140579 -521.385807087 -521.385807087 Force two-norm initial, final = 1.09016 0.000716094 Force max component initial, final = 1.01922 0.000341968 Final line search alpha, max atom move = 1 0.000341968 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24223 | 0.24223 | 0.24223 | 0.0 | 75.26 Neigh | 0.042193 | 0.042193 | 0.042193 | 0.0 | 13.11 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 3.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.08 Other | | 0.02647 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1397119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397119 -521.42351 -521.42351 -593.99718 -211.76094 -127.03853 -1443.1921 -521.42351 0 1397200 -521.43003 -521.43003 29.741346 188.44643 -12.393001 -86.829387 -521.43003 0 1397300 -521.43032 -521.43032 15.046272 51.737552 -9.3274256 2.7286893 -521.43032 0 1397400 -521.43033 -521.43033 -3.4722915 -2.6114688 -3.9597464 -3.8456594 -521.43033 0 1397500 -521.43033 -521.43033 5.7008573 -5.509166 16.163656 6.4480823 -521.43033 0 1397600 -521.43033 -521.43033 -0.35821347 -1.8749571 -1.083569 1.8838856 -521.43033 0 1397700 -521.43033 -521.43033 -0.026525812 0.13332694 0.09213075 -0.30503512 -521.43033 0 1397800 -521.43033 -521.43033 -0.32537418 -0.28689262 -0.38348676 -0.30574316 -521.43033 0 1397900 -521.43033 -521.43033 -1.5645333e-05 0.00013136125 -0.000289082 0.00011078475 -521.43033 0 1398000 -521.43033 -521.43033 -6.1358538e-06 -1.3832148e-05 1.5574684e-06 -6.1328823e-06 -521.43033 0 1398065 -521.43033 -521.43033 -2.2446869e-07 -1.8581956e-07 -2.6034018e-07 -2.2724632e-07 -521.43033 0 Loop time of 1.26957 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.423509138 -521.43033289 -521.43033289 Force two-norm initial, final = 1.13418 5.09227e-10 Force max component initial, final = 1.07864 1.94502e-10 Final line search alpha, max atom move = 1 1.94502e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 81.71 Neigh | 0.078999 | 0.078999 | 0.078999 | 0.0 | 6.22 Comm | 0.038919 | 0.038919 | 0.038919 | 0.0 | 3.07 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.09 Other | | 0.1129 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 130 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 : 1398065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398065 -521.46677 -521.46677 -719.21219 -420.30814 -129.15553 -1608.1729 -521.46677 0 1398100 -521.47286 -521.47286 -151.76115 -346.84741 -70.482909 -37.953147 -521.47286 0 1398200 -521.47394 -521.47394 -12.612658 -51.669441 0.91026858 12.921198 -521.47394 0 1398300 -521.47401 -521.47401 1.5788557 2.2983269 0.59059861 1.8476418 -521.47401 0 1398400 -521.47402 -521.47402 0.89455333 0.89425699 0.95721447 0.83218854 -521.47402 0 1398500 -521.47402 -521.47402 -0.091449952 -0.26678966 -0.0081038488 0.00054365415 -521.47402 0 1398514 -521.47402 -521.47402 -0.057921474 -0.047226955 -0.0032052704 -0.1233322 -521.47402 0 Loop time of 0.679131 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.466769723 -521.474016862 -521.474016862 Force two-norm initial, final = 1.27909 0.00011128 Force max component initial, final = 1.20155 9.21603e-05 Final line search alpha, max atom move = 1 9.21603e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4941 | 0.4941 | 0.4941 | 0.0 | 72.76 Neigh | 0.10627 | 0.10627 | 0.10627 | 0.0 | 15.65 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 3.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.08 Other | | 0.05474 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 173 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 : 1398514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398514 -521.51528 -521.51528 -972.59129 -1023.6793 -112.03172 -1782.0628 -521.51528 0 1398600 -521.52275 -521.52275 -56.41258 -64.447753 -46.935775 -57.854212 -521.52275 0 1398700 -521.52283 -521.52283 -4.4177326 -4.0958966 -4.4677133 -4.6895879 -521.52283 0 1398800 -521.52283 -521.52283 -1.0960959 0.22304705 -1.2970199 -2.214315 -521.52283 0 1398900 -521.52283 -521.52283 0.67175498 0.98023968 0.8452874 0.18973785 -521.52283 0 1399000 -521.52283 -521.52283 0.061248769 -0.049986305 0.20454827 0.029184344 -521.52283 0 1399100 -521.52283 -521.52283 0.048746742 0.064971951 -0.030718106 0.11198638 -521.52283 0 1399200 -521.52283 -521.52283 0.15163723 0.2931401 0.16135463 0.00041695271 -521.52283 0 1399300 -521.52283 -521.52283 0.00014502403 0.00054778345 -1.1686991e-05 -0.00010102437 -521.52283 0 1399400 -521.52283 -521.52283 1.874147e-07 1.5593096e-07 2.3170947e-07 1.7460366e-07 -521.52283 0 1399424 -521.52283 -521.52283 -5.896624e-09 -1.5566834e-08 -2.2868514e-08 2.0745476e-08 -521.52283 0 Loop time of 1.22358 on 1 procs for 910 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 = -521.515276551 -521.522832999 -521.522832999 Force two-norm initial, final = 1.56327 3.61822e-11 Force max component initial, final = 1.33096 1.70682e-11 Final line search alpha, max atom move = 1 1.70682e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 83.34 Neigh | 0.053337 | 0.053337 | 0.053337 | 0.0 | 4.36 Comm | 0.036721 | 0.036721 | 0.036721 | 0.0 | 3.00 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.09 Other | | 0.1125 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1399424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399424 -521.57139 -521.57139 -1048.2335 -1458.1985 -44.149011 -1642.353 -521.57139 0 1399500 -521.57701 -521.57701 -1.1049922 8.4635749 -12.186022 0.4074702 -521.57701 0 1399600 -521.57704 -521.57704 0.085499056 -1.413109 -1.294309 2.9639151 -521.57704 0 1399693 -521.57704 -521.57704 -0.12760376 0.0035416737 -0.15961744 -0.22673551 -521.57704 0 Loop time of 0.388151 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.571389249 -521.577044297 -521.577044297 Force two-norm initial, final = 1.65814 0.000235771 Force max component initial, final = 1.22605 0.000169261 Final line search alpha, max atom move = 1 0.000169261 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29918 | 0.29918 | 0.29918 | 0.0 | 77.08 Neigh | 0.043445 | 0.043445 | 0.043445 | 0.0 | 11.19 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 3.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.08 Other | | 0.03258 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1399693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399693 -521.62262 -521.62262 -673.5489 -1133.4398 99.701505 -986.90837 -521.62262 0 1399700 -521.62369 -521.62369 -85.558799 144.15773 -324.03797 -76.796159 -521.62369 0 1399800 -521.6246 -521.6246 14.56751 22.035872 11.03879 10.627869 -521.6246 0 1399900 -521.62462 -521.62462 -8.1008272 -0.48922374 -0.35657598 -23.456682 -521.62462 0 1400000 -521.62462 -521.62462 0.68261309 -0.59131657 1.5387796 1.1003763 -521.62462 0 1400100 -521.62462 -521.62462 0.0039781581 0.0067869102 0.031720206 -0.026572642 -521.62462 0 1400200 -521.62462 -521.62462 0.017355675 0.024659795 0.015104669 0.012302562 -521.62462 0 1400300 -521.62462 -521.62462 0.00026815974 -1.6445316e-05 0.00077881427 4.2110269e-05 -521.62462 0 1400400 -521.62462 -521.62462 1.0248978e-07 4.2666217e-07 2.5022088e-07 -3.6941369e-07 -521.62462 0 1400500 -521.62462 -521.62462 5.4870147e-09 6.0080021e-09 6.7306843e-09 3.7223576e-09 -521.62462 0 1400540 -521.62462 -521.62462 -3.0666314e-09 -5.5839918e-09 -3.1422019e-09 -4.7370056e-10 -521.62462 0 Loop time of 1.10096 on 1 procs for 847 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 = -521.62261839 -521.624620494 -521.624620494 Force two-norm initial, final = 1.13351 7.0852e-12 Force max component initial, final = 0.845771 4.16669e-12 Final line search alpha, max atom move = 1 4.16669e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92146 | 0.92146 | 0.92146 | 0.0 | 83.70 Neigh | 0.045403 | 0.045403 | 0.045403 | 0.0 | 4.12 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 2.97 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.09 Other | | 0.1002 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1400540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400540 -521.64933 -521.64933 -24.386375 -298.81027 292.50364 -66.852496 -521.64933 0 1400600 -521.64955 -521.64955 94.722152 126.84743 72.558953 84.760077 -521.64955 0 1400700 -521.64956 -521.64956 -4.2229256 -0.053860159 -1.7580506 -10.856866 -521.64956 0 1400800 -521.64957 -521.64957 -0.091787937 -0.15663041 -0.2799153 0.1611819 -521.64957 0 1400889 -521.64957 -521.64957 0.045291469 0.00065095306 -0.038483707 0.17370716 -521.64957 0 Loop time of 0.457832 on 1 procs for 349 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 = -521.649334696 -521.649569797 -521.649569797 Force two-norm initial, final = 0.319829 0.000134196 Force max component initial, final = 0.222918 0.000129591 Final line search alpha, max atom move = 1 0.000129591 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38139 | 0.38139 | 0.38139 | 0.0 | 83.30 Neigh | 0.020879 | 0.020879 | 0.020879 | 0.0 | 4.56 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 2.99 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.04137 | | | 9.04 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 = 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 : 1400889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400889 -521.64383 -521.64383 522.69167 401.2492 437.73544 729.09037 -521.64383 0 1400900 -521.64463 -521.64463 -316.38097 -255.66347 -236.66837 -456.81106 -521.64463 0 1401000 -521.64497 -521.64497 0.81636602 6.7958601 -5.7943339 1.4475719 -521.64497 0 1401100 -521.64498 -521.64498 0.39263198 0.2203946 0.18957404 0.76792729 -521.64498 0 1401200 -521.64498 -521.64498 0.061004376 0.14533935 0.053807457 -0.016133676 -521.64498 0 1401300 -521.64498 -521.64498 0.08891891 0.087011855 0.079719753 0.10002512 -521.64498 0 1401394 -521.64498 -521.64498 0.00064574123 0.00099136377 0.0018539691 -0.00090810922 -521.64498 0 Loop time of 0.690615 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 = -521.643830949 -521.644975146 -521.644975146 Force two-norm initial, final = 0.713591 1.72202e-06 Force max component initial, final = 0.543911 1.38327e-06 Final line search alpha, max atom move = 1 1.38327e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55509 | 0.55509 | 0.55509 | 0.0 | 80.38 Neigh | 0.052665 | 0.052665 | 0.052665 | 0.0 | 7.63 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 3.13 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.0605 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401394 -521.69187 -521.69187 -838.74277 -366.46946 -877.35716 -1272.4017 -521.69187 0 1401400 -521.69362 -521.69362 635.77126 439.2701 403.86891 1064.1748 -521.69362 0 1401500 -521.69464 -521.69464 4.6084755 -7.4736986 10.673388 10.625737 -521.69464 0 1401600 -521.69464 -521.69464 0.76312648 0.76830951 0.23660536 1.2844646 -521.69464 0 1401700 -521.69464 -521.69464 0.070354377 0.090709442 0.062174463 0.058179225 -521.69464 0 1401800 -521.69464 -521.69464 -0.0013445123 0.02055235 -0.012674695 -0.011911192 -521.69464 0 1401900 -521.69464 -521.69464 2.9109366e-06 2.0214958e-06 4.7976755e-06 1.9136384e-06 -521.69464 0 1401986 -521.69464 -521.69464 -4.4841436e-07 -5.2258653e-07 -6.5490553e-07 -1.6775104e-07 -521.69464 0 Loop time of 0.781268 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.691872576 -521.694644997 -521.694644997 Force two-norm initial, final = 1.201 6.47956e-10 Force max component initial, final = 0.949389 4.88578e-10 Final line search alpha, max atom move = 1 4.88578e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63981 | 0.63981 | 0.63981 | 0.0 | 81.89 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 6.05 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 3.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06964 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401986 -521.6516 -521.6516 773.79402 665.6911 485.80382 1169.8871 -521.6516 0 1402000 -521.65359 -521.65359 -71.378939 -93.149697 -96.704715 -24.282406 -521.65359 0 1402100 -521.65402 -521.65402 -0.32240373 1.3618331 -2.2348741 -0.094170207 -521.65402 0 1402200 -521.65403 -521.65403 -0.26853546 -0.40648503 -0.33530091 -0.063820443 -521.65403 0 1402300 -521.65403 -521.65403 -0.16469996 -0.097136641 -0.51173188 0.11476865 -521.65403 0 1402400 -521.65403 -521.65403 -0.0062354583 -0.0042770031 -0.017597929 0.0031685573 -521.65403 0 1402500 -521.65403 -521.65403 -4.3879289e-07 -2.4437546e-06 4.3110831e-06 -3.1837072e-06 -521.65403 0 1402600 -521.65403 -521.65403 -3.1964638e-08 -5.9193236e-09 -9.55541e-08 5.5795078e-09 -521.65403 0 1402611 -521.65403 -521.65403 1.1502353e-08 2.9895547e-08 -1.3618164e-08 1.8229675e-08 -521.65403 0 Loop time of 0.822011 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.651603401 -521.654029281 -521.654029281 Force two-norm initial, final = 1.08401 4.10401e-11 Force max component initial, final = 0.872668 2.23054e-11 Final line search alpha, max atom move = 1 2.23054e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67633 | 0.67633 | 0.67633 | 0.0 | 82.28 Neigh | 0.046735 | 0.046735 | 0.046735 | 0.0 | 5.69 Comm | 0.024901 | 0.024901 | 0.024901 | 0.0 | 3.03 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.07315 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 81 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 : 1402611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402611 -521.58995 -521.58995 894.89811 682.66691 516.26393 1485.7635 -521.58995 0 1402700 -521.59376 -521.59376 -50.090173 -42.688783 -87.048016 -20.53372 -521.59376 0 1402800 -521.59377 -521.59377 -0.21335833 0.55722626 0.32833341 -1.5256347 -521.59377 0 1402900 -521.59377 -521.59377 -0.084601298 -0.16438712 -0.21752478 0.128108 -521.59377 0 1403000 -521.59377 -521.59377 0.003421068 0.0038813732 0.0044664672 0.0019153634 -521.59377 0 1403100 -521.59377 -521.59377 2.3354923e-06 6.4926942e-06 -1.0954251e-06 1.6092079e-06 -521.59377 0 1403200 -521.59377 -521.59377 -1.4304968e-06 -1.4875914e-06 -1.4861392e-06 -1.3177597e-06 -521.59377 0 1403274 -521.59377 -521.59377 -1.2803157e-09 2.1560322e-09 -9.4456312e-09 3.4486519e-09 -521.59377 0 Loop time of 0.907657 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.589947432 -521.593773384 -521.593773384 Force two-norm initial, final = 1.2993 1.04994e-11 Force max component initial, final = 1.10857 7.05015e-12 Final line search alpha, max atom move = 1 7.05015e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73234 | 0.73234 | 0.73234 | 0.0 | 80.69 Neigh | 0.066173 | 0.066173 | 0.066173 | 0.0 | 7.29 Comm | 0.028076 | 0.028076 | 0.028076 | 0.0 | 3.09 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.08014 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 112 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 : 1403274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403274 -521.52296 -521.52296 925.0187 663.16221 507.744 1604.1499 -521.52296 0 1403300 -521.52692 -521.52692 -21.570282 -24.248396 -14.36319 -26.099261 -521.52692 0 1403400 -521.52742 -521.52742 8.0080135 11.119885 3.0327988 9.8713565 -521.52742 0 1403500 -521.52743 -521.52743 0.53649634 -0.38494994 1.4527242 0.5417148 -521.52743 0 1403600 -521.52743 -521.52743 0.55698633 1.0751124 1.0294317 -0.43358519 -521.52743 0 1403700 -521.52743 -521.52743 -0.029532262 -0.034058294 -0.011310278 -0.043228213 -521.52743 0 1403800 -521.52743 -521.52743 0.00032928336 0.00094161039 -0.00014787691 0.0001941166 -521.52743 0 1403900 -521.52743 -521.52743 3.1895667e-05 4.1316095e-05 2.9944468e-05 2.4426437e-05 -521.52743 0 1404000 -521.52743 -521.52743 -1.6113972e-07 1.7746262e-06 -1.4190531e-06 -8.3899225e-07 -521.52743 0 1404100 -521.52743 -521.52743 5.423818e-08 9.3256724e-08 1.6747907e-08 5.270991e-08 -521.52743 0 1404179 -521.52743 -521.52743 -7.0941935e-08 -7.0641274e-08 -5.6079068e-08 -8.6105464e-08 -521.52743 0 Loop time of 1.18939 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 = -521.522958059 -521.527428833 -521.527428833 Force two-norm initial, final = 1.36978 1.00876e-10 Force max component initial, final = 1.19728 6.42631e-11 Final line search alpha, max atom move = 1 6.42631e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.988 | 0.988 | 0.988 | 0.0 | 83.07 Neigh | 0.05733 | 0.05733 | 0.05733 | 0.0 | 4.82 Comm | 0.035457 | 0.035457 | 0.035457 | 0.0 | 2.98 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.09 Other | | 0.1073 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 97 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 : 1404179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404179 -521.46161 -521.46161 883.43941 647.54362 478.97964 1523.795 -521.46161 0 1404200 -521.46506 -521.46506 68.548725 51.294758 95.484562 58.866854 -521.46506 0 1404300 -521.4657 -521.4657 -3.5439113 -1.7662522 -1.1304573 -7.7350245 -521.4657 0 1404400 -521.46571 -521.46571 -3.1910473 -5.9974857 -7.0150425 3.4393862 -521.46571 0 1404500 -521.46571 -521.46571 -3.7378261e-05 -0.0060549263 0.0030235376 0.0029192539 -521.46571 0 1404600 -521.46571 -521.46571 -1.9790626e-06 -1.6697271e-05 -2.9072579e-06 1.3667341e-05 -521.46571 0 1404639 -521.46571 -521.46571 1.1477065e-07 2.3727129e-07 6.9242338e-08 3.7798338e-08 -521.46571 0 Loop time of 0.66834 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.461609259 -521.465709469 -521.465709469 Force two-norm initial, final = 1.30445 1.87588e-10 Force max component initial, final = 1.13771 1.77212e-10 Final line search alpha, max atom move = 1 1.77212e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51706 | 0.51706 | 0.51706 | 0.0 | 77.36 Neigh | 0.072255 | 0.072255 | 0.072255 | 0.0 | 10.81 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.05682 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1404639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404639 -521.41094 -521.41094 728.60287 545.15298 408.11245 1232.5432 -521.41094 0 1404700 -521.41367 -521.41367 14.250672 14.462723 13.66203 14.627262 -521.41367 0 1404800 -521.41371 -521.41371 -0.072295291 0.49971706 0.57996278 -1.2965657 -521.41371 0 1404900 -521.41372 -521.41372 6.4287293 6.4581226 6.5586604 6.2694051 -521.41372 0 1405000 -521.41372 -521.41372 0.073669895 0.22481879 0.03887967 -0.042688774 -521.41372 0 1405100 -521.41372 -521.41372 0.0001458129 -0.00020821708 0.00097247054 -0.00032681476 -521.41372 0 1405200 -521.41372 -521.41372 4.7299559e-06 4.0438256e-07 8.0904221e-07 1.2976443e-05 -521.41372 0 1405261 -521.41372 -521.41372 -1.2489779e-08 8.1846661e-09 -2.9663999e-08 -1.5990005e-08 -521.41372 0 Loop time of 0.826392 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 = -521.410938236 -521.413718337 -521.413718337 Force two-norm initial, final = 1.06557 6.43769e-11 Force max component initial, final = 0.920586 2.21639e-11 Final line search alpha, max atom move = 1 2.21639e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6698 | 0.6698 | 0.6698 | 0.0 | 81.05 Neigh | 0.058661 | 0.058661 | 0.058661 | 0.0 | 7.10 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 3.06 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.08 Other | | 0.07178 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405261 -521.36986 -521.36986 485.45784 329.07797 310.46231 816.83324 -521.36986 0 1405300 -521.37102 -521.37102 -61.332577 -84.446607 7.4969235 -107.04805 -521.37102 0 1405400 -521.37115 -521.37115 -12.475825 -5.4751771 -27.465708 -4.4865913 -521.37115 0 1405500 -521.37115 -521.37115 -7.9966614 -2.4063905 -14.23323 -7.3503639 -521.37115 0 1405600 -521.37115 -521.37115 -1.8103646 -2.1007567 -3.0095926 -0.32074451 -521.37115 0 1405700 -521.37116 -521.37116 -6.9061688 -7.2190566 -7.894391 -5.6050589 -521.37116 0 1405800 -521.37116 -521.37116 -0.11728005 -0.25082661 0.003274018 -0.10428756 -521.37116 0 1405900 -521.37116 -521.37116 -0.38109637 -0.48424969 -0.47652742 -0.182512 -521.37116 0 1406000 -521.37116 -521.37116 0.039060547 0.041157458 0.037415918 0.038608266 -521.37116 0 1406100 -521.37116 -521.37116 2.3315148e-05 -2.5964678e-05 -0.00011599301 0.00021190314 -521.37116 0 1406200 -521.37116 -521.37116 7.6347131e-08 6.4648918e-08 9.7260489e-08 6.7131987e-08 -521.37116 0 1406300 -521.37116 -521.37116 -9.4850978e-09 2.4571345e-10 -1.0503793e-08 -1.8197214e-08 -521.37116 0 1406315 -521.37116 -521.37116 -3.1956377e-09 1.8041594e-08 -1.5530023e-08 -1.2098484e-08 -521.37116 0 Loop time of 1.35659 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.369862812 -521.371155147 -521.371155147 Force two-norm initial, final = 0.707032 2.12391e-11 Force max component initial, final = 0.610277 1.3482e-11 Final line search alpha, max atom move = 1 1.3482e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 84.45 Neigh | 0.048029 | 0.048029 | 0.048029 | 0.0 | 3.54 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 2.91 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.09 Other | | 0.1219 | | | 8.99 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 = 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 : 1406315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406315 -521.33513 -521.33513 238.23079 73.617258 221.77405 419.30107 -521.33513 0 1406400 -521.33548 -521.33548 2.2023084 1.9442814 2.2768937 2.3857502 -521.33548 0 1406500 -521.33549 -521.33549 0.79733791 1.0042957 0.030418597 1.3572994 -521.33549 0 1406600 -521.33549 -521.33549 0.20791825 -0.018975213 0.39510156 0.24762841 -521.33549 0 1406700 -521.33549 -521.33549 -0.14188354 -1.4567342 1.5927452 -0.56166159 -521.33549 0 1406800 -521.33549 -521.33549 -0.050188033 -0.053605322 -0.058744503 -0.038214276 -521.33549 0 1406837 -521.33549 -521.33549 0.011408649 -0.022085195 0.016971097 0.039340044 -521.33549 0 Loop time of 0.663045 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.3351275 -521.335486741 -521.335486741 Force two-norm initial, final = 0.363517 8.72477e-05 Force max component initial, final = 0.313335 2.93976e-05 Final line search alpha, max atom move = 1 2.93976e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55628 | 0.55628 | 0.55628 | 0.0 | 83.90 Neigh | 0.027881 | 0.027881 | 0.027881 | 0.0 | 4.21 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05885 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1406837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406837 -521.30511 -521.30511 56.746462 -128.52577 154.65485 144.1103 -521.30511 0 1406900 -521.30515 -521.30515 -0.64772556 0.1223667 -1.3954222 -0.67012115 -521.30515 0 1407000 -521.30515 -521.30515 -0.89418195 -1.2433086 -0.5979142 -0.84132308 -521.30515 0 1407100 -521.30515 -521.30515 -0.8902964 0.17224747 -1.7135096 -1.1296271 -521.30515 0 1407200 -521.30515 -521.30515 0.22396495 0.27794255 0.32381191 0.070140398 -521.30515 0 1407300 -521.30515 -521.30515 0.067720155 0.074132363 0.17430797 -0.045279868 -521.30515 0 1407400 -521.30515 -521.30515 0.021049702 0.035930974 0.023636987 0.0035811432 -521.30515 0 1407500 -521.30515 -521.30515 0.00080368669 0.0037228438 0.00095707735 -0.0022688611 -521.30515 0 1407599 -521.30515 -521.30515 -3.5815558e-07 2.2890197e-05 -2.6700468e-05 2.735804e-06 -521.30515 0 Loop time of 0.933345 on 1 procs for 762 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 = -521.305109913 -521.305148558 -521.305148558 Force two-norm initial, final = 0.185624 2.65049e-08 Force max component initial, final = 0.115582 1.99544e-08 Final line search alpha, max atom move = 1 1.99544e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81442 | 0.81442 | 0.81442 | 0.0 | 87.26 Neigh | 0.0049613 | 0.0049613 | 0.0049613 | 0.0 | 0.53 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.08684 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1407599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407599 -521.28103 -521.28103 -14.066814 -196.92839 109.5534 45.174543 -521.28103 0 1407600 -521.28104 -521.28104 46.801008 42.949361 48.500085 48.953577 -521.28104 0 1407700 -521.28109 -521.28109 0.11478177 0.4298214 -0.33751029 0.25203418 -521.28109 0 1407800 -521.28109 -521.28109 -0.019938305 -0.23509969 0.17957781 -0.004293042 -521.28109 0 1407900 -521.28109 -521.28109 -0.032540876 0.030907929 -0.098669374 -0.029861182 -521.28109 0 1408000 -521.28109 -521.28109 0.0060354921 0.0075799546 0.0095580102 0.00096851143 -521.28109 0 1408100 -521.28109 -521.28109 -0.0001005802 -4.6896565e-05 -9.5626929e-05 -0.00015921712 -521.28109 0 1408200 -521.28109 -521.28109 4.2486994e-10 -9.3871237e-08 1.0961757e-07 -1.447172e-08 -521.28109 0 1408237 -521.28109 -521.28109 9.7005796e-09 -1.9858756e-08 1.1973291e-08 3.6987203e-08 -521.28109 0 Loop time of 0.810848 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.28103485 -521.281085834 -521.281085834 Force two-norm initial, final = 0.17458 3.61121e-11 Force max component initial, final = 0.147179 2.76425e-11 Final line search alpha, max atom move = 1 2.76425e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70729 | 0.70729 | 0.70729 | 0.0 | 87.23 Neigh | 0.003866 | 0.003866 | 0.003866 | 0.0 | 0.48 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.78 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.07621 | | | 9.40 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 = 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 : 1408237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408237 -521.26621 -521.26621 19.381855 -118.39887 77.635645 98.908795 -521.26621 0 1408300 -521.26636 -521.26636 -0.23899498 -0.40353002 -0.51806178 0.20460684 -521.26636 0 1408400 -521.26636 -521.26636 0.082230038 -0.15955559 0.26194056 0.14430515 -521.26636 0 1408500 -521.26636 -521.26636 0.67725076 1.7529119 0.87938761 -0.60054721 -521.26636 0 1408600 -521.26636 -521.26636 0.065717421 0.24184868 0.0049196932 -0.049616107 -521.26636 0 1408700 -521.26636 -521.26636 0.21564566 0.16594341 0.344775 0.13621857 -521.26636 0 1408800 -521.26636 -521.26636 0.24498272 0.32358765 0.074206048 0.33715448 -521.26636 0 1408900 -521.26636 -521.26636 0.044763352 0.086318584 0.12088882 -0.072917351 -521.26636 0 1409000 -521.26636 -521.26636 0.0064537188 0.0063123066 0.030288755 -0.017239906 -521.26636 0 1409100 -521.26636 -521.26636 -1.0241242e-05 -5.8450362e-05 4.3659349e-05 -1.5932713e-05 -521.26636 0 1409200 -521.26636 -521.26636 -9.9607951e-08 2.6519655e-08 1.4655459e-07 -4.718981e-07 -521.26636 0 1409256 -521.26636 -521.26636 -7.6295709e-09 -8.8526547e-09 -1.3107438e-08 -9.2862027e-10 -521.26636 0 Loop time of 1.24882 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.26620969 -521.266362164 -521.266362164 Force two-norm initial, final = 0.140884 1.33478e-11 Force max component initial, final = 0.0884871 9.79565e-12 Final line search alpha, max atom move = 1 9.79565e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 86.94 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 0.97 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 2.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.09 Other | | 0.1146 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1409256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409256 -521.26363 -521.26363 92.824098 28.318922 47.693781 202.45959 -521.26363 0 1409300 -521.26388 -521.26388 3.0009083 3.9489174 4.4576332 0.59617433 -521.26388 0 1409400 -521.26389 -521.26389 2.2363033 1.8099025 2.6428958 2.2561115 -521.26389 0 1409500 -521.26389 -521.26389 0.20888546 0.21920023 -0.26061016 0.6680663 -521.26389 0 1409600 -521.26389 -521.26389 0.47183389 -0.17844658 1.503669 0.09027923 -521.26389 0 1409700 -521.26389 -521.26389 -0.40931277 -0.7063954 -0.16705754 -0.35448538 -521.26389 0 1409800 -521.26389 -521.26389 -0.038841436 0.041704074 -0.12131198 -0.036916398 -521.26389 0 1409900 -521.26389 -521.26389 -0.073476464 -0.165013 0.03251415 -0.087930545 -521.26389 0 1410000 -521.26389 -521.26389 -0.00050575046 -0.000738028 -0.00034270863 -0.00043651475 -521.26389 0 1410092 -521.26389 -521.26389 -8.39353e-09 1.7159244e-07 -1.2303392e-07 -7.3739111e-08 -521.26389 0 Loop time of 1.0486 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.263627794 -521.263887072 -521.263887072 Force two-norm initial, final = 0.174231 9.30112e-10 Force max component initial, final = 0.151309 2.06537e-10 Final line search alpha, max atom move = 1 2.06537e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89789 | 0.89789 | 0.89789 | 0.0 | 85.63 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 2.31 Comm | 0.029863 | 0.029863 | 0.029863 | 0.0 | 2.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.09 Other | | 0.0955 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1410092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410092 -521.27334 -521.27334 124.64176 122.24059 15.449771 236.23492 -521.27334 0 1410100 -521.27369 -521.27369 -14.84864 -12.387948 -3.1231797 -29.034793 -521.27369 0 1410200 -521.2737 -521.2737 -0.048550319 0.015741532 -0.02385927 -0.13753322 -521.2737 0 1410300 -521.2737 -521.2737 -0.27930991 -0.19890459 -0.39080635 -0.24821879 -521.2737 0 1410400 -521.2737 -521.2737 -0.11136614 0.13316147 -0.23390826 -0.23335162 -521.2737 0 1410500 -521.2737 -521.2737 -0.0068099442 -0.010901179 0.0054590951 -0.014987749 -521.2737 0 1410600 -521.2737 -521.2737 0.00064829489 0.00085557437 0.000878364 0.00021094631 -521.2737 0 1410700 -521.2737 -521.2737 1.3591025e-08 -1.1452563e-07 1.0612523e-07 4.917347e-08 -521.2737 0 1410748 -521.2737 -521.2737 -5.7448236e-09 -3.6583787e-10 -4.4671654e-09 -1.2401467e-08 -521.2737 0 Loop time of 0.82879 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.273343085 -521.273703353 -521.273703353 Force two-norm initial, final = 0.218367 1.21408e-11 Force max component initial, final = 0.176551 9.26804e-12 Final line search alpha, max atom move = 1 9.26804e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71535 | 0.71535 | 0.71535 | 0.0 | 86.31 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 1.59 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 2.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.07597 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410748 -521.29127 -521.29127 61.678124 72.549902 -32.366793 144.85126 -521.29127 0 1410800 -521.29174 -521.29174 1.2007353 0.84997354 2.284387 0.46784536 -521.29174 0 1410900 -521.29174 -521.29174 -0.3481245 0.11661336 -1.5714432 0.41045638 -521.29174 0 1411000 -521.29174 -521.29174 -0.24061455 -0.35746004 -0.13314528 -0.23123833 -521.29174 0 1411100 -521.29174 -521.29174 -0.0093976845 -0.073351353 0.031049667 0.014108632 -521.29174 0 1411200 -521.29174 -521.29174 1.5911372e-06 0.00010274997 -0.00020526771 0.00010729115 -521.29174 0 1411300 -521.29174 -521.29174 -6.7933674e-09 6.30807e-09 2.215072e-08 -4.8838892e-08 -521.29174 0 1411316 -521.29174 -521.29174 2.0196531e-07 -5.3609717e-08 3.5680237e-07 3.0270327e-07 -521.29174 0 Loop time of 0.725295 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.291265193 -521.29174423 -521.29174423 Force two-norm initial, final = 0.15811 3.57797e-10 Force max component initial, final = 0.108256 2.6666e-10 Final line search alpha, max atom move = 1 2.6666e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62758 | 0.62758 | 0.62758 | 0.0 | 86.53 Neigh | 0.010561 | 0.010561 | 0.010561 | 0.0 | 1.46 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 2.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.06611 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1411316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411316 -521.31026 -521.31026 -79.839595 -99.772603 -115.14391 -24.602276 -521.31026 0 1411400 -521.31087 -521.31087 -1.1137474 -0.094915467 -2.9796141 -0.26671264 -521.31087 0 1411500 -521.31087 -521.31087 -0.11231015 0.069185488 0.062622533 -0.46873848 -521.31087 0 1411600 -521.31087 -521.31087 -0.0030704894 -0.00053772838 -0.017896565 0.0092228249 -521.31087 0 1411700 -521.31087 -521.31087 -2.1854781e-07 -1.3057102e-05 9.5077309e-06 2.8937281e-06 -521.31087 0 1411780 -521.31087 -521.31087 -3.8932562e-08 -5.669262e-08 -5.8001076e-08 -2.1039903e-09 -521.31087 0 Loop time of 0.618975 on 1 procs for 464 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 = -521.31026385 -521.310870726 -521.310870726 Force two-norm initial, final = 0.153912 6.16558e-11 Force max component initial, final = 0.0860516 4.33439e-11 Final line search alpha, max atom move = 1 4.33439e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51567 | 0.51567 | 0.51567 | 0.0 | 83.31 Neigh | 0.029525 | 0.029525 | 0.029525 | 0.0 | 4.77 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 2.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05491 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1411780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411780 -521.32289 -521.32289 -197.67124 -219.26322 -213.86865 -159.88187 -521.32289 0 1411800 -521.3234 -521.3234 65.363371 33.610064 89.081909 73.39814 -521.3234 0 1411900 -521.32345 -521.32345 -3.595757 -11.798901 2.5882825 -1.5766522 -521.32345 0 1412000 -521.32345 -521.32345 0.056717729 0.054573306 0.061924433 0.053655449 -521.32345 0 1412100 -521.32345 -521.32345 0.02738264 0.019650216 0.038966688 0.023531017 -521.32345 0 1412200 -521.32345 -521.32345 -0.0020933042 0.0084984829 -0.0089267105 -0.0058516849 -521.32345 0 1412300 -521.32345 -521.32345 1.5522158e-07 1.1953365e-07 3.8580796e-08 3.0755029e-07 -521.32345 0 1412311 -521.32345 -521.32345 -3.6469169e-07 -6.165918e-07 1.0629431e-07 -5.8377757e-07 -521.32345 0 Loop time of 0.674797 on 1 procs for 531 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 = -521.322886437 -521.323446363 -521.323446363 Force two-norm initial, final = 0.273411 6.78346e-10 Force max component initial, final = 0.16385 4.60718e-10 Final line search alpha, max atom move = 1 4.60718e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57044 | 0.57044 | 0.57044 | 0.0 | 84.53 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 3.59 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 2.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.05977 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1412311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412311 -521.32395 -521.32395 -176.17978 -79.079431 -266.72005 -182.73985 -521.32395 0 1412400 -521.32418 -521.32418 -4.3618573 -4.524246 -3.8031773 -4.7581487 -521.32418 0 1412500 -521.32418 -521.32418 0.37155449 0.11583598 0.14345918 0.85536832 -521.32418 0 1412600 -521.32418 -521.32418 0.047990297 0.014312853 0.022229547 0.10742849 -521.32418 0 1412700 -521.32418 -521.32418 0.00226132 0.0032765269 0.016696547 -0.013189114 -521.32418 0 1412800 -521.32418 -521.32418 0.0024478877 0.0026469975 0.0026941303 0.0020025352 -521.32418 0 1412900 -521.32418 -521.32418 5.9726364e-07 1.0424557e-06 2.1297004e-06 -1.3803652e-06 -521.32418 0 1413000 -521.32418 -521.32418 -6.68842e-08 -7.7555368e-08 -7.9180821e-08 -4.3916409e-08 -521.32418 0 1413028 -521.32418 -521.32418 -3.9456599e-08 -5.306065e-08 -3.4947265e-08 -3.0361884e-08 -521.32418 0 Loop time of 0.901018 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 = -521.323954377 -521.32418161 -521.32418161 Force two-norm initial, final = 0.253951 5.28221e-11 Force max component initial, final = 0.19929 3.96416e-11 Final line search alpha, max atom move = 1 3.96416e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77726 | 0.77726 | 0.77726 | 0.0 | 86.26 Neigh | 0.014852 | 0.014852 | 0.014852 | 0.0 | 1.65 Comm | 0.025565 | 0.025565 | 0.025565 | 0.0 | 2.84 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.08238 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1413028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413028 -521.3129 -521.3129 -2.8434871 327.09819 -240.78193 -94.846721 -521.3129 0 1413100 -521.31297 -521.31297 -0.053462982 0.025705348 -0.26947396 0.083379663 -521.31297 0 1413200 -521.31297 -521.31297 0.052371047 0.065785747 0.032946385 0.058381008 -521.31297 0 1413300 -521.31297 -521.31297 0.019940573 0.081475037 -0.028776871 0.0071235537 -521.31297 0 1413400 -521.31297 -521.31297 -0.038354964 -0.044885716 -0.035467642 -0.034711533 -521.31297 0 1413500 -521.31297 -521.31297 -8.4618522e-06 -9.0849748e-06 -8.6040658e-06 -7.696516e-06 -521.31297 0 1413596 -521.31297 -521.31297 -4.2830125e-08 -5.9618016e-08 -4.0111992e-08 -2.8760367e-08 -521.31297 0 Loop time of 0.703211 on 1 procs for 568 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.312902062 -521.312968316 -521.312968316 Force two-norm initial, final = 0.31308 5.89452e-11 Force max component initial, final = 0.244382 4.45364e-11 Final line search alpha, max atom move = 1 4.45364e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61111 | 0.61111 | 0.61111 | 0.0 | 86.90 Neigh | 0.0077071 | 0.0077071 | 0.0077071 | 0.0 | 1.10 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 2.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.0641 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1413596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413596 -521.29471 -521.29471 155.83923 612.05653 -173.79405 29.25521 -521.29471 0 1413600 -521.29479 -521.29479 -106.53672 161.14964 -336.76272 -143.99709 -521.29479 0 1413700 -521.29531 -521.29531 -2.476427 -2.7068092 -2.9737504 -1.7487215 -521.29531 0 1413800 -521.29531 -521.29531 -0.16645256 -0.14180811 -0.25201362 -0.10553596 -521.29531 0 1413900 -521.29531 -521.29531 -0.027919709 0.071491032 -0.08782635 -0.06742381 -521.29531 0 1414000 -521.29531 -521.29531 -0.014870093 -0.014034686 -0.016090483 -0.01448511 -521.29531 0 1414100 -521.29531 -521.29531 1.1993952e-05 1.8597921e-05 -0.00012168648 0.00013907041 -521.29531 0 1414200 -521.29531 -521.29531 3.135217e-08 7.4219e-06 -9.2692568e-06 1.9414133e-06 -521.29531 0 1414284 -521.29531 -521.29531 -1.945161e-07 3.4217565e-08 -2.1947416e-07 -3.982917e-07 -521.29531 0 Loop time of 0.90296 on 1 procs for 688 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 = -521.294709348 -521.295311277 -521.295311277 Force two-norm initial, final = 0.486324 3.42885e-10 Force max component initial, final = 0.45728 2.97597e-10 Final line search alpha, max atom move = 1 2.97597e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77664 | 0.77664 | 0.77664 | 0.0 | 86.01 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 1.97 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 2.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.09 Other | | 0.08206 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1414284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414284 -521.27619 -521.27619 131.14448 393.92019 -120.4336 119.94685 -521.27619 0 1414300 -521.27748 -521.27748 -16.490908 -51.630402 27.560031 -25.402354 -521.27748 0 1414400 -521.27761 -521.27761 0.98225656 1.2200224 0.72241528 1.004332 -521.27761 0 1414500 -521.27761 -521.27761 -0.15604255 0.15167953 -0.22418383 -0.39562335 -521.27761 0 1414569 -521.27761 -521.27761 -0.11598682 -0.09931467 -0.12265582 -0.12598996 -521.27761 0 Loop time of 0.358992 on 1 procs for 285 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 = -521.276190968 -521.277608707 -521.277608707 Force two-norm initial, final = 0.356938 0.00016331 Force max component initial, final = 0.294336 9.41436e-05 Final line search alpha, max atom move = 1 9.41436e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 85.90 Neigh | 0.0079803 | 0.0079803 | 0.0079803 | 0.0 | 2.22 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 2.80 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.09 Other | | 0.03222 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1414569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414569 -521.25984 -521.25984 0.57855278 -122.89111 -97.32286 221.94962 -521.25984 0 1414600 -521.26191 -521.26191 -13.825797 -15.328681 -12.865269 -13.283442 -521.26191 0 1414700 -521.26201 -521.26201 -1.9011937 -1.3452459 -3.5597401 -0.79859522 -521.26201 0 1414800 -521.26201 -521.26201 0.71107168 0.81947255 0.63108224 0.68266024 -521.26201 0 1414900 -521.26201 -521.26201 -0.0028853757 -0.0038445266 -0.0038047807 -0.0010068198 -521.26201 0 1414998 -521.26201 -521.26201 1.1553263e-05 3.5693271e-05 -7.7931313e-06 6.7596486e-06 -521.26201 0 Loop time of 0.555071 on 1 procs for 429 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 = -521.259837481 -521.262009233 -521.262009233 Force two-norm initial, final = 0.281976 3.70282e-08 Force max component initial, final = 0.165864 2.66786e-08 Final line search alpha, max atom move = 1 2.66786e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45988 | 0.45988 | 0.45988 | 0.0 | 82.85 Neigh | 0.029584 | 0.029584 | 0.029584 | 0.0 | 5.33 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.04 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.08 Other | | 0.04818 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 1414998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414998 -521.24402 -521.24402 -2.7326917 -357.13848 -81.87454 430.81494 -521.24402 0 1415000 -521.24428 -521.24428 -1529.6056 -1461.0031 -1478.9823 -1648.8315 -521.24428 0 1415100 -521.24723 -521.24723 -3.0378736 -1.9545303 -3.4963606 -3.66273 -521.24723 0 1415200 -521.24724 -521.24724 18.340295 13.366321 15.681113 25.97345 -521.24724 0 1415300 -521.24725 -521.24725 -0.1698589 0.014552546 -0.35110951 -0.17301973 -521.24725 0 1415400 -521.24725 -521.24725 0.0054751496 -0.017490646 0.051538302 -0.017622208 -521.24725 0 1415500 -521.24725 -521.24725 0.0014357391 0.0026510426 -0.0001783256 0.0018345003 -521.24725 0 1415600 -521.24725 -521.24725 1.4848632e-05 0.00013174061 -3.4930541e-05 -5.2264172e-05 -521.24725 0 1415700 -521.24725 -521.24725 5.8130362e-06 8.7203447e-06 6.3604478e-06 2.3583161e-06 -521.24725 0 1415800 -521.24725 -521.24725 2.4498469e-08 6.7598488e-08 4.072484e-07 -4.0135148e-07 -521.24725 0 1415827 -521.24725 -521.24725 7.1825569e-09 3.0849776e-09 8.0225664e-09 1.0440127e-08 -521.24725 0 Loop time of 1.09395 on 1 procs for 829 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 = -521.244015796 -521.247247066 -521.247247066 Force two-norm initial, final = 0.483634 1.1561e-11 Force max component initial, final = 0.321993 7.80204e-12 Final line search alpha, max atom move = 1 7.80204e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.912 | 0.912 | 0.912 | 0.0 | 83.37 Neigh | 0.051606 | 0.051606 | 0.051606 | 0.0 | 4.72 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 2.96 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.09682 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1415827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415827 -521.22674 -521.22674 176.62443 -119.87433 -67.975718 717.72335 -521.22674 0 1415900 -521.23132 -521.23132 -3.8801903 -3.5078567 -3.2326055 -4.9001088 -521.23132 0 1416000 -521.23136 -521.23136 -1.0231525 -1.1198248 -1.0977629 -0.85186997 -521.23136 0 1416100 -521.23136 -521.23136 0.66193793 1.6860765 -0.39575482 0.69549213 -521.23136 0 1416200 -521.23136 -521.23136 -0.1912705 0.41056507 2.2223116 -3.2066882 -521.23136 0 1416300 -521.23136 -521.23136 0.59754425 0.14057965 1.0081569 0.64389615 -521.23136 0 1416400 -521.23136 -521.23136 0.11768405 0.27783261 0.087404221 -0.012184682 -521.23136 0 1416500 -521.23136 -521.23136 0.12464801 0.099432628 -0.042028301 0.31653971 -521.23136 0 1416600 -521.23136 -521.23136 -0.0034299719 -0.0025378782 0.013486361 -0.021238399 -521.23136 0 1416677 -521.23136 -521.23136 0.0027401343 -0.00084816878 -0.0096395893 0.018708161 -521.23136 0 Loop time of 1.10036 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.226739571 -521.231357991 -521.231357991 Force two-norm initial, final = 0.612708 2.13977e-05 Force max component initial, final = 0.536515 1.39832e-05 Final line search alpha, max atom move = 1 1.39832e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92739 | 0.92739 | 0.92739 | 0.0 | 84.28 Neigh | 0.040995 | 0.040995 | 0.040995 | 0.0 | 3.73 Comm | 0.032026 | 0.032026 | 0.032026 | 0.0 | 2.91 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.09 Other | | 0.09882 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1416677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416677 -521.20699 -521.20699 360.35282 216.38849 -68.717563 933.38755 -521.20699 0 1416700 -521.21211 -521.21211 -420.91763 -446.17765 -255.80834 -560.76689 -521.21211 0 1416800 -521.21256 -521.21256 5.4491326 3.2565309 9.306801 3.7840659 -521.21256 0 1416900 -521.21256 -521.21256 -1.8129005 -1.8597904 -1.6275682 -1.9513428 -521.21256 0 1417000 -521.21256 -521.21256 -0.39859158 0.19573194 -0.6726272 -0.71887949 -521.21256 0 1417100 -521.21256 -521.21256 -0.088695003 -0.12703533 -0.019979382 -0.1190703 -521.21256 0 1417200 -521.21256 -521.21256 0.055438493 0.10436258 0.015497954 0.046454946 -521.21256 0 1417300 -521.21256 -521.21256 0.0022728743 0.0031340759 0.0060287545 -0.0023442076 -521.21256 0 1417400 -521.21256 -521.21256 -0.00010020763 -6.6667133e-05 -0.00011796889 -0.00011598687 -521.21256 0 1417500 -521.21256 -521.21256 1.9092225e-09 -7.011206e-09 8.3452755e-09 4.393598e-09 -521.21256 0 1417560 -521.21256 -521.21256 -1.3139425e-08 -2.4392811e-08 9.9204244e-09 -2.4945887e-08 -521.21256 0 Loop time of 1.16463 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.206990586 -521.212559129 -521.212559129 Force two-norm initial, final = 0.779655 2.82211e-11 Force max component initial, final = 0.697887 1.86505e-11 Final line search alpha, max atom move = 1 1.86505e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96984 | 0.96984 | 0.96984 | 0.0 | 83.27 Neigh | 0.056173 | 0.056173 | 0.056173 | 0.0 | 4.82 Comm | 0.034286 | 0.034286 | 0.034286 | 0.0 | 2.94 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.08 Other | | 0.1031 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 100 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 : 1417560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417560 -521.18397 -521.18397 386.63372 292.59362 -97.951734 965.25927 -521.18397 0 1417600 -521.1891 -521.1891 -281.01178 -368.82668 -386.81453 -87.394133 -521.1891 0 1417700 -521.18929 -521.18929 3.1112888 2.8469382 9.4441884 -2.9572602 -521.18929 0 1417800 -521.18929 -521.18929 1.5564285 1.513074 3.7418369 -0.58562551 -521.18929 0 1417900 -521.18929 -521.18929 0.0048067678 0.0041529124 0.010199927 6.7463575e-05 -521.18929 0 1418000 -521.18929 -521.18929 3.4576696e-05 3.3714293e-05 3.4454562e-05 3.5561235e-05 -521.18929 0 1418001 -521.18929 -521.18929 -4.0816094e-08 -9.7719371e-07 -1.4348482e-06 2.2895937e-06 -521.18929 0 Loop time of 0.598126 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 = -521.183965081 -521.189294381 -521.189294381 Force two-norm initial, final = 0.814525 2.45556e-09 Force max component initial, final = 0.72192 1.7123e-09 Final line search alpha, max atom move = 1 1.7123e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49647 | 0.49647 | 0.49647 | 0.0 | 83.00 Neigh | 0.030468 | 0.030468 | 0.030468 | 0.0 | 5.09 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 2.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.05285 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418001 -521.15668 -521.15668 247.76949 90.941977 -156.42902 808.79551 -521.15668 0 1418100 -521.16076 -521.16076 -6.6570947 -9.7517529 -7.6249939 -2.5945372 -521.16076 0 1418200 -521.16076 -521.16076 18.237982 18.121018 14.799133 21.793797 -521.16076 0 1418300 -521.16076 -521.16076 0.076333053 0.11660935 0.086556103 0.025833705 -521.16076 0 1418400 -521.16076 -521.16076 0.1141312 0.10689643 0.1029874 0.13250976 -521.16076 0 1418500 -521.16076 -521.16076 0.0022820517 0.0043933828 0.0035878738 -0.0011351015 -521.16076 0 1418600 -521.16076 -521.16076 2.83168e-05 3.1576747e-05 2.4754185e-05 2.8619468e-05 -521.16076 0 1418700 -521.16076 -521.16076 9.1295366e-08 7.5207865e-08 6.4602502e-08 1.3407573e-07 -521.16076 0 1418800 -521.16076 -521.16076 -5.1223511e-09 4.5829545e-09 -1.2742698e-08 -7.2073093e-09 -521.16076 0 1418822 -521.16076 -521.16076 -2.7718786e-09 -2.3145588e-09 6.0775694e-10 -6.6088338e-09 -521.16076 0 Loop time of 1.07929 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 = -521.156682786 -521.160762721 -521.160762721 Force two-norm initial, final = 0.674833 6.10924e-12 Force max component initial, final = 0.605067 4.9438e-12 Final line search alpha, max atom move = 1 4.9438e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90866 | 0.90866 | 0.90866 | 0.0 | 84.19 Neigh | 0.041657 | 0.041657 | 0.041657 | 0.0 | 3.86 Comm | 0.03124 | 0.03124 | 0.03124 | 0.0 | 2.89 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.09659 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1418822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418822 -521.12481 -521.12481 6.1466555 -268.00848 -236.36591 522.81436 -521.12481 0 1418900 -521.12734 -521.12734 0.33974248 0.94059373 -0.4152992 0.49393289 -521.12734 0 1419000 -521.12735 -521.12735 0.54217269 0.04215152 0.48510092 1.0992656 -521.12735 0 1419100 -521.12735 -521.12735 0.15501701 -0.45178685 0.34814006 0.56869782 -521.12735 0 1419200 -521.12735 -521.12735 0.02510141 0.074792324 -0.076709626 0.077221531 -521.12735 0 1419300 -521.12735 -521.12735 -0.0015039197 0.028245895 0.00020222641 -0.032959881 -521.12735 0 1419400 -521.12735 -521.12735 0.065670214 0.080112289 0.061406524 0.055491828 -521.12735 0 1419500 -521.12735 -521.12735 -0.0040389521 -0.012118804 -0.0015843718 0.0015863191 -521.12735 0 1419600 -521.12735 -521.12735 -0.0028502002 -0.0016594797 -0.0030389924 -0.0038521286 -521.12735 0 1419700 -521.12735 -521.12735 -9.8514197e-07 -1.0854998e-06 -1.3117633e-06 -5.5816282e-07 -521.12735 0 1419718 -521.12735 -521.12735 1.8352432e-08 -5.980092e-09 6.6719179e-08 -5.6817901e-09 -521.12735 0 Loop time of 1.12122 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.124807009 -521.127346367 -521.127346367 Force two-norm initial, final = 0.521894 1.26676e-10 Force max component initial, final = 0.391207 4.99307e-11 Final line search alpha, max atom move = 1 4.99307e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97793 | 0.97793 | 0.97793 | 0.0 | 87.22 Neigh | 0.0074818 | 0.0074818 | 0.0074818 | 0.0 | 0.67 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 2.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.09 Other | | 0.1035 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1419718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419718 -521.08964 -521.08964 -248.90455 -630.62989 -321.20589 205.12213 -521.08964 0 1419800 -521.09097 -521.09097 -3.7778728 -9.8540891 -3.8469373 2.3674081 -521.09097 0 1419900 -521.09098 -521.09098 0.91254299 0.14900895 0.33376904 2.254851 -521.09098 0 1420000 -521.09098 -521.09098 0.59016688 0.17656627 0.46250472 1.1314297 -521.09098 0 1420100 -521.09098 -521.09098 -1.3414008 -0.93802899 -1.6764053 -1.4097681 -521.09098 0 1420200 -521.09098 -521.09098 -0.49154516 -0.58505098 -0.72511979 -0.16446472 -521.09098 0 1420300 -521.09098 -521.09098 -0.19685302 -0.35809003 0.045492828 -0.27796187 -521.09098 0 1420400 -521.09098 -521.09098 -0.22078041 -0.27725064 -0.21661215 -0.16847844 -521.09098 0 1420500 -521.09098 -521.09098 -0.35021587 -0.38603556 -0.3807797 -0.28383236 -521.09098 0 1420600 -521.09098 -521.09098 -0.14218098 -0.3792441 0.16304188 -0.21034073 -521.09098 0 1420700 -521.09098 -521.09098 -0.030664982 -0.026193635 -0.03513153 -0.03066978 -521.09098 0 1420800 -521.09098 -521.09098 0.00030537535 0.00070678415 -0.0017542821 0.001963624 -521.09098 0 1420900 -521.09098 -521.09098 4.8852246e-09 7.2401081e-08 -4.437891e-08 -1.3366497e-08 -521.09098 0 1421000 -521.09098 -521.09098 -3.6477712e-08 -5.7056836e-08 -2.8176047e-08 -2.4200254e-08 -521.09098 0 1421003 -521.09098 -521.09098 2.5609411e-08 9.3152112e-08 -1.8831352e-08 2.5074735e-09 -521.09098 0 Loop time of 1.68657 on 1 procs for 1285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.08964275 -521.090975548 -521.090975548 Force two-norm initial, final = 0.576378 7.76483e-11 Force max component initial, final = 0.471939 6.9723e-11 Final line search alpha, max atom move = 1 6.9723e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 84.84 Neigh | 0.051795 | 0.051795 | 0.051795 | 0.0 | 3.07 Comm | 0.048655 | 0.048655 | 0.048655 | 0.0 | 2.88 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.09 Other | | 0.1535 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1421003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421003 -521.05405 -521.05405 -412.46754 -824.94629 -380.59197 -31.864359 -521.05405 0 1421100 -521.05471 -521.05471 0.33463192 0.92427888 0.56462591 -0.48500903 -521.05471 0 1421200 -521.05471 -521.05471 -0.43429806 -0.50816844 -0.22922455 -0.56550121 -521.05471 0 1421300 -521.05471 -521.05471 -0.02113546 -0.024750045 0.0036884498 -0.042344787 -521.05471 0 1421400 -521.05471 -521.05471 -0.009464361 -0.011963019 -0.0060260518 -0.010404012 -521.05471 0 1421494 -521.05471 -521.05471 1.8727006e-06 1.8134312e-05 -8.3099066e-05 7.0582856e-05 -521.05471 0 Loop time of 0.645713 on 1 procs for 491 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 = -521.054050174 -521.054714921 -521.054714921 Force two-norm initial, final = 0.691681 8.44772e-08 Force max component initial, final = 0.617372 6.21864e-08 Final line search alpha, max atom move = 1 6.21864e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55259 | 0.55259 | 0.55259 | 0.0 | 85.58 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.25 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05945 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 : 1421494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421494 -521.02145 -521.02145 -430.46058 -777.03758 -397.37666 -116.96749 -521.02145 0 1421500 -521.02178 -521.02178 22.956245 -31.123942 30.684236 69.308441 -521.02178 0 1421600 -521.0218 -521.0218 0.051851103 0.16466542 -0.39749132 0.38837921 -521.0218 0 1421632 -521.0218 -521.0218 0.068535797 -0.010600744 0.14189655 0.074311585 -521.0218 0 Loop time of 0.174923 on 1 procs for 138 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 = -521.021445008 -521.021796266 -521.021796266 Force two-norm initial, final = 0.665448 0.000143228 Force max component initial, final = 0.581491 0.000106181 Final line search alpha, max atom move = 1 0.000106181 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14866 | 0.14866 | 0.14866 | 0.0 | 84.98 Neigh | 0.005594 | 0.005594 | 0.005594 | 0.0 | 3.20 Comm | 0.0049942 | 0.0049942 | 0.0049942 | 0.0 | 2.86 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.07 Other | | 0.0155 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1421632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421632 -520.99506 -520.99506 -313.76745 -525.69903 -370.6672 -44.936106 -520.99506 0 1421700 -520.99525 -520.99525 -0.053625567 -0.78437946 0.3170834 0.30641935 -520.99525 0 1421800 -520.99525 -520.99525 -2.4739338 -2.2040626 -2.6891282 -2.5286105 -520.99525 0 1421900 -520.99525 -520.99525 0.032297559 0.025310109 0.03031029 0.041272278 -520.99525 0 1422000 -520.99525 -520.99525 0.00014538491 -0.0010839182 -0.00030216439 0.0018222374 -520.99525 0 1422100 -520.99525 -520.99525 5.5861071e-05 -0.00014106653 -8.3440334e-05 0.00039209008 -520.99525 0 1422200 -520.99525 -520.99525 -5.0729787e-06 -5.7251868e-06 -5.6081739e-06 -3.8855755e-06 -520.99525 0 1422300 -520.99525 -520.99525 -2.2007444e-07 2.7762326e-06 8.0986738e-07 -4.2463233e-06 -520.99525 0 1422400 -520.99525 -520.99525 -7.2084333e-09 -1.9098607e-09 -5.8080291e-09 -1.390741e-08 -520.99525 0 1422415 -520.99525 -520.99525 2.0293392e-08 2.8139498e-08 5.0596625e-08 -1.7855948e-08 -520.99525 0 Loop time of 1.00001 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.995056496 -520.995252886 -520.995252886 Force two-norm initial, final = 0.487182 4.60989e-11 Force max component initial, final = 0.393375 3.78606e-11 Final line search alpha, max atom move = 1 3.78606e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86168 | 0.86168 | 0.86168 | 0.0 | 86.17 Neigh | 0.017892 | 0.017892 | 0.017892 | 0.0 | 1.79 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.09111 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1422415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422415 -520.97761 -520.97761 -109.79508 -149.47223 -303.88073 123.96771 -520.97761 0 1422500 -520.97775 -520.97775 -5.0165005 -8.7130286 -9.764903 3.4284302 -520.97775 0 1422600 -520.97776 -520.97776 -0.77972526 -1.6065211 0.40877514 -1.1414298 -520.97776 0 1422700 -520.97776 -520.97776 0.00019219131 0.0021776906 0.00183098 -0.0034320967 -520.97776 0 1422800 -520.97776 -520.97776 1.8548067e-06 1.8627039e-06 1.9965668e-06 1.7051495e-06 -520.97776 0 1422900 -520.97776 -520.97776 1.9081631e-07 1.144289e-07 2.1946409e-07 2.3855594e-07 -520.97776 0 1422907 -520.97776 -520.97776 3.4499759e-08 -9.5250436e-08 1.6152886e-07 3.7220852e-08 -520.97776 0 Loop time of 0.648131 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.977613107 -520.977759013 -520.977759013 Force two-norm initial, final = 0.273888 1.43572e-10 Force max component initial, final = 0.22738 1.20875e-10 Final line search alpha, max atom move = 1 1.20875e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 83.35 Neigh | 0.030417 | 0.030417 | 0.030417 | 0.0 | 4.69 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.09 Other | | 0.05762 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1422907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422907 -520.97104 -520.97104 93.921415 235.52978 -212.73189 258.96636 -520.97104 0 1423000 -520.97118 -520.97118 -2.6149629 -1.6448298 -0.52707196 -5.6729868 -520.97118 0 1423100 -520.97118 -520.97118 -1.2558023 -0.82512656 -1.3832175 -1.5590628 -520.97118 0 1423200 -520.97118 -520.97118 -0.00029080312 -0.0014959049 0.0014713858 -0.00084789026 -520.97118 0 1423300 -520.97118 -520.97118 2.3799306e-06 2.2716038e-06 2.9406027e-06 1.9275851e-06 -520.97118 0 1423366 -520.97118 -520.97118 4.1653481e-08 6.5229158e-08 -2.9011021e-08 8.8742305e-08 -520.97118 0 Loop time of 0.566669 on 1 procs for 459 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 = -520.97104175 -520.971176779 -520.971176779 Force two-norm initial, final = 0.308017 8.70016e-11 Force max component initial, final = 0.193775 6.64009e-11 Final line search alpha, max atom move = 1 6.64009e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48388 | 0.48388 | 0.48388 | 0.0 | 85.39 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 2.65 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 2.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.05095 | | | 8.99 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: 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 = 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 : 1423366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423366 -520.97629 -520.97629 211.02855 519.01058 -119.35678 233.43186 -520.97629 0 1423400 -520.97637 -520.97637 -4.359058 -4.018053 -5.8112765 -3.2478445 -520.97637 0 1423500 -520.97638 -520.97638 -0.20487684 3.1311562 -4.4506706 0.70488383 -520.97638 0 1423567 -520.97638 -520.97638 -0.028696217 -0.046106913 -0.016866093 -0.023115644 -520.97638 0 Loop time of 0.278954 on 1 procs for 201 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 = -520.976289459 -520.976376704 -520.976376704 Force two-norm initial, final = 0.435634 5.5383e-05 Force max component initial, final = 0.388382 3.45003e-05 Final line search alpha, max atom move = 1 3.45003e-05 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22181 | 0.22181 | 0.22181 | 0.0 | 79.51 Neigh | 0.024408 | 0.024408 | 0.024408 | 0.0 | 8.75 Comm | 0.0087216 | 0.0087216 | 0.0087216 | 0.0 | 3.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.09 Other | | 0.02374 | | | 8.51 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: 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 = 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 : 1423567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423567 -520.99339 -520.99339 222.29879 668.14049 -39.051995 37.807865 -520.99339 0 1423600 -520.99351 -520.99351 3.4010558 -7.701567 18.401867 -0.49713235 -520.99351 0 1423700 -520.99352 -520.99352 -0.3981627 1.9750454 2.4711729 -5.6407064 -520.99352 0 1423800 -520.99352 -520.99352 1.8048586e-05 0.00072720307 0.0005290522 -0.0012021095 -520.99352 0 1423900 -520.99352 -520.99352 7.4596955e-08 -1.4571306e-06 -1.0082581e-06 2.6891796e-06 -520.99352 0 1423978 -520.99352 -520.99352 -1.3053196e-08 -1.1130539e-08 -1.6797263e-08 -1.1231786e-08 -520.99352 0 Loop time of 0.52195 on 1 procs for 411 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 = -520.993394562 -520.993516704 -520.993516704 Force two-norm initial, final = 0.503381 2.2084e-11 Force max component initial, final = 0.500015 1.2572e-11 Final line search alpha, max atom move = 1 1.2572e-11 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44729 | 0.44729 | 0.44729 | 0.0 | 85.70 Neigh | 0.011679 | 0.011679 | 0.011679 | 0.0 | 2.24 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04756 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1423978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423978 -521.02191 -521.02191 168.68382 716.18044 19.529677 -229.65866 -521.02191 0 1424000 -521.02229 -521.02229 25.609638 19.327393 25.167347 32.334173 -521.02229 0 1424100 -521.02233 -521.02233 -0.7160248 -0.71449062 -0.44326664 -0.99031713 -521.02233 0 1424200 -521.02233 -521.02233 0.028578238 -0.17603902 -0.12637437 0.3881481 -521.02233 0 1424300 -521.02233 -521.02233 0.0093000762 0.012394877 0.013942558 0.0015627932 -521.02233 0 1424400 -521.02233 -521.02233 0.00056565184 0.00066432068 0.00050119313 0.0005314417 -521.02233 0 1424500 -521.02233 -521.02233 1.0532439e-06 1.480127e-06 6.4082633e-07 1.0387784e-06 -521.02233 0 1424600 -521.02233 -521.02233 -3.5752905e-08 8.9635291e-09 -6.1152193e-08 -5.5070051e-08 -521.02233 0 1424613 -521.02233 -521.02233 -6.1690651e-09 3.4169512e-09 -2.3680589e-08 1.7564422e-09 -521.02233 0 Loop time of 0.816446 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.021908052 -521.022329882 -521.022329882 Force two-norm initial, final = 0.568482 1.83734e-11 Force max component initial, final = 0.535987 1.77232e-11 Final line search alpha, max atom move = 1 1.77232e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69754 | 0.69754 | 0.69754 | 0.0 | 85.44 Neigh | 0.019312 | 0.019312 | 0.019312 | 0.0 | 2.37 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.88 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.07518 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1424613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424613 -521.06119 -521.06119 100.95489 712.15355 58.743948 -468.03284 -521.06119 0 1424700 -521.06215 -521.06215 -19.317779 -40.596941 -0.69273856 -16.663658 -521.06215 0 1424800 -521.06216 -521.06216 1.5893595 1.1583667 1.5299022 2.0798097 -521.06216 0 1424900 -521.06216 -521.06216 -0.020679075 0.0077255351 0.00075656641 -0.070519326 -521.06216 0 1425000 -521.06216 -521.06216 2.9120029e-06 2.6761803e-05 0.00017337704 -0.00019140283 -521.06216 0 1425100 -521.06216 -521.06216 1.6142466e-08 -2.9477189e-09 1.5059722e-08 3.6315395e-08 -521.06216 0 1425200 -521.06216 -521.06216 3.7881301e-08 3.7596652e-08 5.9098719e-08 1.6948532e-08 -521.06216 0 Loop time of 0.793904 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.061187986 -521.062160874 -521.062160874 Force two-norm initial, final = 0.650047 5.43858e-11 Force max component initial, final = 0.532966 4.42277e-11 Final line search alpha, max atom move = 1 4.42277e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64959 | 0.64959 | 0.64959 | 0.0 | 81.82 Neigh | 0.048718 | 0.048718 | 0.048718 | 0.0 | 6.14 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 3.05 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.09 Other | | 0.07056 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1425200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425200 -521.11 -521.11 23.275626 644.06661 76.887062 -651.12679 -521.11 0 1425300 -521.11165 -521.11165 19.484585 80.318245 -8.2405256 -13.623963 -521.11165 0 1425400 -521.11169 -521.11169 -1.6540738 -3.287028 -3.7151964 2.0400031 -521.11169 0 1425500 -521.11169 -521.11169 0.30131544 0.081068016 0.33707793 0.48580037 -521.11169 0 1425600 -521.11169 -521.11169 -0.0043627371 0.027088801 -0.0019686525 -0.03820836 -521.11169 0 1425700 -521.11169 -521.11169 -3.9719872e-05 -3.4911331e-05 -2.9573579e-05 -5.4674706e-05 -521.11169 0 1425800 -521.11169 -521.11169 -1.0226069e-08 -3.4352296e-08 1.2143103e-08 -8.4690137e-09 -521.11169 0 1425842 -521.11169 -521.11169 2.8584652e-09 8.1351461e-09 -8.8701867e-09 9.3104362e-09 -521.11169 0 Loop time of 0.852507 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.109997466 -521.111688525 -521.111688525 Force two-norm initial, final = 0.705636 1.9966e-11 Force max component initial, final = 0.487266 6.96861e-12 Final line search alpha, max atom move = 1 6.96861e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70378 | 0.70378 | 0.70378 | 0.0 | 82.55 Neigh | 0.045028 | 0.045028 | 0.045028 | 0.0 | 5.28 Comm | 0.025824 | 0.025824 | 0.025824 | 0.0 | 3.03 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.09 Other | | 0.07695 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1425842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425842 -521.16578 -521.16578 -99.18889 454.10152 62.312142 -813.98034 -521.16578 0 1425900 -521.16837 -521.16837 -26.208815 -41.097645 -23.871569 -13.65723 -521.16837 0 1426000 -521.16841 -521.16841 -4.1772939 -4.3363895 -1.9615712 -6.233921 -521.16841 0 1426100 -521.16841 -521.16841 -0.021103063 -0.012574868 -0.025029739 -0.025704584 -521.16841 0 1426200 -521.16841 -521.16841 -0.010508022 -0.011232178 -0.010995624 -0.0092962637 -521.16841 0 1426300 -521.16841 -521.16841 -1.3426113e-08 -3.0031212e-07 5.6553761e-07 -3.0550383e-07 -521.16841 0 1426337 -521.16841 -521.16841 -5.878143e-08 -5.4325506e-08 -5.673932e-08 -6.5279463e-08 -521.16841 0 Loop time of 0.66188 on 1 procs for 495 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 = -521.165779578 -521.168408402 -521.168408402 Force two-norm initial, final = 0.727107 7.71458e-11 Force max component initial, final = 0.609079 4.88544e-11 Final line search alpha, max atom move = 1 4.88544e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 79.22 Neigh | 0.059508 | 0.059508 | 0.059508 | 0.0 | 8.99 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 3.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05652 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1426337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426337 -521.22489 -521.22489 -272.22922 157.11028 17.176311 -990.97426 -521.22489 0 1426400 -521.22871 -521.22871 27.979535 70.812554 96.482625 -83.356573 -521.22871 0 1426500 -521.22875 -521.22875 -13.730035 -19.78025 -17.77009 -3.6397636 -521.22875 0 1426600 -521.22876 -521.22876 -1.1551268 -1.6852855 -0.12739975 -1.6526951 -521.22876 0 1426700 -521.22876 -521.22876 0.75469354 0.68392695 0.99342434 0.58672933 -521.22876 0 1426800 -521.22876 -521.22876 0.00096454207 0.027572614 -0.013056211 -0.011622776 -521.22876 0 1426900 -521.22876 -521.22876 3.1386921e-05 2.969809e-05 2.9670712e-05 3.479196e-05 -521.22876 0 1426969 -521.22876 -521.22876 4.8969868e-08 7.6460616e-07 -1.6044664e-06 9.8676983e-07 -521.22876 0 Loop time of 0.840565 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.224894307 -521.228757791 -521.228757791 Force two-norm initial, final = 0.789481 1.52611e-09 Force max component initial, final = 0.741414 1.20015e-09 Final line search alpha, max atom move = 1 1.20015e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67099 | 0.67099 | 0.67099 | 0.0 | 79.83 Neigh | 0.069343 | 0.069343 | 0.069343 | 0.0 | 8.25 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Other | | 0.073 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1426969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426969 -521.28385 -521.28385 -454.26263 -142.13091 -41.839682 -1178.8173 -521.28385 0 1427000 -521.28874 -521.28874 45.806295 39.096093 23.63927 74.683522 -521.28874 0 1427100 -521.28913 -521.28913 7.0448042 -1.400226 14.615021 7.9196176 -521.28913 0 1427200 -521.28913 -521.28913 0.76301872 1.2116289 0.77163264 0.30579458 -521.28913 0 1427300 -521.28913 -521.28913 -0.15832634 -0.25722865 -0.23322571 0.015475335 -521.28913 0 1427397 -521.28913 -521.28913 0.14090857 0.23266755 0.10876886 0.081289302 -521.28913 0 Loop time of 0.602467 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.283846256 -521.28913301 -521.28913301 Force two-norm initial, final = 0.932919 0.00029412 Force max component initial, final = 0.881778 0.000173986 Final line search alpha, max atom move = 1 0.000173986 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46453 | 0.46453 | 0.46453 | 0.0 | 77.10 Neigh | 0.067094 | 0.067094 | 0.067094 | 0.0 | 11.14 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 3.26 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.08 Other | | 0.05061 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 117 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 : 1427397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427397 -521.34015 -521.34015 -593.37185 -330.80162 -102.80103 -1346.5129 -521.34015 0 1427400 -521.34046 -521.34046 655.34561 462.46465 319.34503 1184.2272 -521.34046 0 1427500 -521.34671 -521.34671 76.372028 -43.471966 181.08213 91.505916 -521.34671 0 1427600 -521.34673 -521.34673 -2.7064264 -3.8643031 -1.1913377 -3.0636382 -521.34673 0 1427700 -521.34673 -521.34673 -1.6993893 -1.3849963 -1.8288845 -1.8842872 -521.34673 0 1427800 -521.34673 -521.34673 0.19247495 0.22705604 0.23689734 0.11347147 -521.34673 0 1427900 -521.34673 -521.34673 -0.062779272 -0.088671801 -0.056439701 -0.043226315 -521.34673 0 1428000 -521.34673 -521.34673 -0.032034949 -0.0085676381 -0.065165398 -0.022371812 -521.34673 0 1428100 -521.34673 -521.34673 -0.0083049095 -0.025972409 0.019812261 -0.018754581 -521.34673 0 1428200 -521.34673 -521.34673 -1.0165037e-07 -9.7210243e-07 -7.0983984e-07 1.3769912e-06 -521.34673 0 1428300 -521.34673 -521.34673 -3.6207012e-08 -1.8090118e-07 8.7198935e-08 -1.4918795e-08 -521.34673 0 1428334 -521.34673 -521.34673 -1.6711861e-09 -1.0886932e-09 -2.2690572e-09 -1.6558077e-09 -521.34673 0 Loop time of 1.19519 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 = -521.340151547 -521.346727536 -521.346727536 Force two-norm initial, final = 1.08558 3.52334e-12 Force max component initial, final = 1.00696 1.69627e-12 Final line search alpha, max atom move = 1 1.69627e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 84.68 Neigh | 0.036558 | 0.036558 | 0.036558 | 0.0 | 3.06 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 2.94 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.09 Other | | 0.11 | | | 9.21 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 = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428334 -521.39262 -521.39262 -643.50684 -319.15448 -151.55321 -1459.8128 -521.39262 0 1428400 -521.39976 -521.39976 52.887042 61.39738 64.96721 32.296537 -521.39976 0 1428500 -521.39992 -521.39992 64.100429 41.9621 104.05936 46.279825 -521.39992 0 1428600 -521.39992 -521.39992 1.1102178 2.1538206 -0.042970583 1.2198034 -521.39992 0 1428700 -521.39992 -521.39992 -1.2976382 -1.2796321 -0.96686584 -1.6464166 -521.39992 0 1428800 -521.39992 -521.39992 0.023988089 -0.9073247 0.64253358 0.33675539 -521.39992 0 1428861 -521.39992 -521.39992 0.19351375 0.20191931 0.19577465 0.1828473 -521.39992 0 Loop time of 0.724953 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.392622583 -521.399922172 -521.399922172 Force two-norm initial, final = 1.16834 0.000266299 Force max component initial, final = 1.09136 0.000150898 Final line search alpha, max atom move = 1 0.000150898 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57154 | 0.57154 | 0.57154 | 0.0 | 78.84 Neigh | 0.067644 | 0.067644 | 0.067644 | 0.0 | 9.33 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 3.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.06198 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1428861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428861 -521.44156 -521.44156 -663.0569 -233.64845 -185.41487 -1570.1074 -521.44156 0 1428900 -521.44854 -521.44854 -65.820991 -115.52334 -14.381791 -67.55784 -521.44854 0 1429000 -521.44922 -521.44922 -16.064419 -18.051795 -17.680422 -12.461041 -521.44922 0 1429100 -521.44922 -521.44922 2.4135256 -1.1000682 2.5563571 5.7842878 -521.44922 0 1429200 -521.44922 -521.44922 1.9975854 3.809964 -0.036474224 2.2192663 -521.44922 0 1429300 -521.44922 -521.44922 0.15849329 -0.79340912 0.74573397 0.52315503 -521.44922 0 1429400 -521.44922 -521.44922 0.10410527 0.13862511 0.060401951 0.11328876 -521.44922 0 1429500 -521.44922 -521.44922 0.31831536 0.33814204 0.30340605 0.31339798 -521.44922 0 1429513 -521.44922 -521.44922 -0.20776219 0.067008881 -0.63692144 -0.053374021 -521.44922 0 Loop time of 0.870268 on 1 procs for 652 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 = -521.441563543 -521.449224419 -521.449224419 Force two-norm initial, final = 1.23641 0.000566397 Force max component initial, final = 1.17343 0.000475816 Final line search alpha, max atom move = 1 0.000475816 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70248 | 0.70248 | 0.70248 | 0.0 | 80.72 Neigh | 0.063691 | 0.063691 | 0.063691 | 0.0 | 7.32 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.10 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.0762 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429513 -521.4903 -521.4903 -822.99006 -468.93699 -216.0735 -1783.9597 -521.4903 0 1429600 -521.49849 -521.49849 -68.700375 -134.67221 2.8635778 -74.292491 -521.49849 0 1429700 -521.49875 -521.49875 -13.069657 -33.878664 -4.771319 -0.55898795 -521.49875 0 1429800 -521.49876 -521.49876 -1.3801957 -1.7287601 -1.343625 -1.068202 -521.49876 0 1429900 -521.49877 -521.49877 -2.4696959 -2.9089698 -2.6635978 -1.8365201 -521.49877 0 1430000 -521.49877 -521.49877 -0.63009441 -0.04829218 -0.99264407 -0.84934698 -521.49877 0 1430100 -521.49877 -521.49877 -0.42173935 -0.15027849 -1.2894016 0.17446199 -521.49877 0 1430200 -521.49877 -521.49877 -0.19113915 -0.23812271 -0.11854404 -0.21675069 -521.49877 0 1430300 -521.49877 -521.49877 0.023425792 -0.09658051 0.23924248 -0.072384594 -521.49877 0 1430400 -521.49877 -521.49877 0.012595778 -0.0068681094 0.017469019 0.027186423 -521.49877 0 1430500 -521.49877 -521.49877 0.00069034415 0.00069701948 0.00072158558 0.00065242738 -521.49877 0 1430600 -521.49877 -521.49877 8.6502232e-06 4.0131243e-05 -8.582148e-06 -5.5984253e-06 -521.49877 0 1430700 -521.49877 -521.49877 3.9522654e-09 3.8483848e-09 3.9598936e-09 4.0485179e-09 -521.49877 0 1430708 -521.49877 -521.49877 -7.496737e-10 1.0723086e-08 -3.7897203e-09 -9.1823863e-09 -521.49877 0 Loop time of 1.56528 on 1 procs for 1195 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 = -521.490301748 -521.49876744 -521.49876744 Force two-norm initial, final = 1.42367 1.66653e-11 Force max component initial, final = 1.3328 8.0078e-12 Final line search alpha, max atom move = 1 8.0078e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2793 | 1.2793 | 1.2793 | 0.0 | 81.73 Neigh | 0.095823 | 0.095823 | 0.095823 | 0.0 | 6.12 Comm | 0.048186 | 0.048186 | 0.048186 | 0.0 | 3.08 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.09 Other | | 0.1403 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 164 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 : 1430708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430708 -521.54607 -521.54607 -1131.7773 -1139.9529 -233.30947 -2022.0694 -521.54607 0 1430800 -521.5553 -521.5553 -7.3332765 -5.3307652 -8.7088969 -7.9601673 -521.5553 0 1430900 -521.55533 -521.55533 -0.20635511 -1.0997686 0.013706369 0.46699687 -521.55533 0 1431000 -521.55533 -521.55533 0.028127146 0.039358581 0.17376976 -0.12874691 -521.55533 0 1431100 -521.55533 -521.55533 -0.003565292 -0.037901225 0.0070180467 0.020187302 -521.55533 0 1431153 -521.55533 -521.55533 3.3158953e-07 1.7537056e-05 -3.0786484e-05 1.4244196e-05 -521.55533 0 Loop time of 0.633063 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 = -521.546072178 -521.55533485 -521.55533485 Force two-norm initial, final = 1.77174 3.13713e-08 Force max component initial, final = 1.51007 2.29745e-08 Final line search alpha, max atom move = 1 2.29745e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5011 | 0.5011 | 0.5011 | 0.0 | 79.15 Neigh | 0.056225 | 0.056225 | 0.056225 | 0.0 | 8.88 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 3.16 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.05506 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1431153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431153 -521.61185 -521.61185 -1238.7226 -1614.5925 -189.17641 -1912.399 -521.61185 0 1431200 -521.61896 -521.61896 -41.333763 -42.934142 -27.388049 -53.679098 -521.61896 0 1431300 -521.61916 -521.61916 -2.3184524 -3.9009435 -1.9166394 -1.1377742 -521.61916 0 1431400 -521.61916 -521.61916 -0.079371518 0.057736407 0.061232061 -0.35708302 -521.61916 0 1431500 -521.61916 -521.61916 -0.11077943 -0.062625227 -0.14677708 -0.122936 -521.61916 0 1431600 -521.61916 -521.61916 0.0038670259 0.0040660002 0.0039071797 0.0036278979 -521.61916 0 1431700 -521.61916 -521.61916 -6.4392765e-06 -2.2355259e-06 -1.1392796e-05 -5.6895074e-06 -521.61916 0 1431793 -521.61916 -521.61916 3.7527648e-08 7.9500451e-08 1.5589434e-08 1.7493058e-08 -521.61916 0 Loop time of 0.846209 on 1 procs for 640 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 = -521.611853535 -521.619161327 -521.619161327 Force two-norm initial, final = 1.89566 6.89914e-11 Force max component initial, final = 1.42746 5.93298e-11 Final line search alpha, max atom move = 1 5.93298e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69164 | 0.69164 | 0.69164 | 0.0 | 81.73 Neigh | 0.052686 | 0.052686 | 0.052686 | 0.0 | 6.23 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 3.06 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.07514 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1431793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431793 -521.67242 -521.67242 -828.52564 -1228.9995 -41.298093 -1215.2793 -521.67242 0 1431800 -521.67423 -521.67423 -109.01617 -93.722089 -128.7265 -104.59991 -521.67423 0 1431900 -521.67526 -521.67526 -27.578063 -35.964311 -51.129639 4.3597625 -521.67526 0 1432000 -521.67528 -521.67528 0.40648791 -0.14510733 0.10794519 1.2566259 -521.67528 0 1432100 -521.67528 -521.67528 0.073695666 0.082190267 0.011824855 0.12707188 -521.67528 0 1432200 -521.67528 -521.67528 2.4131791e-05 0.00098328264 -0.00075110205 -0.00015978522 -521.67528 0 1432300 -521.67528 -521.67528 -1.2416446e-07 -3.0545944e-06 -1.1249602e-06 3.8070612e-06 -521.67528 0 1432367 -521.67528 -521.67528 -2.347399e-08 8.0433196e-09 1.0481518e-08 -8.8946807e-08 -521.67528 0 Loop time of 0.758602 on 1 procs for 574 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 = -521.672422925 -521.675278989 -521.675278989 Force two-norm initial, final = 1.30336 7.06189e-11 Force max component initial, final = 0.916925 6.63599e-11 Final line search alpha, max atom move = 1 6.63599e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61083 | 0.61083 | 0.61083 | 0.0 | 80.52 Neigh | 0.057341 | 0.057341 | 0.057341 | 0.0 | 7.56 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 3.11 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.06603 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1432367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432367 -521.70304 -521.70304 -123.94914 -312.35795 173.91754 -233.40701 -521.70304 0 1432400 -521.70329 -521.70329 -56.225288 -26.062859 -41.592088 -101.02092 -521.70329 0 1432500 -521.70333 -521.70333 2.9185471 1.7971514 3.0328905 3.9255994 -521.70333 0 1432600 -521.70334 -521.70334 -0.34884691 -0.004956194 -1.0549604 0.013375828 -521.70334 0 1432700 -521.70334 -521.70334 0.025874211 0.93303855 -0.025167154 -0.83024876 -521.70334 0 1432800 -521.70334 -521.70334 0.0026508491 -0.0022377615 0.020496005 -0.010305696 -521.70334 0 1432900 -521.70334 -521.70334 -0.00058738621 -0.00057563714 -0.000569588 -0.00061693351 -521.70334 0 1433000 -521.70334 -521.70334 1.0827332e-06 2.643648e-06 -8.030746e-06 8.6352974e-06 -521.70334 0 1433100 -521.70334 -521.70334 1.0871638e-08 -4.4249197e-08 2.3044008e-08 5.3820103e-08 -521.70334 0 1433134 -521.70334 -521.70334 4.0112238e-10 -3.2942892e-09 1.8803378e-09 2.6173185e-09 -521.70334 0 Loop time of 0.941358 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.703036555 -521.703339698 -521.703339698 Force two-norm initial, final = 0.324024 5.33677e-12 Force max component initial, final = 0.232979 2.4572e-12 Final line search alpha, max atom move = 1 2.4572e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79601 | 0.79601 | 0.79601 | 0.0 | 84.56 Neigh | 0.031675 | 0.031675 | 0.031675 | 0.0 | 3.36 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.94 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.08498 | | | 9.03 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: 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 = 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 : 1433134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433134 -521.69355 -521.69355 461.76895 401.73107 371.73823 611.83754 -521.69355 0 1433200 -521.69434 -521.69434 5.7570068 -6.7068351 -2.0316253 26.009481 -521.69434 0 1433300 -521.69435 -521.69435 -1.4207212 -0.50361337 -4.5182084 0.75965819 -521.69435 0 1433400 -521.69435 -521.69435 0.032115399 -0.28948999 0.16483646 0.22099973 -521.69435 0 1433500 -521.69435 -521.69435 0.0042693617 0.0055797185 0.0031377185 0.0040906481 -521.69435 0 1433600 -521.69435 -521.69435 3.8771905e-05 4.2290741e-05 3.9310058e-05 3.4714915e-05 -521.69435 0 1433700 -521.69435 -521.69435 2.2038845e-08 2.7915228e-08 3.6022934e-08 2.1783718e-09 -521.69435 0 1433757 -521.69435 -521.69435 1.2531931e-08 6.9882363e-09 -1.8667028e-09 3.247426e-08 -521.69435 0 Loop time of 0.792286 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.693553217 -521.694347832 -521.694347832 Force two-norm initial, final = 0.622181 2.6709e-11 Force max component initial, final = 0.456333 2.42214e-11 Final line search alpha, max atom move = 1 2.42214e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65423 | 0.65423 | 0.65423 | 0.0 | 82.58 Neigh | 0.042758 | 0.042758 | 0.042758 | 0.0 | 5.40 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 3.01 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.08 Other | | 0.07067 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433757 -521.73953 -521.73953 -724.66256 -315.04981 -794.50257 -1064.4353 -521.73953 0 1433800 -521.74136 -521.74136 12.999901 12.651783 11.020076 15.327844 -521.74136 0 1433900 -521.7414 -521.7414 -0.085209512 -0.35411427 1.2718757 -1.17339 -521.7414 0 1434000 -521.7414 -521.7414 0.07953602 0.088424619 -0.096813007 0.24699645 -521.7414 0 1434100 -521.7414 -521.7414 0.03867555 0.095517329 -0.0077134181 0.028222738 -521.7414 0 1434200 -521.7414 -521.7414 2.3871993e-06 -0.00024354918 0.00020011967 5.0591106e-05 -521.7414 0 1434300 -521.7414 -521.7414 6.4761015e-08 2.4075504e-07 -2.617413e-07 2.152693e-07 -521.7414 0 1434389 -521.7414 -521.7414 -1.8395995e-07 -1.3452235e-07 -3.2367417e-07 -9.3683318e-08 -521.7414 0 Loop time of 0.786367 on 1 procs for 632 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 = -521.739525774 -521.74140429 -521.74140429 Force two-norm initial, final = 1.0319 2.74315e-10 Force max component initial, final = 0.794009 2.41417e-10 Final line search alpha, max atom move = 1 2.41417e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64826 | 0.64826 | 0.64826 | 0.0 | 82.44 Neigh | 0.044048 | 0.044048 | 0.044048 | 0.0 | 5.60 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 3.05 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.06926 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1434389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434389 -521.68985 -521.68985 696.18161 613.70521 423.33748 1051.5021 -521.68985 0 1434400 -521.69122 -521.69122 -565.6667 -452.55586 -437.32009 -807.12415 -521.69122 0 1434500 -521.69178 -521.69178 -1.5754555 -1.9637493 -1.7814491 -0.98116813 -521.69178 0 1434600 -521.69178 -521.69178 -3.2542524 0.20303818 1.4215722 -11.387368 -521.69178 0 1434700 -521.69179 -521.69179 0.04905005 0.21318144 -0.099335271 0.033303983 -521.69179 0 1434800 -521.69179 -521.69179 -0.0036483582 -0.022462589 0.0056917785 0.0058257358 -521.69179 0 1434900 -521.69179 -521.69179 -0.0047893736 0.0014835831 -0.0078434946 -0.0080082093 -521.69179 0 1434935 -521.69179 -521.69179 -0.0036666382 -0.0023456446 -0.0042175474 -0.0044367226 -521.69179 0 Loop time of 0.74825 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.689850406 -521.691787013 -521.691787013 Force two-norm initial, final = 0.976585 4.9124e-06 Force max component initial, final = 0.784198 3.30886e-06 Final line search alpha, max atom move = 1 3.30886e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5835 | 0.5835 | 0.5835 | 0.0 | 77.98 Neigh | 0.076738 | 0.076738 | 0.076738 | 0.0 | 10.26 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06307 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1434935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434935 -521.61612 -521.61612 906.27275 687.9099 574.49614 1456.4122 -521.61612 0 1435000 -521.61963 -521.61963 -19.704718 11.525756 1.0964188 -71.736328 -521.61963 0 1435100 -521.61977 -521.61977 -3.6291763 -5.7207385 -6.2362617 1.0694713 -521.61977 0 1435200 -521.61977 -521.61977 -1.1238746 -0.74821058 -1.4439877 -1.1794255 -521.61977 0 1435300 -521.61977 -521.61977 0.13604268 1.0343747 1.2352664 -1.8615131 -521.61977 0 1435400 -521.61977 -521.61977 0.0077470465 0.0039987168 0.0062969627 0.01294546 -521.61977 0 1435500 -521.61977 -521.61977 -2.1272862e-05 -3.5274058e-05 -7.9857867e-05 5.1313338e-05 -521.61977 0 1435600 -521.61977 -521.61977 -2.6945413e-05 -4.9564558e-05 -3.6354555e-05 5.0828751e-06 -521.61977 0 1435700 -521.61977 -521.61977 -2.9896041e-08 2.8359211e-09 9.060711e-08 -1.8313115e-07 -521.61977 0 1435744 -521.61977 -521.61977 -2.7485084e-08 4.7670222e-08 -1.0928473e-07 -2.0840748e-08 -521.61977 0 Loop time of 1.02823 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 = -521.616121155 -521.619774796 -521.619774796 Force two-norm initial, final = 1.2951 9.31353e-11 Force max component initial, final = 1.08641 8.15487e-11 Final line search alpha, max atom move = 1 8.15487e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84465 | 0.84465 | 0.84465 | 0.0 | 82.15 Neigh | 0.060749 | 0.060749 | 0.060749 | 0.0 | 5.91 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 3.03 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.09057 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435744 -521.53811 -521.53811 1023.4726 737.28382 666.19684 1666.9372 -521.53811 0 1435800 -521.54274 -521.54274 27.593704 16.480869 37.513345 28.786897 -521.54274 0 1435900 -521.54294 -521.54294 -0.19558734 -0.98119818 -1.1490491 1.5434852 -521.54294 0 1436000 -521.54295 -521.54295 -1.6950752 -0.9811278 -1.8132718 -2.2908262 -521.54295 0 1436100 -521.54295 -521.54295 0.61021474 0.55141673 0.62870586 0.65052163 -521.54295 0 1436200 -521.54295 -521.54295 0.0055548464 0.0063489528 0.0059451189 0.0043704675 -521.54295 0 1436300 -521.54295 -521.54295 2.4780644e-05 4.7968206e-05 4.053578e-05 -1.4162056e-05 -521.54295 0 1436400 -521.54295 -521.54295 2.9726054e-07 3.4499282e-07 2.8518719e-07 2.616016e-07 -521.54295 0 1436464 -521.54295 -521.54295 -1.9783608e-08 -1.3047127e-08 -3.3395573e-08 -1.2908124e-08 -521.54295 0 Loop time of 0.94324 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.538105738 -521.542945928 -521.542945928 Force two-norm initial, final = 1.46805 3.35e-11 Force max component initial, final = 1.24383 2.49297e-11 Final line search alpha, max atom move = 1 2.49297e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77492 | 0.77492 | 0.77492 | 0.0 | 82.16 Neigh | 0.054233 | 0.054233 | 0.054233 | 0.0 | 5.75 Comm | 0.028771 | 0.028771 | 0.028771 | 0.0 | 3.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.08434 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1436464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436464 -521.46965 -521.46965 1004.6679 727.50951 664.40391 1622.0903 -521.46965 0 1436500 -521.4739 -521.4739 208.83006 185.72262 165.71503 275.05252 -521.4739 0 1436600 -521.47434 -521.47434 10.162201 10.491938 10.687 9.3076657 -521.47434 0 1436700 -521.47435 -521.47435 0.17821793 0.11329043 0.79622632 -0.37486298 -521.47435 0 1436800 -521.47435 -521.47435 0.16105803 0.19231828 0.083244653 0.20761116 -521.47435 0 1436900 -521.47435 -521.47435 -5.9099067e-05 -0.00014454513 0.00017039216 -0.00020314423 -521.47435 0 1437000 -521.47435 -521.47435 -2.5795652e-05 -0.00020899858 9.1484344e-05 4.012728e-05 -521.47435 0 1437072 -521.47435 -521.47435 -5.2900351e-06 -5.1637727e-06 -5.9508928e-06 -4.7554398e-06 -521.47435 0 Loop time of 0.795378 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.469647472 -521.474347032 -521.474347032 Force two-norm initial, final = 1.4345 8.09751e-09 Force max component initial, final = 1.21084 4.44414e-09 Final line search alpha, max atom move = 1 4.44414e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 82.44 Neigh | 0.044442 | 0.044442 | 0.044442 | 0.0 | 5.59 Comm | 0.023856 | 0.023856 | 0.023856 | 0.0 | 3.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.07052 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1437072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437072 -521.41555 -521.41555 809.87368 564.55507 555.9845 1309.0815 -521.41555 0 1437100 -521.41846 -521.41846 17.591609 -13.749215 42.745067 23.778976 -521.41846 0 1437200 -521.41873 -521.41873 -1.3702409 -1.3887223 -1.3589546 -1.3630458 -521.41873 0 1437300 -521.41873 -521.41873 1.4570839 0.268917 1.8143679 2.2879667 -521.41873 0 1437400 -521.41873 -521.41873 1.0011751 0.55628296 2.2835573 0.16368487 -521.41873 0 1437500 -521.41874 -521.41874 -0.35909829 -0.22891532 0.12935612 -0.97773566 -521.41874 0 1437600 -521.41874 -521.41874 -0.036404301 -0.10399562 0.072187096 -0.07740438 -521.41874 0 1437700 -521.41874 -521.41874 -0.050848848 0.091370745 -0.32957726 0.085659971 -521.41874 0 1437800 -521.41874 -521.41874 0.20513194 0.20022612 0.20894324 0.20622646 -521.41874 0 1437900 -521.41874 -521.41874 0.10118397 0.083390566 0.11951385 0.1006475 -521.41874 0 1438000 -521.41874 -521.41874 0.00044330436 0.0010004704 -0.00015470778 0.00048415044 -521.41874 0 1438100 -521.41874 -521.41874 0.0015221551 0.00060662249 0.0031266477 0.00083319505 -521.41874 0 1438119 -521.41874 -521.41874 -0.0014487076 -0.001943846 -0.00084953527 -0.0015527417 -521.41874 0 Loop time of 1.35304 on 1 procs for 1047 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 = -521.415549165 -521.41873529 -521.41873529 Force two-norm initial, final = 1.15666 2.12085e-06 Force max component initial, final = 0.977595 1.4521e-06 Final line search alpha, max atom move = 1 1.4521e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 84.77 Neigh | 0.042175 | 0.042175 | 0.042175 | 0.0 | 3.12 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 2.90 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.09 Other | | 0.1232 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1438119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438119 -521.37288 -521.37288 517.89806 287.78324 406.90837 859.00257 -521.37288 0 1438200 -521.37431 -521.37431 -5.1322772 -3.9407348 -4.5473378 -6.9087589 -521.37431 0 1438300 -521.37433 -521.37433 -7.8507789 0.30209531 -10.055501 -13.798931 -521.37433 0 1438400 -521.37433 -521.37433 0.4092939 -0.48617397 0.59120325 1.1228524 -521.37433 0 1438500 -521.37433 -521.37433 1.3024633e-06 -0.00041280005 -0.0024711872 0.0028878947 -521.37433 0 1438600 -521.37433 -521.37433 -1.4480902e-06 -1.8890106e-06 -3.6731421e-06 1.2178821e-06 -521.37433 0 1438656 -521.37433 -521.37433 4.0311074e-08 6.690705e-08 3.7430815e-08 1.6595359e-08 -521.37433 0 Loop time of 0.701863 on 1 procs for 537 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 = -521.372880264 -521.374329077 -521.374329077 Force two-norm initial, final = 0.751221 5.97759e-11 Force max component initial, final = 0.641706 4.99942e-11 Final line search alpha, max atom move = 1 4.99942e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58666 | 0.58666 | 0.58666 | 0.0 | 83.59 Neigh | 0.031108 | 0.031108 | 0.031108 | 0.0 | 4.43 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 2.98 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.06251 | | | 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: 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 = 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 : 1438656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438656 -521.33738 -521.33738 254.945 25.487497 289.96461 449.38288 -521.33738 0 1438700 -521.33776 -521.33776 -4.0293158 -0.16180228 -14.746741 2.8205959 -521.33776 0 1438800 -521.33779 -521.33779 -0.19068168 -2.1562568 1.7834477 -0.19923592 -521.33779 0 1438900 -521.33779 -521.33779 0.11421912 -0.074140825 0.30126266 0.11553552 -521.33779 0 1439000 -521.33779 -521.33779 0.052650892 0.051940669 0.099450082 0.006561925 -521.33779 0 1439100 -521.33779 -521.33779 0.0086117734 0.0080130943 0.012567526 0.0052546999 -521.33779 0 1439200 -521.33779 -521.33779 -5.2665038e-06 -4.922244e-06 -2.4850348e-05 1.3973081e-05 -521.33779 0 1439300 -521.33779 -521.33779 1.5658398e-06 1.4726717e-06 1.61172e-06 1.6131276e-06 -521.33779 0 1439344 -521.33779 -521.33779 1.5780299e-07 1.8372161e-07 3.5383266e-07 -6.4145293e-08 -521.33779 0 Loop time of 0.878928 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.337376289 -521.337786955 -521.337786955 Force two-norm initial, final = 0.404606 3.02688e-10 Force max component initial, final = 0.335781 2.64406e-10 Final line search alpha, max atom move = 1 2.64406e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74732 | 0.74732 | 0.74732 | 0.0 | 85.03 Neigh | 0.025279 | 0.025279 | 0.025279 | 0.0 | 2.88 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 2.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07999 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1439344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439344 -521.30727 -521.30727 80.120432 -145.79312 208.43191 177.72251 -521.30727 0 1439400 -521.30732 -521.30732 -5.0528172 -4.4120551 -13.573614 2.8272173 -521.30732 0 1439500 -521.30732 -521.30732 0.80987735 0.77484969 1.416126 0.23865632 -521.30732 0 1439600 -521.30732 -521.30732 0.68938557 1.2981171 0.28039366 0.489646 -521.30732 0 1439700 -521.30732 -521.30732 0.86439662 0.98354112 0.75306242 0.8565863 -521.30732 0 1439800 -521.30732 -521.30732 -0.040159288 -0.028063287 -0.048276607 -0.044137971 -521.30732 0 1439900 -521.30732 -521.30732 -6.4620027e-05 0.00023744945 2.6124991e-06 -0.00043392204 -521.30732 0 1439907 -521.30732 -521.30732 7.9374919e-07 -4.1664513e-05 4.1074127e-05 2.9716343e-06 -521.30732 0 Loop time of 0.692536 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.307265486 -521.307321023 -521.307321023 Force two-norm initial, final = 0.23262 2.5076e-07 Force max component initial, final = 0.155759 5.62824e-08 Final line search alpha, max atom move = 1 5.62824e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5945 | 0.5945 | 0.5945 | 0.0 | 85.84 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 2.09 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 2.88 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06289 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1439907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439907 -521.28369 -521.28369 11.75617 -184.61419 142.14495 77.737747 -521.28369 0 1440000 -521.28373 -521.28373 0.59647144 0.70957524 1.5650438 -0.48520472 -521.28373 0 1440100 -521.28373 -521.28373 0.06322377 0.060492314 0.1054414 0.023737592 -521.28373 0 1440200 -521.28373 -521.28373 0.11686145 -0.16905517 0.298439 0.22120052 -521.28373 0 1440300 -521.28373 -521.28373 -0.003844934 -0.0013746825 -0.0079629808 -0.0021971385 -521.28373 0 1440400 -521.28373 -521.28373 0.0014743564 0.00192592 -3.0671731e-05 0.0025278209 -521.28373 0 1440500 -521.28373 -521.28373 6.2720879e-07 -7.6807739e-07 3.167371e-06 -5.1766729e-07 -521.28373 0 1440541 -521.28373 -521.28373 9.1107818e-08 1.156845e-07 5.5410367e-09 1.5209791e-07 -521.28373 0 Loop time of 0.769471 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.283685614 -521.283732506 -521.283732506 Force two-norm initial, final = 0.185955 1.75536e-10 Force max component initial, final = 0.137966 1.13663e-10 Final line search alpha, max atom move = 1 1.13663e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67398 | 0.67398 | 0.67398 | 0.0 | 87.59 Neigh | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.29 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 2.77 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.0711 | | | 9.24 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 = 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 : 1440541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440541 -521.26969 -521.26969 26.435796 -106.88549 66.973366 119.21951 -521.26969 0 1440600 -521.26983 -521.26983 -1.4458238 -2.0121314 -1.6508488 -0.67449128 -521.26983 0 1440700 -521.26983 -521.26983 -0.42786598 -0.65951114 -0.16520181 -0.45888498 -521.26983 0 1440800 -521.26983 -521.26983 -0.57521005 -0.94759505 -0.37023386 -0.40780123 -521.26983 0 1440900 -521.26983 -521.26983 -0.067733341 -0.43183374 0.026425358 0.20220836 -521.26983 0 1441000 -521.26983 -521.26983 -0.20519835 0.067085645 -0.71885608 0.036175399 -521.26983 0 1441100 -521.26983 -521.26983 -0.082836107 -0.0070952336 -0.032605917 -0.20880717 -521.26983 0 1441200 -521.26983 -521.26983 -0.025927908 -0.049982804 -0.022226276 -0.005574643 -521.26983 0 1441300 -521.26983 -521.26983 0.015642778 0.018543162 0.027433745 0.00095142591 -521.26983 0 1441400 -521.26983 -521.26983 1.0176777e-05 -1.6603056e-06 1.5775265e-05 1.6415373e-05 -521.26983 0 1441500 -521.26983 -521.26983 3.8003909e-08 1.1538564e-07 1.1866132e-08 -1.3240047e-08 -521.26983 0 1441600 -521.26983 -521.26983 -8.3738893e-09 -7.3331803e-09 -9.0392375e-09 -8.74925e-09 -521.26983 0 1441647 -521.26983 -521.26983 5.0347411e-09 -8.8428317e-09 1.2963487e-08 1.0983568e-08 -521.26983 0 Loop time of 1.33672 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.269688716 -521.269834833 -521.269834833 Force two-norm initial, final = 0.141109 1.6089e-11 Force max component initial, final = 0.0890946 9.68754e-12 Final line search alpha, max atom move = 1 9.68754e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 87.23 Neigh | 0.0086291 | 0.0086291 | 0.0086291 | 0.0 | 0.65 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 2.80 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.09 Other | | 0.1232 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1441647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441647 -521.26825 -521.26825 60.573878 5.6810534 -28.486492 204.52707 -521.26825 0 1441700 -521.26852 -521.26852 11.116443 13.989942 13.161135 6.1982527 -521.26852 0 1441800 -521.26852 -521.26852 3.9143691 3.3119413 2.3737577 6.0574085 -521.26852 0 1441900 -521.26852 -521.26852 0.82902932 -0.84728525 1.2461406 2.0882326 -521.26852 0 1442000 -521.26852 -521.26852 10.473645 9.6037688 8.2423152 13.574851 -521.26852 0 1442100 -521.26852 -521.26852 -0.084999319 -0.33420013 0.23669823 -0.15749606 -521.26852 0 1442200 -521.26852 -521.26852 -0.022654389 -0.011469369 -0.033020692 -0.023473106 -521.26852 0 1442300 -521.26852 -521.26852 -0.079649484 -0.099451928 -0.073273637 -0.066222887 -521.26852 0 1442400 -521.26852 -521.26852 -0.0014564758 -0.0015632306 0.0004182117 -0.0032244084 -521.26852 0 1442500 -521.26852 -521.26852 -1.526971e-06 -1.3114183e-06 -1.6676266e-06 -1.601868e-06 -521.26852 0 1442586 -521.26852 -521.26852 7.4345646e-09 7.8044422e-09 1.2175087e-08 2.3241645e-09 -521.26852 0 Loop time of 1.18581 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.268248068 -521.268520147 -521.268520147 Force two-norm initial, final = 0.172602 1.43296e-11 Force max component initial, final = 0.152845 9.09871e-12 Final line search alpha, max atom move = 1 9.09871e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 86.72 Neigh | 0.013137 | 0.013137 | 0.013137 | 0.0 | 1.11 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 2.82 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.09 Other | | 0.1096 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442586 -521.27997 -521.27997 54.820694 61.426942 -124.10434 227.13948 -521.27997 0 1442600 -521.28037 -521.28037 36.222614 34.043185 34.81204 39.812615 -521.28037 0 1442700 -521.28037 -521.28037 -0.36403606 -0.41575067 -0.59490476 -0.08145273 -521.28037 0 1442800 -521.28037 -521.28037 -0.069944736 -0.079254823 -0.097504621 -0.033074765 -521.28037 0 1442900 -521.28037 -521.28037 -0.14586862 -0.06492925 -0.094760259 -0.27791636 -521.28037 0 1443000 -521.28037 -521.28037 0.001741065 -0.015090206 0.0063696806 0.01394372 -521.28037 0 1443100 -521.28037 -521.28037 -2.5265868e-07 1.3693621e-06 -8.1229836e-07 -1.3150398e-06 -521.28037 0 1443118 -521.28037 -521.28037 -8.959444e-07 -2.9271471e-06 -4.8062472e-07 7.1993864e-07 -521.28037 0 Loop time of 0.684163 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.279966266 -521.28036925 -521.28036925 Force two-norm initial, final = 0.219704 2.61377e-09 Force max component initial, final = 0.169742 2.18744e-09 Final line search alpha, max atom move = 1 2.18744e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59292 | 0.59292 | 0.59292 | 0.0 | 86.66 Neigh | 0.0083432 | 0.0083432 | 0.0083432 | 0.0 | 1.22 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.06299 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 : 1443118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443118 -521.30119 -521.30119 -18.51306 1.8453481 -196.76484 139.38031 -521.30119 0 1443200 -521.30172 -521.30172 0.87363419 -8.5695481 14.03869 -2.8482398 -521.30172 0 1443300 -521.30173 -521.30173 -4.9979479 -8.1100826 -1.1482309 -5.7355303 -521.30173 0 1443400 -521.30173 -521.30173 -1.4086059 -0.32356282 -2.8443999 -1.0578552 -521.30173 0 1443500 -521.30173 -521.30173 0.28435679 0.16831988 0.4810006 0.20374988 -521.30173 0 1443600 -521.30173 -521.30173 0.31831122 0.21639701 0.49201586 0.2465208 -521.30173 0 1443700 -521.30173 -521.30173 0.29304906 0.55633354 -0.0021287095 0.32494235 -521.30173 0 1443800 -521.30173 -521.30173 0.06479233 0.08792743 0.16708547 -0.060635908 -521.30173 0 1443900 -521.30173 -521.30173 -0.092606223 -0.085966639 -0.073763815 -0.11808822 -521.30173 0 1443901 -521.30173 -521.30173 0.004628027 -0.089441125 0.054423316 0.048901891 -521.30173 0 Loop time of 1.0256 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 = -521.301194587 -521.30172649 -521.30172649 Force two-norm initial, final = 0.207584 9.28883e-05 Force max component initial, final = 0.147041 6.68354e-05 Final line search alpha, max atom move = 1 6.68354e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87656 | 0.87656 | 0.87656 | 0.0 | 85.47 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.56 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 2.84 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.10 Other | | 0.0924 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1443901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443901 -521.32432 -521.32432 -134.67754 -147.44714 -244.74306 -11.842424 -521.32432 0 1444000 -521.32492 -521.32492 1.0666457 0.64014942 0.60420367 1.955584 -521.32492 0 1444100 -521.32492 -521.32492 -0.24597701 -0.1091764 -0.039104243 -0.58965038 -521.32492 0 1444200 -521.32492 -521.32492 -0.17500729 -0.29884212 -0.054062365 -0.17211739 -521.32492 0 1444300 -521.32492 -521.32492 -0.0048968289 -0.0061110928 -0.0043881814 -0.0041912126 -521.32492 0 1444400 -521.32492 -521.32492 -3.7578019e-06 4.2102105e-06 4.1461599e-05 -5.6945215e-05 -521.32492 0 1444425 -521.32492 -521.32492 6.5694062e-06 5.5151635e-05 -5.490615e-05 1.9462734e-05 -521.32492 0 Loop time of 0.707938 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.324320263 -521.324920084 -521.324920084 Force two-norm initial, final = 0.236991 6.07438e-08 Force max component initial, final = 0.182885 4.12092e-08 Final line search alpha, max atom move = 1 4.12092e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59443 | 0.59443 | 0.59443 | 0.0 | 83.97 Neigh | 0.028744 | 0.028744 | 0.028744 | 0.0 | 4.06 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 2.92 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06335 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1444425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444425 -521.34019 -521.34019 -205.14529 -234.07312 -260.78293 -120.57982 -521.34019 0 1444500 -521.34064 -521.34064 -7.1692963 50.83401 -29.640339 -42.701559 -521.34064 0 1444600 -521.34064 -521.34064 1.2783267 0.57813493 1.7625018 1.4943435 -521.34064 0 1444700 -521.34064 -521.34064 -0.011010592 -0.010244638 -0.0089067627 -0.013880375 -521.34064 0 1444800 -521.34064 -521.34064 0.00016096977 0.00016223988 0.00016238904 0.0001582804 -521.34064 0 1444897 -521.34064 -521.34064 -1.2538861e-08 -7.7930686e-09 -8.3465516e-09 -2.1476964e-08 -521.34064 0 Loop time of 0.621028 on 1 procs for 472 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 = -521.340192934 -521.340640537 -521.340640537 Force two-norm initial, final = 0.289119 2.48553e-11 Force max component initial, final = 0.194854 1.60463e-11 Final line search alpha, max atom move = 1 1.60463e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52662 | 0.52662 | 0.52662 | 0.0 | 84.80 Neigh | 0.019867 | 0.019867 | 0.019867 | 0.0 | 3.20 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.87 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05598 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1444897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444897 -521.34166 -521.34166 -137.31023 -67.001583 -225.09983 -119.82927 -521.34166 0 1444900 -521.34167 -521.34167 82.428996 51.324146 122.54833 73.414516 -521.34167 0 1445000 -521.34177 -521.34177 17.403898 19.192558 19.283675 13.73546 -521.34177 0 1445100 -521.34177 -521.34177 -0.018837796 -0.070968019 -0.010791971 0.025246602 -521.34177 0 1445200 -521.34177 -521.34177 6.7605341e-06 -0.00025454065 0.00019769217 7.713009e-05 -521.34177 0 1445300 -521.34177 -521.34177 6.6063328e-07 7.7719338e-07 6.7287782e-07 5.3182862e-07 -521.34177 0 1445387 -521.34177 -521.34177 9.0654787e-09 1.7038698e-08 -1.5329147e-09 1.1690653e-08 -521.34177 0 Loop time of 0.629951 on 1 procs for 490 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 = -521.341662316 -521.341770604 -521.341770604 Force two-norm initial, final = 0.200472 1.68479e-11 Force max component initial, final = 0.168174 1.27287e-11 Final line search alpha, max atom move = 1 1.27287e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53939 | 0.53939 | 0.53939 | 0.0 | 85.62 Neigh | 0.015621 | 0.015621 | 0.015621 | 0.0 | 2.48 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.05649 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1445387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445387 -521.32764 -521.32764 72.069689 376.02732 -145.62225 -14.196005 -521.32764 0 1445400 -521.32777 -521.32777 -23.262104 68.893887 -104.25315 -34.427045 -521.32777 0 1445500 -521.32778 -521.32778 0.27967706 0.30734832 0.14172233 0.38996054 -521.32778 0 1445600 -521.32778 -521.32778 0.57277382 1.065272 0.15255294 0.50049656 -521.32778 0 1445700 -521.32778 -521.32778 0.42139077 0.65032093 0.65570945 -0.04185808 -521.32778 0 1445800 -521.32778 -521.32778 -0.009199579 0.037072361 -0.035763919 -0.028907179 -521.32778 0 1445900 -521.32778 -521.32778 -1.0148014e-05 -0.00013680861 9.8911713e-05 7.4528518e-06 -521.32778 0 1446000 -521.32778 -521.32778 -3.0898756e-06 -2.7210641e-06 -3.554412e-06 -2.9941507e-06 -521.32778 0 1446100 -521.32778 -521.32778 -5.7253348e-07 -6.3463583e-07 -4.5338077e-07 -6.2958383e-07 -521.32778 0 1446188 -521.32778 -521.32778 1.4164984e-08 1.4953067e-08 2.069304e-08 6.8488445e-09 -521.32778 0 Loop time of 1.03213 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.327642552 -521.327783603 -521.327783603 Force two-norm initial, final = 0.305346 2.69083e-11 Force max component initial, final = 0.280916 1.54607e-11 Final line search alpha, max atom move = 1 1.54607e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89787 | 0.89787 | 0.89787 | 0.0 | 86.99 Neigh | 0.0087807 | 0.0087807 | 0.0087807 | 0.0 | 0.85 Comm | 0.028879 | 0.028879 | 0.028879 | 0.0 | 2.80 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.09548 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1446188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446188 -521.30461 -521.30461 245.48575 689.79906 -69.703691 116.36189 -521.30461 0 1446200 -521.30542 -521.30542 -64.621578 16.7323 -137.70833 -72.888698 -521.30542 0 1446300 -521.30558 -521.30558 3.5898043 2.358423 2.4602459 5.9507441 -521.30558 0 1446400 -521.30558 -521.30558 0.25514343 0.23353321 0.24935536 0.28254171 -521.30558 0 1446500 -521.30558 -521.30558 0.042876759 0.0082940521 0.044928729 0.075407497 -521.30558 0 1446600 -521.30558 -521.30558 0.0078749224 0.0013078177 -0.0071397678 0.029456717 -521.30558 0 1446700 -521.30558 -521.30558 0.0020956878 -0.0009863383 -0.00043706037 0.007710462 -521.30558 0 1446800 -521.30558 -521.30558 0.0041314462 -0.0076320207 0.013781353 0.0062450067 -521.30558 0 1446900 -521.30558 -521.30558 3.1410068e-05 4.5070535e-05 1.6623289e-05 3.253638e-05 -521.30558 0 1447000 -521.30558 -521.30558 7.2164114e-08 -1.8655332e-08 1.0158681e-07 1.3356086e-07 -521.30558 0 1447012 -521.30558 -521.30558 8.255356e-09 8.4700379e-09 5.2367713e-09 1.1059259e-08 -521.30558 0 Loop time of 1.06594 on 1 procs for 824 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 = -521.304614872 -521.305582755 -521.305582755 Force two-norm initial, final = 0.539941 1.83074e-11 Force max component initial, final = 0.515343 8.26309e-12 Final line search alpha, max atom move = 1 8.26309e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90467 | 0.90467 | 0.90467 | 0.0 | 84.87 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 3.17 Comm | 0.030479 | 0.030479 | 0.030479 | 0.0 | 2.86 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.09582 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447012 -521.2812 -521.2812 199.76753 446.92445 -40.894647 193.27278 -521.2812 0 1447100 -521.28309 -521.28309 -1.2880889 -7.1766818 2.5597439 0.75267132 -521.28309 0 1447200 -521.2831 -521.2831 -0.96294682 -0.74309795 -0.7182173 -1.4275252 -521.2831 0 1447300 -521.2831 -521.2831 -0.44208199 0.097558745 -1.0017678 -0.4220369 -521.2831 0 1447400 -521.2831 -521.2831 0.42659978 0.17165892 0.66739476 0.44074567 -521.2831 0 1447500 -521.2831 -521.2831 0.75959604 1.5804141 0.62500325 0.073370764 -521.2831 0 1447600 -521.2831 -521.2831 0.35244603 0.080697422 0.69357199 0.28306869 -521.2831 0 1447700 -521.2831 -521.2831 0.18736929 0.14371834 -0.0033056416 0.42169516 -521.2831 0 1447800 -521.2831 -521.2831 0.00010537244 0.00085645438 -0.00087799656 0.00033765951 -521.2831 0 1447900 -521.2831 -521.2831 3.4686588e-06 -4.0571709e-05 -7.2162092e-05 0.00012313978 -521.2831 0 1447998 -521.2831 -521.2831 2.040755e-08 4.6701485e-08 4.0834489e-08 -2.6313323e-08 -521.2831 0 Loop time of 1.3229 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.281196958 -521.283100601 -521.283100601 Force two-norm initial, final = 0.406647 5.73066e-11 Force max component initial, final = 0.333942 3.48976e-11 Final line search alpha, max atom move = 1 3.48976e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 84.00 Neigh | 0.052988 | 0.052988 | 0.052988 | 0.0 | 4.01 Comm | 0.03862 | 0.03862 | 0.03862 | 0.0 | 2.92 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.09 Other | | 0.1187 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1447998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447998 -521.26048 -521.26048 35.761545 -115.84281 -46.950653 270.07809 -521.26048 0 1448000 -521.26054 -521.26054 182.77419 367.18861 288.66648 -107.53253 -521.26054 0 1448100 -521.26308 -521.26308 -1.3082331 -2.4361761 -0.99038227 -0.49814096 -521.26308 0 1448200 -521.26308 -521.26308 0.061011151 -0.24960854 0.32821104 0.10443095 -521.26308 0 1448300 -521.26308 -521.26308 0.036928508 0.030654998 0.043484852 0.036645676 -521.26308 0 1448316 -521.26308 -521.26308 0.00036429582 -0.019413522 0.015825022 0.0046813877 -521.26308 0 Loop time of 0.477207 on 1 procs for 318 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 = -521.260479595 -521.263081019 -521.263081019 Force two-norm initial, final = 0.307012 3.28222e-05 Force max component initial, final = 0.201839 1.45115e-05 Final line search alpha, max atom move = 1 1.45115e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3647 | 0.3647 | 0.3647 | 0.0 | 76.42 Neigh | 0.057346 | 0.057346 | 0.057346 | 0.0 | 12.02 Comm | 0.015452 | 0.015452 | 0.015452 | 0.0 | 3.24 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.03919 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1448316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448316 -521.24098 -521.24098 4.5221665 -375.37023 -57.23344 446.17017 -521.24098 0 1448400 -521.24452 -521.24452 -9.3904695 -33.666094 2.7358984 2.7587874 -521.24452 0 1448500 -521.24453 -521.24453 2.0674879 0.611443 0.78033224 4.8106883 -521.24453 0 1448600 -521.24453 -521.24453 0.43017782 -0.034829355 0.48318192 0.84218088 -521.24453 0 1448700 -521.24453 -521.24453 -0.031534879 -0.050712261 0.060156484 -0.10404886 -521.24453 0 1448800 -521.24453 -521.24453 0.25116293 0.45084072 0.21489844 0.087749634 -521.24453 0 1448900 -521.24453 -521.24453 0.14988456 -0.040071311 0.17484495 0.31488005 -521.24453 0 1449000 -521.24453 -521.24453 0.22487068 0.033441009 0.12797989 0.51319115 -521.24453 0 1449100 -521.24453 -521.24453 0.001362198 0.0020080689 0.0022824036 -0.00020387846 -521.24453 0 1449200 -521.24453 -521.24453 1.8022129e-05 6.7778714e-06 2.5016094e-05 2.2272422e-05 -521.24453 0 1449300 -521.24453 -521.24453 3.0447069e-08 1.7016068e-08 2.6016315e-08 4.8308825e-08 -521.24453 0 1449381 -521.24453 -521.24453 -5.1430866e-08 -5.3554633e-08 -6.1021072e-08 -3.9716894e-08 -521.24453 0 Loop time of 1.34497 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.240978558 -521.24452879 -521.24452879 Force two-norm initial, final = 0.501717 6.76441e-11 Force max component initial, final = 0.333492 4.56174e-11 Final line search alpha, max atom move = 1 4.56174e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 86.28 Neigh | 0.022946 | 0.022946 | 0.022946 | 0.0 | 1.71 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 2.81 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.09 Other | | 0.1224 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1449381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449381 -521.22093 -521.22093 166.40427 -137.53714 -63.660324 700.41029 -521.22093 0 1449400 -521.22527 -521.22527 15.956821 4.5832146 10.880114 32.407135 -521.22527 0 1449500 -521.22574 -521.22574 -1.3655849 0.42429691 0.070592245 -4.5916437 -521.22574 0 1449600 -521.22574 -521.22574 2.0772235 -1.7686011 7.1928949 0.8073768 -521.22574 0 1449700 -521.22574 -521.22574 -0.065458894 -0.081873498 -0.075395482 -0.039107701 -521.22574 0 1449800 -521.22574 -521.22574 0.13162514 0.073372186 0.20915445 0.11234877 -521.22574 0 1449806 -521.22574 -521.22574 0.02488054 0.047850606 -0.015592054 0.042383069 -521.22574 0 Loop time of 0.587894 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.220930325 -521.225740759 -521.225740759 Force two-norm initial, final = 0.605538 5.04431e-05 Force max component initial, final = 0.523615 3.57848e-05 Final line search alpha, max atom move = 1 3.57848e-05 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45844 | 0.45844 | 0.45844 | 0.0 | 77.98 Neigh | 0.061942 | 0.061942 | 0.061942 | 0.0 | 10.54 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 3.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.04821 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1449806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449806 -521.19937 -521.19937 341.62387 205.16732 -74.742667 894.44695 -521.19937 0 1449900 -521.205 -521.205 -1.6548165 40.755262 4.6600795 -50.379791 -521.205 0 1450000 -521.205 -521.205 -0.56869591 -0.54635329 -0.57372738 -0.58600704 -521.205 0 1450100 -521.205 -521.205 -0.16437651 -0.095104859 -0.078546692 -0.31947797 -521.205 0 1450200 -521.205 -521.205 0.0052735916 0.006211849 -0.052633798 0.062242724 -521.205 0 1450300 -521.205 -521.205 2.340566e-05 -1.3817836e-05 5.646114e-05 2.7573675e-05 -521.205 0 1450400 -521.205 -521.205 -5.1574452e-08 2.1160589e-06 -1.4238822e-06 -8.4689999e-07 -521.205 0 1450500 -521.205 -521.205 1.3301653e-08 4.9761499e-08 1.3654236e-08 -2.3510776e-08 -521.205 0 1450517 -521.205 -521.205 -3.5728731e-08 -4.018648e-08 -2.7074024e-08 -3.992569e-08 -521.205 0 Loop time of 0.947715 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.199370142 -521.205003807 -521.205003807 Force two-norm initial, final = 0.752805 5.27637e-11 Force max component initial, final = 0.668829 3.00597e-11 Final line search alpha, max atom move = 1 3.00597e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79355 | 0.79355 | 0.79355 | 0.0 | 83.73 Neigh | 0.040143 | 0.040143 | 0.040143 | 0.0 | 4.24 Comm | 0.027823 | 0.027823 | 0.027823 | 0.0 | 2.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.09 Other | | 0.08521 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1450517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450517 -521.17505 -521.17505 374.91784 306.94163 -104.69056 922.50246 -521.17505 0 1450600 -521.18035 -521.18035 -60.640371 -31.232707 -160.77865 10.090239 -521.18035 0 1450700 -521.18039 -521.18039 3.5618845 2.5761416 1.1827492 6.9267626 -521.18039 0 1450800 -521.18039 -521.18039 -0.010991619 0.011729175 -0.012613383 -0.032090649 -521.18039 0 1450900 -521.18039 -521.18039 4.2061e-07 1.5632925e-05 -3.7952792e-06 -1.0575816e-05 -521.18039 0 1451000 -521.18039 -521.18039 -1.0415509e-07 -3.2297158e-08 -2.2284871e-07 -5.7319404e-08 -521.18039 0 1451030 -521.18039 -521.18039 -5.5972486e-09 -1.1017369e-08 1.0898546e-08 -1.6672923e-08 -521.18039 0 Loop time of 0.680214 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.175048307 -521.180387638 -521.180387638 Force two-norm initial, final = 0.789876 1.75084e-11 Force max component initial, final = 0.690004 1.24702e-11 Final line search alpha, max atom move = 1 1.24702e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55167 | 0.55167 | 0.55167 | 0.0 | 81.10 Neigh | 0.048398 | 0.048398 | 0.048398 | 0.0 | 7.12 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 3.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.05862 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1451030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451030 -521.14645 -521.14645 246.18192 128.32578 -162.02071 772.24069 -521.14645 0 1451100 -521.15049 -521.15049 -8.7105816 -7.9524656 -9.7801835 -8.3990957 -521.15049 0 1451200 -521.15053 -521.15053 -0.63728543 -2.9823767 2.161573 -1.0910525 -521.15053 0 1451300 -521.15053 -521.15053 -0.95265436 -0.9581361 -0.9141138 -0.98571317 -521.15053 0 1451400 -521.15053 -521.15053 -0.10538556 0.17465077 -0.28015693 -0.21065053 -521.15053 0 1451500 -521.15053 -521.15053 2.9145633e-06 0.00025805478 0.00030614223 -0.00055545332 -521.15053 0 1451600 -521.15053 -521.15053 -3.6537299e-08 -4.7198037e-09 -3.4853668e-08 -7.0038425e-08 -521.15053 0 1451607 -521.15053 -521.15053 -2.0112248e-09 -1.2574373e-08 7.9560852e-09 -1.4153866e-09 -521.15053 0 Loop time of 0.768645 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.146454134 -521.150530787 -521.150530787 Force two-norm initial, final = 0.654627 1.45271e-11 Force max component initial, final = 0.577774 9.4102e-12 Final line search alpha, max atom move = 1 9.4102e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63173 | 0.63173 | 0.63173 | 0.0 | 82.19 Neigh | 0.045595 | 0.045595 | 0.045595 | 0.0 | 5.93 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.0675 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1451607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451607 -521.1129 -521.1129 0.52468061 -240.43224 -248.10724 490.11352 -521.1129 0 1451700 -521.1154 -521.1154 -0.98937547 0.69129169 -1.3349148 -2.3245033 -521.1154 0 1451800 -521.11541 -521.11541 0.051511533 0.30436274 -0.36025229 0.21042415 -521.11541 0 1451900 -521.11541 -521.11541 0.06619113 0.050324739 0.090464564 0.057784087 -521.11541 0 1452000 -521.11541 -521.11541 -0.0002585653 -0.0003131884 -0.00010938113 -0.00035312638 -521.11541 0 1452100 -521.11541 -521.11541 3.5176203e-07 2.0910294e-07 5.2123491e-07 3.2494823e-07 -521.11541 0 1452113 -521.11541 -521.11541 2.9274333e-09 2.055699e-09 4.7358093e-09 1.9907915e-09 -521.11541 0 Loop time of 0.687951 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.112903405 -521.115413068 -521.115413068 Force two-norm initial, final = 0.498628 9.164e-12 Force max component initial, final = 0.366773 3.54451e-12 Final line search alpha, max atom move = 1 3.54451e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56226 | 0.56226 | 0.56226 | 0.0 | 81.73 Neigh | 0.043957 | 0.043957 | 0.043957 | 0.0 | 6.39 Comm | 0.020933 | 0.020933 | 0.020933 | 0.0 | 3.04 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.06005 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1452113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452113 -521.07578 -521.07578 -277.2855 -649.9774 -348.32673 166.44763 -521.07578 0 1452200 -521.07705 -521.07705 -0.76978854 -2.8371692 -1.4505212 1.9783248 -521.07705 0 1452300 -521.07705 -521.07705 0.53823618 0.49805063 0.50061072 0.61604718 -521.07705 0 1452400 -521.07705 -521.07705 0.52429008 0.94575097 0.88033114 -0.25321188 -521.07705 0 1452500 -521.07705 -521.07705 5.6111283 5.1948498 7.1181785 4.5203565 -521.07705 0 1452600 -521.07705 -521.07705 -0.0010698966 -0.0017900778 -0.0049976641 0.003578052 -521.07705 0 1452614 -521.07705 -521.07705 -0.010236667 -0.014095489 0.0029144255 -0.019528937 -521.07705 0 Loop time of 0.693752 on 1 procs for 501 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 = -521.075783845 -521.07705391 -521.07705391 Force two-norm initial, final = 0.589087 2.13213e-05 Force max component initial, final = 0.486466 1.4614e-05 Final line search alpha, max atom move = 1 1.4614e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57514 | 0.57514 | 0.57514 | 0.0 | 82.90 Neigh | 0.035667 | 0.035667 | 0.035667 | 0.0 | 5.14 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.06155 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1452614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452614 -521.03856 -521.03856 -470.71667 -900.54236 -426.58765 -85.020009 -521.03856 0 1452700 -521.03916 -521.03916 0.42883543 0.17520326 0.8278078 0.28349522 -521.03916 0 1452800 -521.03916 -521.03916 -0.0064241406 0.0011572318 0.013877001 -0.034306655 -521.03916 0 1452900 -521.03916 -521.03916 -0.0036775119 0.0070379082 -0.018174452 0.00010400858 -521.03916 0 1452945 -521.03916 -521.03916 -0.0015234791 0.00773022 0.00044915832 -0.012749816 -521.03916 0 Loop time of 0.427432 on 1 procs for 331 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.038562692 -521.039163111 -521.039163111 Force two-norm initial, final = 0.757824 1.61445e-05 Force max component initial, final = 0.674008 9.54082e-06 Final line search alpha, max atom move = 1 9.54082e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36069 | 0.36069 | 0.36069 | 0.0 | 84.38 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.64 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 2.92 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.03822 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1452945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452945 -521.00537 -521.00537 -496.34629 -857.54692 -450.58385 -180.90809 -521.00537 0 1453000 -521.00568 -521.00568 -0.15707061 0.090184568 -0.64734599 0.085949579 -521.00568 0 1453100 -521.00568 -521.00568 -0.50503141 -0.74124649 -0.59147304 -0.1823747 -521.00568 0 1453200 -521.00568 -521.00568 -0.15611818 -0.23477741 0.2824913 -0.51606842 -521.00568 0 1453300 -521.00568 -521.00568 -0.11173041 -0.31432038 0.0066759064 -0.027546755 -521.00568 0 1453400 -521.00568 -521.00568 -0.056326722 -0.059818836 -0.048647472 -0.060513858 -521.00568 0 1453500 -521.00568 -521.00568 1.2643051e-06 1.497989e-05 -1.3781834e-05 2.5948588e-06 -521.00568 0 1453594 -521.00568 -521.00568 -4.3717387e-08 -1.0022211e-07 -6.8099345e-08 3.7169296e-08 -521.00568 0 Loop time of 0.815699 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.005365019 -521.005676709 -521.005676709 Force two-norm initial, final = 0.742567 1.273e-10 Force max component initial, final = 0.641786 7.50111e-11 Final line search alpha, max atom move = 1 7.50111e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71097 | 0.71097 | 0.71097 | 0.0 | 87.16 Neigh | 0.0061705 | 0.0061705 | 0.0061705 | 0.0 | 0.76 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 2.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.07509 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1453594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453594 -520.97946 -520.97946 -356.85235 -545.59019 -415.01268 -109.95419 -520.97946 0 1453600 -520.97961 -520.97961 160.29609 188.34098 188.23173 104.31557 -520.97961 0 1453700 -520.97963 -520.97963 3.0291356 0.85623661 4.9279148 3.3032554 -520.97963 0 1453800 -520.97963 -520.97963 0.95577972 0.20027371 1.6529809 1.0140845 -520.97963 0 1453900 -520.97963 -520.97963 0.86893392 0.020821241 1.374085 1.2118956 -520.97963 0 1454000 -520.97963 -520.97963 -0.2929093 -0.52294397 0.26588108 -0.621665 -520.97963 0 1454100 -520.97963 -520.97963 -0.03632471 -0.034703796 -0.049430479 -0.024839854 -520.97963 0 1454200 -520.97963 -520.97963 4.5526066e-06 -0.0001582144 6.884416e-05 0.00010302806 -520.97963 0 1454298 -520.97963 -520.97963 2.1260859e-07 2.2183197e-07 2.6150039e-07 1.5449341e-07 -520.97963 0 Loop time of 0.906804 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.979459487 -520.979631574 -520.979631574 Force two-norm initial, final = 0.52347 2.85687e-10 Force max component initial, final = 0.40828 1.95684e-10 Final line search alpha, max atom move = 1 1.95684e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77859 | 0.77859 | 0.77859 | 0.0 | 85.86 Neigh | 0.018974 | 0.018974 | 0.018974 | 0.0 | 2.09 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 2.84 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.09 Other | | 0.08255 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1454298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454298 -520.96302 -520.96302 -137.25879 -119.83708 -343.34623 51.406946 -520.96302 0 1454300 -520.96303 -520.96303 -25.37265 -29.221551 -15.485949 -31.410451 -520.96303 0 1454400 -520.96313 -520.96313 -9.0664182 -19.591176 -5.6685216 -1.9395575 -520.96313 0 1454500 -520.96313 -520.96313 0.066147557 -0.3038496 0.31452101 0.18777126 -520.96313 0 1454600 -520.96313 -520.96313 -0.29266383 -0.31762365 -0.24025434 -0.3201135 -520.96313 0 1454700 -520.96313 -520.96313 -3.6434393e-05 0.00015998099 9.1208923e-05 -0.00036049309 -520.96313 0 1454800 -520.96313 -520.96313 9.4708108e-07 6.2031416e-07 3.0915092e-06 -8.7058012e-07 -520.96313 0 1454850 -520.96313 -520.96313 2.0323407e-08 1.7704552e-08 9.7779109e-09 3.348776e-08 -520.96313 0 Loop time of 0.708519 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.963019427 -520.963134436 -520.963134436 Force two-norm initial, final = 0.278431 3.19944e-11 Force max component initial, final = 0.256919 2.50563e-11 Final line search alpha, max atom move = 1 2.50563e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60008 | 0.60008 | 0.60008 | 0.0 | 84.69 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 3.34 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 2.89 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.06357 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 1454850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454850 -520.9575 -520.9575 44.576357 242.64831 -266.68241 157.76317 -520.9575 0 1454900 -520.95758 -520.95758 -2.1248524 4.8711415 5.6814957 -16.927194 -520.95758 0 1455000 -520.95758 -520.95758 -0.43652538 -0.28874118 -0.46357939 -0.55725557 -520.95758 0 1455100 -520.95758 -520.95758 -0.092427082 -0.0034454281 -0.24520911 -0.028626708 -520.95758 0 1455200 -520.95758 -520.95758 -0.0030148837 -0.035539613 0.020440667 0.0060542954 -520.95758 0 1455208 -520.95758 -520.95758 -0.057671038 -0.069264093 -0.056209943 -0.04753908 -520.95758 0 Loop time of 0.465551 on 1 procs for 358 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 = -520.957502445 -520.957581288 -520.957581288 Force two-norm initial, final = 0.295416 7.60956e-05 Force max component initial, final = 0.199553 5.18269e-05 Final line search alpha, max atom move = 1 5.18269e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39607 | 0.39607 | 0.39607 | 0.0 | 85.08 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 2.81 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 2.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.04219 | | | 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: 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 = 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 : 1455208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455208 -520.96363 -520.96363 128.44703 471.24954 -190.50277 104.59432 -520.96363 0 1455300 -520.96368 -520.96368 2.4540582 -0.40660661 5.5971485 2.1716327 -520.96368 0 1455400 -520.96368 -520.96368 1.602371 2.6206885 0.60843472 1.5779897 -520.96368 0 1455500 -520.96368 -520.96368 1.3173144 1.2512146 0.2964769 2.4042517 -520.96368 0 1455600 -520.96368 -520.96368 -0.21581087 -0.066947205 -0.27537094 -0.30511447 -520.96368 0 1455700 -520.96368 -520.96368 -0.032407731 0.056796691 -0.063417511 -0.090602374 -520.96368 0 1455800 -520.96368 -520.96368 -0.19997277 -0.11675182 -0.2222871 -0.26087939 -520.96368 0 1455900 -520.96368 -520.96368 0.00018813558 0.014362394 0.015436634 -0.029234621 -520.96368 0 1456000 -520.96368 -520.96368 9.5324125e-06 -8.1369172e-05 7.9435042e-06 0.00010202291 -520.96368 0 1456100 -520.96368 -520.96368 7.3821638e-08 6.7181339e-07 7.6556334e-07 -1.2159118e-06 -520.96368 0 1456200 -520.96368 -520.96368 4.7194322e-08 4.1346635e-08 3.8665826e-08 6.1570504e-08 -520.96368 0 1456212 -520.96368 -520.96368 3.8996685e-09 -5.6050135e-09 3.1710659e-08 -1.4406639e-08 -520.96368 0 Loop time of 1.25209 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.96363141 -520.963681076 -520.963681076 Force two-norm initial, final = 0.38875 2.96847e-11 Force max component initial, final = 0.352642 2.37328e-11 Final line search alpha, max atom move = 1 2.37328e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 2.77 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.09 Other | | 0.1172 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456212 -520.98168 -520.98168 149.91879 622.87816 -100.09528 -73.026521 -520.98168 0 1456300 -520.98184 -520.98184 -2.2835537 -3.7627934 -0.13570756 -2.9521601 -520.98184 0 1456400 -520.98184 -520.98184 3.3803842 2.0228255 4.4641619 3.6541653 -520.98184 0 1456500 -520.98184 -520.98184 1.3432601 2.8503172 -0.63896529 1.8184284 -520.98184 0 1456600 -520.98184 -520.98184 4.6639524 2.6857737 6.552582 4.7535013 -520.98184 0 1456700 -520.98184 -520.98184 -0.016001973 -0.012327918 0.0066260385 -0.04230404 -520.98184 0 1456800 -520.98184 -520.98184 -1.0456216e-05 0.00046055205 -9.1592709e-06 -0.00048276143 -520.98184 0 1456900 -520.98184 -520.98184 0.00013298889 0.00018842555 -9.8694486e-05 0.00030923562 -520.98184 0 1457000 -520.98184 -520.98184 3.5693063e-06 3.3280819e-06 3.4206329e-06 3.9592042e-06 -520.98184 0 1457087 -520.98184 -520.98184 -7.3247886e-08 -1.1850299e-07 -7.397409e-08 -2.7266578e-08 -520.98184 0 Loop time of 1.07972 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.981678526 -520.981841637 -520.981841637 Force two-norm initial, final = 0.477656 1.06841e-10 Force max component initial, final = 0.466125 8.86656e-11 Final line search alpha, max atom move = 1 8.86656e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94167 | 0.94167 | 0.94167 | 0.0 | 87.21 Neigh | 0.0061646 | 0.0061646 | 0.0061646 | 0.0 | 0.57 Comm | 0.03007 | 0.03007 | 0.03007 | 0.0 | 2.79 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.10 Other | | 0.1006 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1457087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457087 -521.01196 -521.01196 159.12386 750.82081 0.034845725 -273.48408 -521.01196 0 1457100 -521.01235 -521.01235 -210.49758 17.558033 -304.3363 -344.71448 -521.01235 0 1457200 -521.01243 -521.01243 -0.10325138 -0.28650036 -0.16582015 0.14256635 -521.01243 0 1457300 -521.01243 -521.01243 -0.46757046 -0.74575047 -0.26159006 -0.39537084 -521.01243 0 1457400 -521.01243 -521.01243 -0.42404263 -0.35756827 -0.2385825 -0.67597714 -521.01243 0 1457500 -521.01243 -521.01243 0.0023032301 -0.031820209 0.029063188 0.0096667117 -521.01243 0 1457600 -521.01243 -521.01243 -1.0534814e-06 3.0750082e-05 -9.3166731e-06 -2.4593853e-05 -521.01243 0 1457666 -521.01243 -521.01243 -3.5461834e-07 -4.9359398e-07 -4.2006861e-07 -1.5019243e-07 -521.01243 0 Loop time of 0.723774 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 = -521.011959864 -521.012432243 -521.012432243 Force two-norm initial, final = 0.603493 5.00053e-10 Force max component initial, final = 0.561872 3.69293e-10 Final line search alpha, max atom move = 1 3.69293e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61196 | 0.61196 | 0.61196 | 0.0 | 84.55 Neigh | 0.024982 | 0.024982 | 0.024982 | 0.0 | 3.45 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.93 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.06489 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1457666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457666 -521.05427 -521.05427 151.68437 820.15556 80.34978 -445.45222 -521.05427 0 1457700 -521.05513 -521.05513 -29.055566 9.1088834 -8.193581 -88.082001 -521.05513 0 1457800 -521.0552 -521.0552 -1.3687827 -3.5801057 -0.7208458 0.19460338 -521.0552 0 1457900 -521.05521 -521.05521 -0.4215807 -0.32436902 -0.73318059 -0.2071925 -521.05521 0 1458000 -521.05521 -521.05521 -0.18014996 0.026603478 -0.20426631 -0.36278707 -521.05521 0 1458100 -521.05521 -521.05521 0.0045710333 0.00094176039 0.04174664 -0.0289753 -521.05521 0 1458200 -521.05521 -521.05521 0.014199682 0.013747525 0.015465194 0.013386325 -521.05521 0 1458300 -521.05521 -521.05521 0.0024649654 0.0025682071 0.0025773722 0.0022493168 -521.05521 0 1458400 -521.05521 -521.05521 1.2515746e-05 2.6081967e-05 -5.4277487e-06 1.689302e-05 -521.05521 0 1458500 -521.05521 -521.05521 6.9301907e-09 1.6918348e-08 5.8186284e-09 -1.9464048e-09 -521.05521 0 1458512 -521.05521 -521.05521 8.5980103e-09 1.2388554e-08 7.6313057e-09 5.7741708e-09 -521.05521 0 Loop time of 1.09862 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 = -521.054271864 -521.055207563 -521.055207563 Force two-norm initial, final = 0.710592 1.67476e-11 Force max component initial, final = 0.613745 9.26819e-12 Final line search alpha, max atom move = 1 9.26819e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91133 | 0.91133 | 0.91133 | 0.0 | 82.95 Neigh | 0.054717 | 0.054717 | 0.054717 | 0.0 | 4.98 Comm | 0.03291 | 0.03291 | 0.03291 | 0.0 | 3.00 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.09 Other | | 0.09846 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 88 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 : 1458512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458512 -521.1069 -521.1069 85.610499 748.16125 109.86066 -601.19041 -521.1069 0 1458600 -521.10847 -521.10847 2.5502293 0.45159889 1.621032 5.578057 -521.10847 0 1458700 -521.10849 -521.10849 0.23800954 0.23558327 0.24125517 0.23719019 -521.10849 0 1458800 -521.10849 -521.10849 0.020777623 0.0046910158 -0.026441085 0.084082939 -521.10849 0 1458900 -521.10849 -521.10849 -0.010783014 0.0068786972 -0.014962471 -0.024265269 -521.10849 0 1459000 -521.10849 -521.10849 -0.0023296928 -0.00018072841 -0.0033436364 -0.0034647136 -521.10849 0 1459100 -521.10849 -521.10849 -0.0050909105 -0.00443202 -0.0052502952 -0.0055904165 -521.10849 0 1459200 -521.10849 -521.10849 -0.000907529 -0.00079278545 -0.00077402365 -0.0011557779 -521.10849 0 1459300 -521.10849 -521.10849 1.4988093e-07 1.4430896e-07 1.4789609e-07 1.5743774e-07 -521.10849 0 1459310 -521.10849 -521.10849 -2.1034472e-08 -4.5536568e-08 -3.8025385e-09 -1.376431e-08 -521.10849 0 Loop time of 1.02345 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.106895876 -521.108486607 -521.108486607 Force two-norm initial, final = 0.739532 4.02101e-11 Force max component initial, final = 0.559845 3.40649e-11 Final line search alpha, max atom move = 1 3.40649e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85481 | 0.85481 | 0.85481 | 0.0 | 83.52 Neigh | 0.044566 | 0.044566 | 0.044566 | 0.0 | 4.35 Comm | 0.030331 | 0.030331 | 0.030331 | 0.0 | 2.96 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.09261 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1459310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459310 -521.16641 -521.16641 -64.658414 500.57064 80.114282 -774.66016 -521.16641 0 1459400 -521.16895 -521.16895 -0.92148763 -1.5413348 0.12334641 -1.3464745 -521.16895 0 1459500 -521.16897 -521.16897 0.50163224 3.6867462 -0.62218011 -1.5596694 -521.16897 0 1459600 -521.16897 -521.16897 0.094013074 0.1303431 0.12643425 0.025261878 -521.16897 0 1459700 -521.16897 -521.16897 0.00028148619 0.048176391 -0.017314114 -0.030017818 -521.16897 0 1459708 -521.16897 -521.16897 -0.047215271 -0.04976768 -0.049107059 -0.042771075 -521.16897 0 Loop time of 0.543181 on 1 procs for 398 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 = -521.166407548 -521.168974487 -521.168974487 Force two-norm initial, final = 0.721538 6.53437e-05 Force max component initial, final = 0.579631 3.72272e-05 Final line search alpha, max atom move = 1 3.72272e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 79.25 Neigh | 0.048043 | 0.048043 | 0.048043 | 0.0 | 8.84 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 3.17 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04685 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1459708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459708 -521.22868 -521.22868 -274.52004 148.03907 11.660413 -983.2596 -521.22868 0 1459800 -521.23254 -521.23254 54.343381 10.685238 70.586865 81.758038 -521.23254 0 1459900 -521.23261 -521.23261 3.2558596 16.863937 -2.8694986 -4.22686 -521.23261 0 1460000 -521.23262 -521.23262 1.7831433 2.0551924 2.1201728 1.1740649 -521.23262 0 1460100 -521.23262 -521.23262 0.90795916 0.8183054 0.48311715 1.4224549 -521.23262 0 1460200 -521.23262 -521.23262 -0.0063747209 -0.0067473171 -0.0069775943 -0.0053992513 -521.23262 0 1460300 -521.23262 -521.23262 -3.979708e-08 -1.0230179e-07 -2.6693576e-07 2.4984631e-07 -521.23262 0 1460355 -521.23262 -521.23262 -4.6780383e-08 -5.637647e-08 -3.1106945e-08 -5.2857734e-08 -521.23262 0 Loop time of 0.879278 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.228682312 -521.232615762 -521.232615762 Force two-norm initial, final = 0.784849 7.76356e-11 Force max component initial, final = 0.73562 4.21652e-11 Final line search alpha, max atom move = 1 4.21652e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70477 | 0.70477 | 0.70477 | 0.0 | 80.15 Neigh | 0.069477 | 0.069477 | 0.069477 | 0.0 | 7.90 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 3.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.07679 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1460355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460355 -521.29035 -521.29035 -482.42819 -174.73167 -65.496911 -1207.056 -521.29035 0 1460400 -521.29558 -521.29558 -292.83148 -550.83935 -192.04468 -135.61042 -521.29558 0 1460500 -521.29587 -521.29587 20.486037 19.4128 15.655371 26.38994 -521.29587 0 1460600 -521.29588 -521.29588 -0.15486278 -0.9797756 -0.056708818 0.57189608 -521.29588 0 1460700 -521.29588 -521.29588 -0.03175959 -0.046486659 -0.086011192 0.037219082 -521.29588 0 1460744 -521.29588 -521.29588 -0.011685637 -0.064046255 0.1215804 -0.092591059 -521.29588 0 Loop time of 0.508786 on 1 procs for 389 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 = -521.290347968 -521.295875508 -521.295875508 Force two-norm initial, final = 0.959441 0.000124521 Force max component initial, final = 0.902875 9.09145e-05 Final line search alpha, max atom move = 1 9.09145e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40141 | 0.40141 | 0.40141 | 0.0 | 78.90 Neigh | 0.047962 | 0.047962 | 0.047962 | 0.0 | 9.43 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.04266 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1460744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460744 -521.34946 -521.34946 -632.73168 -356.66231 -136.92273 -1404.61 -521.34946 0 1460800 -521.3561 -521.3561 -357.07469 -252.64296 -424.77108 -393.81002 -521.3561 0 1460900 -521.35641 -521.35641 -37.143723 -17.482534 -58.346108 -35.602529 -521.35641 0 1461000 -521.35643 -521.35643 -4.7592706 -10.320359 -7.8514397 3.893987 -521.35643 0 1461100 -521.35643 -521.35643 -0.11942822 -0.11348609 -0.11574167 -0.12905689 -521.35643 0 1461200 -521.35643 -521.35643 1.9982412e-05 -0.00020240764 -0.00032928398 0.00059163885 -521.35643 0 1461300 -521.35643 -521.35643 8.8127278e-08 -1.1206195e-06 4.4908859e-08 1.3400925e-06 -521.35643 0 1461374 -521.35643 -521.35643 1.3369426e-08 -9.8824775e-09 1.3044551e-08 3.6946205e-08 -521.35643 0 Loop time of 0.860583 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.349461947 -521.356426597 -521.356426597 Force two-norm initial, final = 1.13572 3.29366e-11 Force max component initial, final = 1.05037 2.76307e-11 Final line search alpha, max atom move = 1 2.76307e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68907 | 0.68907 | 0.68907 | 0.0 | 80.07 Neigh | 0.068415 | 0.068415 | 0.068415 | 0.0 | 7.95 Comm | 0.026858 | 0.026858 | 0.026858 | 0.0 | 3.12 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.07536 | | | 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: 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 = 112 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 : 1461374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461374 -521.40531 -521.40531 -689.04946 -331.92684 -195.27862 -1539.9429 -521.40531 0 1461400 -521.41222 -521.41222 235.71589 40.83513 323.5873 342.72524 -521.41222 0 1461500 -521.41311 -521.41311 -118.52149 -47.113353 -115.96745 -192.48367 -521.41311 0 1461600 -521.41313 -521.41313 -0.58880121 -2.4227804 5.1243286 -4.4679518 -521.41313 0 1461700 -521.41313 -521.41313 -0.029964247 -0.40445823 0.33888445 -0.024318955 -521.41313 0 1461800 -521.41313 -521.41313 0.24509039 0.38037645 0.23577742 0.11911729 -521.41313 0 1461900 -521.41313 -521.41313 -0.091491098 0.037723228 -0.17020946 -0.14198707 -521.41313 0 1462000 -521.41313 -521.41313 0.0094674627 -0.045207381 0.07426402 -0.00065425048 -521.41313 0 1462100 -521.41313 -521.41313 0.079338498 0.080790081 0.079806767 0.077418647 -521.41313 0 1462200 -521.41313 -521.41313 -0.00026434877 -0.00066727358 0.00010622135 -0.00023199408 -521.41313 0 1462258 -521.41313 -521.41313 4.3020194e-07 4.3277583e-07 5.8206494e-07 2.7576507e-07 -521.41313 0 Loop time of 1.16788 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.405314118 -521.413128203 -521.413128203 Force two-norm initial, final = 1.23366 1.64516e-09 Force max component initial, final = 1.15121 4.35122e-10 Final line search alpha, max atom move = 1 4.35122e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96851 | 0.96851 | 0.96851 | 0.0 | 82.93 Neigh | 0.057369 | 0.057369 | 0.057369 | 0.0 | 4.91 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.98 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.09 Other | | 0.1059 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1462258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462258 -521.45833 -521.45833 -722.42044 -247.25599 -245.05458 -1674.9507 -521.45833 0 1462300 -521.46625 -521.46625 119.00232 244.16026 80.689017 32.157676 -521.46625 0 1462400 -521.46666 -521.46666 32.239759 45.888345 33.261566 17.569368 -521.46666 0 1462500 -521.46667 -521.46667 2.4363805 1.8601969 2.4549722 2.9939723 -521.46667 0 1462600 -521.46667 -521.46667 -0.010608163 0.22853625 -0.28368245 0.023321716 -521.46667 0 1462700 -521.46667 -521.46667 -0.0040237162 -0.0043893831 -0.0038104204 -0.0038713451 -521.46667 0 1462775 -521.46667 -521.46667 0.00014718287 -0.00010619818 0.00030747059 0.00024027621 -521.46667 0 Loop time of 0.712063 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.458333342 -521.466667254 -521.466667254 Force two-norm initial, final = 1.32231 3.17456e-07 Force max component initial, final = 1.25173 2.29684e-07 Final line search alpha, max atom move = 1 2.29684e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56077 | 0.56077 | 0.56077 | 0.0 | 78.75 Neigh | 0.067222 | 0.067222 | 0.067222 | 0.0 | 9.44 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 3.17 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.06079 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 120 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 : 1462775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462775 -521.51194 -521.51194 -910.93985 -504.2935 -298.85493 -1929.6711 -521.51194 0 1462800 -521.52013 -521.52013 86.985648 669.75262 -207.6652 -201.13048 -521.52013 0 1462900 -521.52135 -521.52135 16.065289 76.001858 -44.355978 16.549988 -521.52135 0 1463000 -521.52138 -521.52138 8.1287894 13.471462 5.0746317 5.8402747 -521.52138 0 1463100 -521.52139 -521.52139 0.95236205 2.2018075 1.4244955 -0.76921682 -521.52139 0 1463200 -521.52139 -521.52139 -0.90448923 -0.49450857 -0.66282724 -1.5561319 -521.52139 0 1463300 -521.52139 -521.52139 -0.015573044 -0.0031301888 -0.0092607559 -0.034328186 -521.52139 0 1463400 -521.52139 -521.52139 -0.00040831154 -0.00095067396 -0.00031431512 4.0054458e-05 -521.52139 0 1463406 -521.52139 -521.52139 -0.00063805188 0.00085542364 -0.0012232168 -0.0015463625 -521.52139 0 Loop time of 0.857894 on 1 procs for 631 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 = -521.511937923 -521.521391137 -521.521391137 Force two-norm initial, final = 1.54509 1.7076e-06 Force max component initial, final = 1.44158 1.1554e-06 Final line search alpha, max atom move = 1 1.1554e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66538 | 0.66538 | 0.66538 | 0.0 | 77.56 Neigh | 0.091986 | 0.091986 | 0.091986 | 0.0 | 10.72 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 3.24 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.08 Other | | 0.07183 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463406 -521.57417 -521.57417 -1265.738 -1228.9356 -347.5411 -2220.7373 -521.57417 0 1463500 -521.58478 -521.58478 25.691357 -90.508605 -68.2167 235.79938 -521.58478 0 1463600 -521.58483 -521.58483 -0.22165068 -0.46779583 -0.70228948 0.50513327 -521.58483 0 1463700 -521.58483 -521.58483 0.90166118 0.255396 2.0023052 0.44728232 -521.58483 0 1463800 -521.58483 -521.58483 0.14002808 0.15113445 0.15866608 0.11028371 -521.58483 0 1463900 -521.58483 -521.58483 0.11669321 0.050857874 0.12924194 0.16997983 -521.58483 0 1463990 -521.58483 -521.58483 0.37956529 0.44347575 0.33195886 0.36326125 -521.58483 0 Loop time of 0.79679 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 = -521.574167583 -521.584834172 -521.584834172 Force two-norm initial, final = 1.94533 0.000506372 Force max component initial, final = 1.65833 0.000331049 Final line search alpha, max atom move = 1 0.000331049 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63592 | 0.63592 | 0.63592 | 0.0 | 79.81 Neigh | 0.065218 | 0.065218 | 0.065218 | 0.0 | 8.19 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 3.17 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06959 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463990 -521.64859 -521.64859 -1401.0822 -1735.1493 -332.34511 -2135.7521 -521.64859 0 1464000 -521.65498 -521.65498 -1894.0828 -1971.6717 -2440.069 -1270.5078 -521.65498 0 1464100 -521.65728 -521.65728 -1.2322378 37.236706 -47.706324 6.7729051 -521.65728 0 1464200 -521.65731 -521.65731 -10.054572 -7.3794209 -10.409512 -12.374783 -521.65731 0 1464300 -521.65731 -521.65731 -0.0045658238 0.032925671 -0.075091916 0.028468774 -521.65731 0 1464400 -521.65731 -521.65731 -4.8736612e-05 -1.606081e-05 -3.3723187e-05 -9.642584e-05 -521.65731 0 1464500 -521.65731 -521.65731 9.3381443e-08 6.2787202e-08 1.6287098e-07 5.4486145e-08 -521.65731 0 1464581 -521.65731 -521.65731 -1.1912513e-08 -1.0796594e-08 -1.6525911e-08 -8.4150339e-09 -521.65731 0 Loop time of 0.769384 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 = -521.648590234 -521.657307553 -521.657307553 Force two-norm initial, final = 2.09419 1.76403e-11 Force max component initial, final = 1.59403 1.23246e-11 Final line search alpha, max atom move = 1 1.23246e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63497 | 0.63497 | 0.63497 | 0.0 | 82.53 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 5.40 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 3.04 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06862 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1464581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464581 -521.7178 -521.7178 -970.72503 -1302.7507 -198.39047 -1411.0339 -521.7178 0 1464600 -521.72105 -521.72105 2.3793736 59.824196 -16.310328 -36.375746 -521.72105 0 1464700 -521.72144 -521.72144 -19.134556 -17.950898 -21.702991 -17.74978 -521.72144 0 1464800 -521.72146 -521.72146 -3.420242 -6.1941992 -5.784554 1.7180272 -521.72146 0 1464900 -521.72146 -521.72146 -1.6027735 -1.2997359 -2.0407738 -1.4678109 -521.72146 0 1465000 -521.72146 -521.72146 -0.0070332113 0.0001866189 -0.013221015 -0.0080652377 -521.72146 0 1465100 -521.72146 -521.72146 -0.00040902908 -0.0013134431 -0.0022631755 0.0023495314 -521.72146 0 1465200 -521.72146 -521.72146 4.4708333e-05 2.9241303e-06 -0.00010610794 0.00023730881 -521.72146 0 1465300 -521.72146 -521.72146 -1.7122752e-05 -7.329275e-05 4.5624796e-05 -2.37003e-05 -521.72146 0 1465311 -521.72146 -521.72146 1.7067162e-05 1.9039269e-05 4.2434386e-06 2.791878e-05 -521.72146 0 Loop time of 0.934591 on 1 procs for 730 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 = -521.717797215 -521.721456505 -521.721456505 Force two-norm initial, final = 1.45724 2.54484e-08 Force max component initial, final = 1.05262 2.08268e-08 Final line search alpha, max atom move = 1 2.08268e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76899 | 0.76899 | 0.76899 | 0.0 | 82.28 Neigh | 0.052418 | 0.052418 | 0.052418 | 0.0 | 5.61 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 3.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.08337 | | | 8.92 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 = 91 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 : 1465311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465311 -521.75267 -521.75267 -241.69854 -339.16209 13.845574 -399.77911 -521.75267 0 1465400 -521.75311 -521.75311 5.8702776 30.705873 -10.810853 -2.284187 -521.75311 0 1465500 -521.75312 -521.75312 0.80999456 0.95959622 1.7058511 -0.23546361 -521.75312 0 1465600 -521.75312 -521.75312 0.024141964 0.018005934 0.031960382 0.022459576 -521.75312 0 1465700 -521.75312 -521.75312 2.3717361e-05 -0.00038203679 -0.00019797004 0.00065115891 -521.75312 0 1465800 -521.75312 -521.75312 4.7572407e-08 4.5105231e-08 5.1983855e-08 4.5628135e-08 -521.75312 0 1465833 -521.75312 -521.75312 -3.0143719e-09 -2.179811e-08 6.111325e-09 6.643669e-09 -521.75312 0 Loop time of 0.665092 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.752666196 -521.753123338 -521.753123338 Force two-norm initial, final = 0.399234 2.4325e-11 Force max component initial, final = 0.298143 1.62561e-11 Final line search alpha, max atom move = 1 1.62561e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55504 | 0.55504 | 0.55504 | 0.0 | 83.45 Neigh | 0.028936 | 0.028936 | 0.028936 | 0.0 | 4.35 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.06035 | | | 9.07 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 = 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 : 1465833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465833 -521.74063 -521.74063 347.18913 354.99278 232.30071 454.2739 -521.74063 0 1465900 -521.74108 -521.74108 -62.370465 -48.036511 -85.09351 -53.981374 -521.74108 0 1466000 -521.7411 -521.7411 21.431205 -1.6819512 51.36753 14.608035 -521.7411 0 1466082 -521.7411 -521.7411 -0.0010488137 -0.00080209073 -0.0016453341 -0.00069901623 -521.7411 0 Loop time of 0.364164 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.740626783 -521.74109721 -521.74109721 Force two-norm initial, final = 0.47153 4.00784e-06 Force max component initial, final = 0.33876 1.22708e-06 Final line search alpha, max atom move = 1 1.22708e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28197 | 0.28197 | 0.28197 | 0.0 | 77.43 Neigh | 0.038786 | 0.038786 | 0.038786 | 0.0 | 10.65 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 3.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.09 Other | | 0.03111 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 67 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 : 1466082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466082 -521.77909 -521.77909 -537.95299 -237.98125 -597.44565 -778.43208 -521.77909 0 1466100 -521.77998 -521.77998 -241.78606 -258.8725 -260.99433 -205.49134 -521.77998 0 1466200 -521.78008 -521.78008 0.26730512 0.62755709 -0.76332155 0.93767982 -521.78008 0 1466300 -521.78008 -521.78008 -0.056490197 0.16957763 -0.58221435 0.24316613 -521.78008 0 1466400 -521.78008 -521.78008 -0.11273892 -0.13080852 -0.15404731 -0.05336094 -521.78008 0 1466500 -521.78008 -521.78008 0.001378721 0.0028751302 -0.0012533432 0.002514376 -521.78008 0 1466600 -521.78008 -521.78008 -4.6001805e-07 1.8814205e-05 5.539748e-06 -2.5734007e-05 -521.78008 0 1466684 -521.78008 -521.78008 3.2841211e-09 -6.3214045e-08 -1.6210693e-08 8.9277101e-08 -521.78008 0 Loop time of 0.767862 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.779092759 -521.780083501 -521.780083501 Force two-norm initial, final = 0.763573 8.57306e-11 Force max component initial, final = 0.580547 6.65817e-11 Final line search alpha, max atom move = 1 6.65817e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64103 | 0.64103 | 0.64103 | 0.0 | 83.48 Neigh | 0.031943 | 0.031943 | 0.031943 | 0.0 | 4.16 Comm | 0.02318 | 0.02318 | 0.02318 | 0.0 | 3.02 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.07081 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466684 -521.72233 -521.72233 590.16404 540.55593 314.53826 915.39792 -521.72233 0 1466700 -521.72356 -521.72356 45.434356 30.454448 36.411139 69.43748 -521.72356 0 1466800 -521.7238 -521.7238 7.7882461 12.733572 13.873091 -3.2419241 -521.7238 0 1466900 -521.72381 -521.72381 -0.92163218 -0.81575139 -1.3376661 -0.61147908 -521.72381 0 1467000 -521.72381 -521.72381 -0.82599193 -0.53968656 -1.0542755 -0.88401377 -521.72381 0 1467100 -521.72381 -521.72381 -0.0008392419 -0.001640415 -0.00087656275 -7.4788938e-07 -521.72381 0 1467200 -521.72381 -521.72381 -1.3144911e-06 -6.0352434e-06 -9.9505968e-07 3.0868298e-06 -521.72381 0 1467243 -521.72381 -521.72381 -1.268751e-07 -1.0364622e-07 -1.3957747e-07 -1.3740162e-07 -521.72381 0 Loop time of 0.746618 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.722329166 -521.723810335 -521.723810335 Force two-norm initial, final = 0.840876 1.67905e-10 Force max component initial, final = 0.682597 1.04104e-10 Final line search alpha, max atom move = 1 1.04104e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60158 | 0.60158 | 0.60158 | 0.0 | 80.57 Neigh | 0.056344 | 0.056344 | 0.056344 | 0.0 | 7.55 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 3.12 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06467 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1467243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467243 -521.63889 -521.63889 878.46235 672.63279 575.3639 1387.3903 -521.63889 0 1467300 -521.64216 -521.64216 -28.959677 -26.175911 -44.867853 -15.835268 -521.64216 0 1467400 -521.64222 -521.64222 -0.65550694 0.11306478 -0.22813266 -1.8514529 -521.64222 0 1467500 -521.64222 -521.64222 -0.13699357 -0.10284579 -0.18994781 -0.1181871 -521.64222 0 1467600 -521.64222 -521.64222 -0.015786419 0.0001963144 -0.025586749 -0.021968823 -521.64222 0 1467700 -521.64222 -521.64222 -8.8037214e-06 5.7872853e-06 -1.0071958e-05 -2.2126491e-05 -521.64222 0 1467728 -521.64222 -521.64222 1.0472131e-07 -9.414864e-08 3.7352932e-07 3.4783261e-08 -521.64222 0 Loop time of 0.660641 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 = -521.638889575 -521.642218575 -521.642218575 Force two-norm initial, final = 1.24641 3.06181e-10 Force max component initial, final = 1.03473 2.78675e-10 Final line search alpha, max atom move = 1 2.78675e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 79.97 Neigh | 0.053531 | 0.053531 | 0.053531 | 0.0 | 8.10 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.05753 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467728 -521.5512 -521.5512 1086.7967 796.28485 777.49857 1686.6065 -521.5512 0 1467800 -521.55607 -521.55607 -74.22769 -209.84794 -36.786496 23.951368 -521.55607 0 1467900 -521.55618 -521.55618 -2.3632817 -2.8402028 -2.6482928 -1.6013496 -521.55618 0 1468000 -521.55618 -521.55618 -0.14609402 -0.31064135 -0.35191618 0.22427547 -521.55618 0 1468100 -521.55618 -521.55618 -0.03079168 0.0086278996 -0.063900599 -0.03710234 -521.55618 0 1468200 -521.55618 -521.55618 -0.00017183916 0.00047157257 -0.0018153696 0.00082827954 -521.55618 0 1468300 -521.55618 -521.55618 -1.0496181e-07 -1.5838341e-07 -4.6193723e-08 -1.1030831e-07 -521.55618 0 1468370 -521.55618 -521.55618 -5.4090111e-08 -9.8337697e-08 -6.7322188e-08 3.3895535e-09 -521.55618 0 Loop time of 0.862507 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.551197381 -521.556182322 -521.556182322 Force two-norm initial, final = 1.5275 8.92413e-11 Force max component initial, final = 1.25826 7.33904e-11 Final line search alpha, max atom move = 1 7.33904e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6969 | 0.6969 | 0.6969 | 0.0 | 80.80 Neigh | 0.061942 | 0.061942 | 0.061942 | 0.0 | 7.18 Comm | 0.026726 | 0.026726 | 0.026726 | 0.0 | 3.10 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.07606 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1468370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468370 -521.4759 -521.4759 1104.4545 798.39872 822.9574 1692.0074 -521.4759 0 1468400 -521.48036 -521.48036 158.29125 359.30614 -35.328839 150.89645 -521.48036 0 1468500 -521.48106 -521.48106 -6.4079958 -12.032222 -0.17109293 -7.0206726 -521.48106 0 1468600 -521.48108 -521.48108 -1.0140458 0.53872827 -1.5684529 -2.0124128 -521.48108 0 1468700 -521.48108 -521.48108 0.8095892 0.53386373 1.5062984 0.38860548 -521.48108 0 1468800 -521.48108 -521.48108 -0.010503115 0.25383056 -0.16329116 -0.12204875 -521.48108 0 1468900 -521.48108 -521.48108 -1.6876269e-06 -3.3065081e-05 -4.2806642e-06 3.2282864e-05 -521.48108 0 1469000 -521.48108 -521.48108 -9.4554703e-08 -7.1488764e-08 -1.757898e-07 -3.6385544e-08 -521.48108 0 1469004 -521.48108 -521.48108 -1.079971e-09 4.3204173e-10 2.5012564e-09 -6.1732111e-09 -521.48108 0 Loop time of 0.876085 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.47590438 -521.481077954 -521.481077954 Force two-norm initial, final = 1.54346 1.3305e-11 Force max component initial, final = 1.2628 4.6074e-12 Final line search alpha, max atom move = 1 4.6074e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69758 | 0.69758 | 0.69758 | 0.0 | 79.62 Neigh | 0.074895 | 0.074895 | 0.074895 | 0.0 | 8.55 Comm | 0.027511 | 0.027511 | 0.027511 | 0.0 | 3.14 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.07522 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 122 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 : 1469004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469004 -521.41816 -521.41816 888.77894 586.88453 701.35485 1378.0974 -521.41816 0 1469100 -521.42173 -521.42173 3.9509332 23.950898 -19.700972 7.6028733 -521.42173 0 1469200 -521.42176 -521.42176 -0.21331002 -3.3462587 2.5178068 0.18852182 -521.42176 0 1469300 -521.42176 -521.42176 0.6798395 0.063193519 1.1660417 0.81028325 -521.42176 0 1469400 -521.42176 -521.42176 -0.058316944 0.039048429 -0.099110309 -0.11488895 -521.42176 0 1469415 -521.42176 -521.42176 -0.015165154 -0.016710742 -0.015812277 -0.012972444 -521.42176 0 Loop time of 0.607451 on 1 procs for 411 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.418164599 -521.421759109 -521.421759109 Force two-norm initial, final = 1.24904 2.35289e-05 Force max component initial, final = 1.02899 1.24822e-05 Final line search alpha, max atom move = 1 1.24822e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46987 | 0.46987 | 0.46987 | 0.0 | 77.35 Neigh | 0.066717 | 0.066717 | 0.066717 | 0.0 | 10.98 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 3.20 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.08 Other | | 0.05084 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469415 -521.37374 -521.37374 560.94836 258.9028 515.82538 908.1169 -521.37374 0 1469500 -521.37539 -521.37539 -29.902816 -59.711319 -30.955282 0.95815138 -521.37539 0 1469600 -521.37539 -521.37539 0.79274179 0.80143345 0.78673854 0.79005338 -521.37539 0 1469700 -521.37539 -521.37539 0.0052512882 0.032559468 -0.023105133 0.0062995299 -521.37539 0 1469800 -521.37539 -521.37539 0.00036153507 0.0016956713 -0.00027944925 -0.00033161681 -521.37539 0 1469900 -521.37539 -521.37539 -0.00022412114 -0.00028404325 -0.00017175545 -0.00021656471 -521.37539 0 1470000 -521.37539 -521.37539 -0.00013262542 -0.00011687881 -0.00012393375 -0.00015706368 -521.37539 0 1470100 -521.37539 -521.37539 2.4091574e-08 1.01201e-07 1.1529977e-06 -1.181924e-06 -521.37539 0 1470143 -521.37539 -521.37539 -5.5020555e-08 -5.9003256e-08 -6.3646252e-08 -4.2412158e-08 -521.37539 0 Loop time of 0.91799 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.37374255 -521.375391897 -521.375391897 Force two-norm initial, final = 0.813036 1.24086e-10 Force max component initial, final = 0.678325 4.75509e-11 Final line search alpha, max atom move = 1 4.75509e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78502 | 0.78502 | 0.78502 | 0.0 | 85.51 Neigh | 0.022392 | 0.022392 | 0.022392 | 0.0 | 2.44 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 2.86 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.08328 | | | 9.07 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: 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 = 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 : 1470143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470143 -521.33742 -521.33742 279.0387 -14.247721 365.18747 486.17635 -521.33742 0 1470200 -521.33788 -521.33788 2.3315794 -6.1081245 -2.6228869 15.72575 -521.33788 0 1470300 -521.33791 -521.33791 -0.39675821 -0.60677609 0.028664586 -0.61216311 -521.33791 0 1470400 -521.33791 -521.33791 -0.78083663 -0.94926725 -1.4683863 0.075143679 -521.33791 0 1470500 -521.33791 -521.33791 -0.17172408 2.4884186 -2.2673839 -0.73620698 -521.33791 0 1470600 -521.33791 -521.33791 -0.15598452 -0.26264446 -0.096894959 -0.10841415 -521.33791 0 1470700 -521.33791 -521.33791 0.00019458199 -0.24848597 0.1998939 0.049175821 -521.33791 0 1470800 -521.33791 -521.33791 0.0056719477 0.0042022273 0.0041980982 0.0086155174 -521.33791 0 1470900 -521.33791 -521.33791 9.7885366e-06 9.7988238e-06 9.1281624e-06 1.0438624e-05 -521.33791 0 1471000 -521.33791 -521.33791 -2.7418459e-08 -1.2361372e-08 3.0201855e-08 -1.0009586e-07 -521.33791 0 1471008 -521.33791 -521.33791 3.1063359e-09 -3.5062357e-08 8.4944585e-08 -4.056322e-08 -521.33791 0 Loop time of 1.11161 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.337423126 -521.337908028 -521.337908028 Force two-norm initial, final = 0.458798 7.52701e-11 Force max component initial, final = 0.363245 6.34703e-11 Final line search alpha, max atom move = 1 6.34703e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93944 | 0.93944 | 0.93944 | 0.0 | 84.51 Neigh | 0.038534 | 0.038534 | 0.038534 | 0.0 | 3.47 Comm | 0.032141 | 0.032141 | 0.032141 | 0.0 | 2.89 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.1003 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1471008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471008 -521.30728 -521.30728 104.8854 -156.63313 256.60529 214.68405 -521.30728 0 1471100 -521.30736 -521.30736 -0.3674993 -0.49488233 -1.4851415 0.87752593 -521.30736 0 1471200 -521.30736 -521.30736 1.0841899 1.7490388 1.981944 -0.47841298 -521.30736 0 1471300 -521.30736 -521.30736 0.038983245 0.13884738 -0.090691336 0.068793686 -521.30736 0 1471400 -521.30736 -521.30736 -1.8152673e-06 -7.1791262e-06 3.0501619e-07 1.4283081e-06 -521.30736 0 1471493 -521.30736 -521.30736 2.5527826e-08 4.970861e-08 7.7385286e-08 -5.0510419e-08 -521.30736 0 Loop time of 0.617938 on 1 procs for 485 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 = -521.307283616 -521.307361953 -521.307361953 Force two-norm initial, final = 0.276845 8.19054e-11 Force max component initial, final = 0.191747 5.78247e-11 Final line search alpha, max atom move = 1 5.78247e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53272 | 0.53272 | 0.53272 | 0.0 | 86.21 Neigh | 0.010036 | 0.010036 | 0.010036 | 0.0 | 1.62 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.09 Other | | 0.05702 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471493 -521.28436 -521.28436 33.134158 -168.15828 155.8347 111.72605 -521.28436 0 1471500 -521.28441 -521.28441 -102.0645 -94.169241 -113.3616 -98.662655 -521.28441 0 1471600 -521.28441 -521.28441 0.28217369 0.50927403 0.10044138 0.23680567 -521.28441 0 1471700 -521.28441 -521.28441 -0.16315532 -0.14133295 -0.12673615 -0.22139686 -521.28441 0 1471768 -521.28441 -521.28441 -0.0065747147 0.22032295 -0.088284565 -0.15176253 -521.28441 0 Loop time of 0.350075 on 1 procs for 275 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.28436344 -521.284410057 -521.284410057 Force two-norm initial, final = 0.192831 0.000254317 Force max component initial, final = 0.125662 0.000164656 Final line search alpha, max atom move = 1 0.000164656 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30448 | 0.30448 | 0.30448 | 0.0 | 86.98 Neigh | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 0.76 Comm | 0.0097861 | 0.0097861 | 0.0097861 | 0.0 | 2.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.03275 | | | 9.36 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 = 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 : 1471768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471768 -521.27138 -521.27138 23.006141 -96.177612 28.410243 136.78579 -521.27138 0 1471800 -521.27153 -521.27153 3.7906365 3.6775527 3.9057664 3.7885904 -521.27153 0 1471900 -521.27153 -521.27153 0.046156758 0.75306813 -0.20004748 -0.41455038 -521.27153 0 1471959 -521.27153 -521.27153 0.26164238 0.36086548 0.22832954 0.19573211 -521.27153 0 Loop time of 0.248422 on 1 procs for 191 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271383235 -521.271530296 -521.271530296 Force two-norm initial, final = 0.138612 0.000351293 Force max component initial, final = 0.102218 0.00026968 Final line search alpha, max atom move = 1 0.00026968 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20954 | 0.20954 | 0.20954 | 0.0 | 84.35 Neigh | 0.0090675 | 0.0090675 | 0.0090675 | 0.0 | 3.65 Comm | 0.0073109 | 0.0073109 | 0.0073109 | 0.0 | 2.94 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.08 Other | | 0.02225 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1471959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471959 -521.27126 -521.27126 17.964426 -17.465844 -129.81502 201.17415 -521.27126 0 1472000 -521.27155 -521.27155 -0.57615495 -3.839777 2.4598426 -0.34853046 -521.27155 0 1472100 -521.27155 -521.27155 1.1179952 0.71682457 1.3392147 1.2979463 -521.27155 0 1472200 -521.27155 -521.27155 0.092521043 0.1143107 0.14375463 0.019497804 -521.27155 0 1472300 -521.27155 -521.27155 0.063882326 0.040399175 0.079001166 0.072246636 -521.27155 0 1472400 -521.27155 -521.27155 2.0971045e-05 0.00071655492 -0.00078102303 0.00012738125 -521.27155 0 1472500 -521.27155 -521.27155 2.8110057e-08 -5.7504226e-08 8.0031122e-08 6.1803276e-08 -521.27155 0 1472538 -521.27155 -521.27155 -2.227293e-07 -2.1678201e-07 -1.9980842e-07 -2.5159748e-07 -521.27155 0 Loop time of 0.740511 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271257402 -521.271554838 -521.271554838 Force two-norm initial, final = 0.196422 2.95176e-10 Force max component initial, final = 0.150333 1.87999e-10 Final line search alpha, max atom move = 1 1.87999e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63381 | 0.63381 | 0.63381 | 0.0 | 85.59 Neigh | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.26 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.0678 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1472538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472538 -521.285 -521.285 -21.03772 1.2716049 -273.46479 209.08002 -521.285 0 1472600 -521.28546 -521.28546 0.95776952 -0.26529912 2.4153019 0.72330581 -521.28546 0 1472700 -521.28546 -521.28546 0.11584828 0.17602486 -0.04215555 0.21367553 -521.28546 0 1472800 -521.28546 -521.28546 0.094672689 -0.016634774 0.071968399 0.22868444 -521.28546 0 1472900 -521.28546 -521.28546 0.015659269 0.021878599 0.015973767 0.0091254408 -521.28546 0 1473000 -521.28546 -521.28546 6.8268622e-06 6.1123679e-05 -2.0707537e-05 -1.9935556e-05 -521.28546 0 1473100 -521.28546 -521.28546 -3.1206259e-08 -4.9792032e-08 -2.3545302e-08 -2.0281443e-08 -521.28546 0 1473163 -521.28546 -521.28546 -4.8561156e-08 -4.6349315e-08 -4.7836614e-08 -5.1497539e-08 -521.28546 0 Loop time of 0.805091 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 = -521.284998042 -521.285461395 -521.285461395 Force two-norm initial, final = 0.275445 6.31257e-11 Force max component initial, final = 0.20435 3.84784e-11 Final line search alpha, max atom move = 1 3.84784e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69986 | 0.69986 | 0.69986 | 0.0 | 86.93 Neigh | 0.0078197 | 0.0078197 | 0.0078197 | 0.0 | 0.97 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.09 Other | | 0.07409 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 1473163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473163 -521.30939 -521.30939 -97.235953 -68.035198 -348.44003 124.76737 -521.30939 0 1473200 -521.30998 -521.30998 -8.3528256 -18.609764 -4.4784213 -1.9702916 -521.30998 0 1473300 -521.30999 -521.30999 -2.6875667 -2.6291857 -2.3123659 -3.1211486 -521.30999 0 1473400 -521.30999 -521.30999 -0.11506309 0.082176027 -1.9264456 1.4990803 -521.30999 0 1473500 -521.30999 -521.30999 -0.33295405 -0.081673598 -0.36595634 -0.55123221 -521.30999 0 1473600 -521.30999 -521.30999 -0.20606615 -0.30661793 -0.26833198 -0.043248533 -521.30999 0 1473700 -521.30999 -521.30999 -0.13999593 -0.035118169 -0.14577927 -0.23909035 -521.30999 0 1473800 -521.30999 -521.30999 -0.05369868 -0.011782735 -0.055082903 -0.0942304 -521.30999 0 1473900 -521.30999 -521.30999 -0.0060246255 0.039816824 -0.087132959 0.029242259 -521.30999 0 1474000 -521.30999 -521.30999 8.6354165e-06 -2.6621431e-05 6.0610273e-05 -8.0825921e-06 -521.30999 0 1474100 -521.30999 -521.30999 1.5972848e-06 4.0155817e-08 1.8490349e-06 2.9026637e-06 -521.30999 0 1474200 -521.30999 -521.30999 -8.6558466e-09 -5.1233796e-08 4.5023647e-08 -1.9757391e-08 -521.30999 0 1474217 -521.30999 -521.30999 5.0501446e-08 1.6894759e-07 -4.4174947e-08 2.6731692e-08 -521.30999 0 Loop time of 1.35155 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.30939086 -521.30998988 -521.30998988 Force two-norm initial, final = 0.301194 1.32272e-10 Force max component initial, final = 0.260366 1.26235e-10 Final line search alpha, max atom move = 1 1.26235e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 86.11 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 1.83 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 2.84 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.09 Other | | 0.1231 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 : 1474217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474217 -521.3364 -521.3364 -175.19417 -184.92066 -337.21937 -3.4424613 -521.3364 0 1474300 -521.33698 -521.33698 -0.7795314 -5.7707482 3.6507529 -0.21859886 -521.33698 0 1474400 -521.33699 -521.33699 -0.091809478 0.33339907 -1.5169198 0.90809227 -521.33699 0 1474500 -521.33699 -521.33699 -0.11081615 -0.085935707 -0.13810576 -0.10840699 -521.33699 0 1474600 -521.33699 -521.33699 -0.16900234 -0.17454855 -0.17811808 -0.15434038 -521.33699 0 1474700 -521.33699 -521.33699 8.1581525e-07 9.0110533e-06 2.5970343e-06 -9.1606419e-06 -521.33699 0 1474800 -521.33699 -521.33699 1.3918933e-07 1.1792401e-07 1.0911998e-07 1.9052399e-07 -521.33699 0 1474817 -521.33699 -521.33699 1.2131718e-08 7.8973083e-09 2.0723592e-08 7.774253e-09 -521.33699 0 Loop time of 0.767597 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.336396234 -521.336990401 -521.336990401 Force two-norm initial, final = 0.305243 2.54281e-11 Force max component initial, final = 0.251963 1.54839e-11 Final line search alpha, max atom move = 1 1.54839e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66 | 0.66 | 0.66 | 0.0 | 85.98 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 1.95 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.82 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.07012 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1474817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474817 -521.3552 -521.3552 -188.4297 -226.75891 -256.05842 -82.471772 -521.3552 0 1474900 -521.35555 -521.35555 -0.6438964 -0.54256723 -1.1190728 -0.27004922 -521.35555 0 1475000 -521.35555 -521.35555 1.2306917 2.9759343 0.56217028 0.15397045 -521.35555 0 1475100 -521.35555 -521.35555 0.50572898 -0.15687987 0.77926109 0.89480572 -521.35555 0 1475200 -521.35555 -521.35555 0.22996272 0.33032405 -0.13683566 0.49639977 -521.35555 0 1475245 -521.35555 -521.35555 -0.0069007786 -0.0086907185 -0.0035169806 -0.0084946368 -521.35555 0 Loop time of 0.589345 on 1 procs for 428 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.355203522 -521.355551677 -521.355551677 Force two-norm initial, final = 0.273595 1.62253e-05 Force max component initial, final = 0.191304 6.49252e-06 Final line search alpha, max atom move = 1 6.49252e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49035 | 0.49035 | 0.49035 | 0.0 | 83.20 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 4.82 Comm | 0.017429 | 0.017429 | 0.017429 | 0.0 | 2.96 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.05249 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1475245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475245 -521.35692 -521.35692 -78.233751 -35.773645 -139.41405 -59.513564 -521.35692 0 1475300 -521.35696 -521.35696 -0.38646439 -0.43401947 -0.69542293 -0.029950774 -521.35696 0 1475400 -521.35696 -521.35696 0.058782588 0.64666486 -0.60036042 0.13004333 -521.35696 0 1475500 -521.35696 -521.35696 -0.12349358 -0.3915244 0.041137957 -0.020094286 -521.35696 0 1475600 -521.35696 -521.35696 0.077991153 0.069341236 0.072873813 0.09175841 -521.35696 0 1475700 -521.35696 -521.35696 -0.003386455 -0.00085886336 -0.0033912859 -0.0059092158 -521.35696 0 1475703 -521.35696 -521.35696 -0.00072421754 -0.00039116978 -0.0011783452 -0.00060313768 -521.35696 0 Loop time of 0.585908 on 1 procs for 458 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 = -521.356917045 -521.356957742 -521.356957742 Force two-norm initial, final = 0.119038 2.53049e-06 Force max component initial, final = 0.104148 8.80272e-07 Final line search alpha, max atom move = 1 8.80272e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50687 | 0.50687 | 0.50687 | 0.0 | 86.51 Neigh | 0.0081439 | 0.0081439 | 0.0081439 | 0.0 | 1.39 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.0538 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1475703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475703 -521.34027 -521.34027 151.24752 424.7325 -29.022473 58.032533 -521.34027 0 1475800 -521.34054 -521.34054 0.97364829 0.24359892 0.84456097 1.832785 -521.34054 0 1475900 -521.34054 -521.34054 -0.065391582 -0.10669991 -0.009054259 -0.080420576 -521.34054 0 1476000 -521.34054 -521.34054 -0.0044659392 -0.008400347 -0.00096925071 -0.0040282199 -521.34054 0 1476100 -521.34054 -521.34054 -0.0013968998 -0.0013949226 -0.0011473132 -0.0016484636 -521.34054 0 1476200 -521.34054 -521.34054 -2.0555725e-07 -1.8128682e-07 5.8369598e-07 -1.0190809e-06 -521.34054 0 1476246 -521.34054 -521.34054 2.5276108e-08 1.3247396e-08 3.6353318e-08 2.6227611e-08 -521.34054 0 Loop time of 0.697585 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.340273548 -521.340543762 -521.340543762 Force two-norm initial, final = 0.327849 5.27513e-11 Force max component initial, final = 0.317284 2.71601e-11 Final line search alpha, max atom move = 1 2.71601e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59818 | 0.59818 | 0.59818 | 0.0 | 85.75 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.25 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.09 Other | | 0.06312 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476246 -521.31325 -521.31325 324.89485 749.977 33.799297 190.90825 -521.31325 0 1476300 -521.31454 -521.31454 20.030519 38.773251 -16.500136 37.818443 -521.31454 0 1476400 -521.31458 -521.31458 -0.012253108 -0.099528563 0.019853292 0.042915947 -521.31458 0 1476500 -521.31458 -521.31458 -0.05975327 -0.14183595 -0.0066807437 -0.030743116 -521.31458 0 1476600 -521.31458 -521.31458 -0.0014353977 -0.0020176087 -0.0011393636 -0.0011492209 -521.31458 0 1476700 -521.31458 -521.31458 -5.3099225e-07 -9.5828365e-07 -3.8066664e-07 -2.5402646e-07 -521.31458 0 1476759 -521.31458 -521.31458 3.7818909e-09 -1.9871211e-09 -1.8836955e-08 3.2169749e-08 -521.31458 0 Loop time of 0.66558 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 = -521.313248136 -521.314578133 -521.314578133 Force two-norm initial, final = 0.596682 5.01958e-11 Force max component initial, final = 0.560289 2.40359e-11 Final line search alpha, max atom move = 1 2.40359e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55388 | 0.55388 | 0.55388 | 0.0 | 83.22 Neigh | 0.033191 | 0.033191 | 0.033191 | 0.0 | 4.99 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.09 Other | | 0.05814 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1476759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476759 -521.28595 -521.28595 260.73507 484.91353 37.468289 259.82339 -521.28595 0 1476800 -521.28821 -521.28821 -0.66553596 10.207575 -5.2036613 -7.0005218 -521.28821 0 1476900 -521.28829 -521.28829 0.3523259 -1.1287936 -0.073374798 2.2591461 -521.28829 0 1477000 -521.2883 -521.2883 0.29584227 1.9924082 -0.070953976 -1.0339274 -521.2883 0 1477100 -521.2883 -521.2883 -0.20061661 -0.55254562 0.7260329 -0.77533712 -521.2883 0 1477200 -521.2883 -521.2883 -0.0019392164 -0.0033695704 -0.0094908742 0.0070427955 -521.2883 0 1477300 -521.2883 -521.2883 -0.0059261079 -0.0073751373 -0.0054956293 -0.0049075569 -521.2883 0 1477400 -521.2883 -521.2883 -5.423999e-06 -1.0548278e-05 8.0335805e-06 -1.37573e-05 -521.2883 0 1477500 -521.2883 -521.2883 1.4455124e-06 2.3873117e-06 2.1003455e-06 -1.5112004e-07 -521.2883 0 1477598 -521.2883 -521.2883 2.3425862e-08 4.8803595e-09 3.0658137e-08 3.4739089e-08 -521.2883 0 Loop time of 1.10921 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.285954163 -521.288296652 -521.288296652 Force two-norm initial, final = 0.456326 3.86937e-11 Force max component initial, final = 0.362332 2.59589e-11 Final line search alpha, max atom move = 1 2.59589e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93958 | 0.93958 | 0.93958 | 0.0 | 84.71 Neigh | 0.035795 | 0.035795 | 0.035795 | 0.0 | 3.23 Comm | 0.03205 | 0.03205 | 0.03205 | 0.0 | 2.89 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.09 Other | | 0.1006 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 = 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 : 1477598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477598 -521.26194 -521.26194 70.474934 -113.18505 7.9543703 316.65548 -521.26194 0 1477600 -521.26201 -521.26201 66.897965 284.18256 142.93225 -226.42092 -521.26201 0 1477700 -521.26491 -521.26491 -2.1185024 -3.3813684 -0.5061818 -2.467957 -521.26491 0 1477800 -521.26491 -521.26491 -0.99717199 -0.71036299 -1.7985764 -0.48257657 -521.26491 0 1477900 -521.26491 -521.26491 -0.68540787 -0.51368808 -0.19961131 -1.3429242 -521.26491 0 1478000 -521.26491 -521.26491 -0.96716156 -0.52509772 -0.91076199 -1.465625 -521.26491 0 1478100 -521.26491 -521.26491 -0.12248486 0.0028812577 -0.15355307 -0.21678275 -521.26491 0 1478200 -521.26491 -521.26491 -0.18750887 -0.27887904 -0.13162862 -0.15201895 -521.26491 0 1478300 -521.26491 -521.26491 -0.48489339 -0.5723234 -0.33293839 -0.54941838 -521.26491 0 1478400 -521.26491 -521.26491 0.0064806653 0.0098023484 -0.0054275711 0.015067219 -521.26491 0 1478500 -521.26491 -521.26491 0.00035528536 0.0002710926 -2.6329487e-05 0.00082109298 -521.26491 0 1478600 -521.26491 -521.26491 6.4263349e-06 0.00013504237 -8.1979669e-05 -3.3783696e-05 -521.26491 0 1478700 -521.26491 -521.26491 -2.7255165e-07 -2.6563165e-07 -2.6643582e-07 -2.8558748e-07 -521.26491 0 1478800 -521.26491 -521.26491 1.1376772e-08 4.0823067e-09 2.017974e-08 9.8682702e-09 -521.26491 0 1478811 -521.26491 -521.26491 6.5960703e-09 4.7025393e-09 8.9486567e-09 6.1370147e-09 -521.26491 0 Loop time of 1.57043 on 1 procs for 1213 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.261942486 -521.264911754 -521.264911754 Force two-norm initial, final = 0.336457 1.05423e-11 Force max component initial, final = 0.236657 6.68913e-12 Final line search alpha, max atom move = 1 6.68913e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 84.81 Neigh | 0.05069 | 0.05069 | 0.05069 | 0.0 | 3.23 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 2.87 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.09 Other | | 0.1411 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1478811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478811 -521.23975 -521.23975 15.128223 -392.31661 -24.853065 462.55435 -521.23975 0 1478900 -521.24355 -521.24355 -5.2731488 -8.7853069 -8.2630964 1.228957 -521.24355 0 1479000 -521.24355 -521.24355 1.0415475 1.4767734 0.92427697 0.72359204 -521.24355 0 1479100 -521.24355 -521.24355 0.25570263 0.54223771 0.12644825 0.098421927 -521.24355 0 1479200 -521.24355 -521.24355 0.041823089 0.050061271 0.036618737 0.038789258 -521.24355 0 1479300 -521.24355 -521.24355 0.00024394284 -0.00071628538 0.00035074087 0.001097373 -521.24355 0 1479400 -521.24355 -521.24355 1.8840139e-05 -0.00010525804 0.00020594126 -4.4162805e-05 -521.24355 0 1479500 -521.24355 -521.24355 2.8003819e-05 -8.4408621e-05 0.00021310318 -4.46831e-05 -521.24355 0 1479600 -521.24355 -521.24355 4.2549475e-08 6.0013137e-08 2.5132911e-08 4.2502376e-08 -521.24355 0 1479672 -521.24355 -521.24355 3.1547407e-09 -9.6058009e-10 5.6293291e-09 4.7954729e-09 -521.24355 0 Loop time of 1.13262 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 = -521.239750097 -521.243549237 -521.243549237 Force two-norm initial, final = 0.518893 1.12029e-11 Force max component initial, final = 0.345759 4.20859e-12 Final line search alpha, max atom move = 1 4.20859e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96166 | 0.96166 | 0.96166 | 0.0 | 84.91 Neigh | 0.035127 | 0.035127 | 0.035127 | 0.0 | 3.10 Comm | 0.032514 | 0.032514 | 0.032514 | 0.0 | 2.87 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.1021 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1479672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479672 -521.2177 -521.2177 163.32607 -153.39188 -47.264291 690.63438 -521.2177 0 1479700 -521.22221 -521.22221 -153.14366 -220.46011 -171.37395 -67.596918 -521.22221 0 1479800 -521.22264 -521.22264 3.7840572 2.7608569 4.0480139 4.5433008 -521.22264 0 1479900 -521.22264 -521.22264 -0.15274393 0.082877531 -1.7615192 1.2204099 -521.22264 0 1480000 -521.22264 -521.22264 -0.00046930199 0.0028453966 -0.0015595622 -0.0026937404 -521.22264 0 1480100 -521.22264 -521.22264 1.5220029e-06 3.45593e-05 5.6799096e-05 -8.6792387e-05 -521.22264 0 1480200 -521.22264 -521.22264 -1.6311166e-09 -5.6806174e-09 4.3919666e-09 -3.6046991e-09 -521.22264 0 1480213 -521.22264 -521.22264 -9.3068253e-11 -1.0948071e-09 4.1967055e-09 -3.3811032e-09 -521.22264 0 Loop time of 0.738364 on 1 procs for 541 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 = -521.21769536 -521.222643582 -521.222643582 Force two-norm initial, final = 0.601989 2.8987e-11 Force max component initial, final = 0.516344 6.23697e-12 Final line search alpha, max atom move = 1 6.23697e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59417 | 0.59417 | 0.59417 | 0.0 | 80.47 Neigh | 0.056905 | 0.056905 | 0.056905 | 0.0 | 7.71 Comm | 0.022981 | 0.022981 | 0.022981 | 0.0 | 3.11 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.06355 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1480213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480213 -521.19484 -521.19484 329.96875 191.05976 -67.467773 866.31426 -521.19484 0 1480300 -521.20049 -521.20049 -14.316928 -2.2304815 -11.639133 -29.08117 -521.20049 0 1480400 -521.20051 -521.20051 -0.53279153 -0.59572832 -0.76890664 -0.23373963 -521.20051 0 1480500 -521.20051 -521.20051 -0.02675938 -0.012499958 -0.045290569 -0.022487614 -521.20051 0 1480600 -521.20051 -521.20051 0.00051083272 -0.0011016984 0.0023098262 0.0003243704 -521.20051 0 1480700 -521.20051 -521.20051 2.4752363e-05 3.018741e-05 2.4200603e-05 1.9869077e-05 -521.20051 0 1480761 -521.20051 -521.20051 4.0293499e-07 3.2019359e-07 6.6133685e-07 2.2727452e-07 -521.20051 0 Loop time of 0.759378 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.194844271 -521.2005087 -521.2005087 Force two-norm initial, final = 0.731761 5.79397e-10 Force max component initial, final = 0.647844 4.94713e-10 Final line search alpha, max atom move = 1 4.94713e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60405 | 0.60405 | 0.60405 | 0.0 | 79.55 Neigh | 0.06685 | 0.06685 | 0.06685 | 0.0 | 8.80 Comm | 0.023569 | 0.023569 | 0.023569 | 0.0 | 3.10 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.08 Other | | 0.06417 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 112 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 : 1480761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480761 -521.16961 -521.16961 368.08148 313.29744 -98.846922 889.79392 -521.16961 0 1480800 -521.17478 -521.17478 39.974187 157.021 -64.398359 27.299924 -521.17478 0 1480900 -521.17493 -521.17493 1.7245274 1.8130558 1.8339353 1.5265911 -521.17493 0 1481000 -521.17493 -521.17493 -0.07477188 -0.30701818 -0.072713715 0.15541625 -521.17493 0 1481100 -521.17493 -521.17493 -0.003998622 -0.0034374906 -0.0043776603 -0.0041807152 -521.17493 0 1481200 -521.17493 -521.17493 -8.5027261e-06 -7.7295848e-06 -6.3828599e-06 -1.1395734e-05 -521.17493 0 1481300 -521.17493 -521.17493 -8.0211498e-09 -7.0782675e-09 -1.1859074e-08 -5.1261075e-09 -521.17493 0 1481305 -521.17493 -521.17493 2.2667011e-08 3.2836374e-08 1.2466052e-08 2.2698607e-08 -521.17493 0 Loop time of 0.722518 on 1 procs for 544 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 = -521.169608334 -521.174934823 -521.174934823 Force two-norm initial, final = 0.769373 3.21724e-11 Force max component initial, final = 0.665592 2.45697e-11 Final line search alpha, max atom move = 1 2.45697e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59266 | 0.59266 | 0.59266 | 0.0 | 82.03 Neigh | 0.044136 | 0.044136 | 0.044136 | 0.0 | 6.11 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 3.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.0632 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1481305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481305 -521.14004 -521.14004 247.6732 154.92823 -156.09076 744.18213 -521.14004 0 1481400 -521.14408 -521.14408 33.490413 22.093167 52.001902 26.376168 -521.14408 0 1481500 -521.1441 -521.1441 0.83069497 1.7249278 0.21040993 0.55674719 -521.1441 0 1481600 -521.1441 -521.1441 1.0603313 1.445213 1.5276421 0.20813883 -521.1441 0 1481700 -521.14411 -521.14411 -0.68699948 -1.0002441 -1.2107129 0.14995855 -521.14411 0 1481800 -521.14411 -521.14411 -0.13266578 -0.07545502 -0.09008125 -0.23246106 -521.14411 0 1481900 -521.14411 -521.14411 -0.17275942 -0.30854538 -0.16674998 -0.042982905 -521.14411 0 1482000 -521.14411 -521.14411 -0.070904144 -0.033129972 0.039892981 -0.21947544 -521.14411 0 1482100 -521.14411 -521.14411 -0.060270159 -0.079280297 -0.054738361 -0.04679182 -521.14411 0 1482200 -521.14411 -521.14411 -0.022811028 -0.023240158 -0.027372433 -0.017820493 -521.14411 0 1482300 -521.14411 -521.14411 -0.0082259731 -0.007230493 -0.0086600913 -0.0087873352 -521.14411 0 1482400 -521.14411 -521.14411 0.00037496812 -0.0002049416 0.00033069642 0.00099914954 -521.14411 0 1482500 -521.14411 -521.14411 -2.7042002e-07 -3.9674281e-07 -1.3697995e-08 -4.0081926e-07 -521.14411 0 1482512 -521.14411 -521.14411 1.3438884e-08 1.5928367e-07 -1.1501346e-07 -3.9535525e-09 -521.14411 0 Loop time of 1.5541 on 1 procs for 1207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.140042178 -521.144105109 -521.144105109 Force two-norm initial, final = 0.638445 1.4734e-10 Force max component initial, final = 0.556827 1.19211e-10 Final line search alpha, max atom move = 1 1.19211e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 85.30 Neigh | 0.040198 | 0.040198 | 0.040198 | 0.0 | 2.59 Comm | 0.0445 | 0.0445 | 0.0445 | 0.0 | 2.86 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.09 Other | | 0.1419 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 : 1482512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482512 -521.1052 -521.1052 0.46486915 -218.52732 -247.64382 467.56575 -521.1052 0 1482600 -521.10768 -521.10768 -1.4959404 0.70745362 -4.7257158 -0.46955906 -521.10768 0 1482700 -521.10769 -521.10769 -6.8548232 -6.1107177 -6.969142 -7.48461 -521.10769 0 1482800 -521.10769 -521.10769 -0.63441481 -0.61086815 -0.47887112 -0.81350517 -521.10769 0 1482900 -521.10769 -521.10769 -0.36989796 -0.058889035 -0.73229733 -0.3185075 -521.10769 0 1483000 -521.10769 -521.10769 0.070451077 0.058875116 0.038170143 0.11430797 -521.10769 0 1483100 -521.10769 -521.10769 -0.00030362772 0.01452895 -0.015260294 -0.00017953955 -521.10769 0 1483200 -521.10769 -521.10769 -0.03408849 -0.029164742 -0.030955027 -0.042145703 -521.10769 0 1483300 -521.10769 -521.10769 -8.4247916e-07 -1.1484023e-06 -8.6671685e-07 -5.1231835e-07 -521.10769 0 1483313 -521.10769 -521.10769 -8.0452001e-06 -8.6578693e-06 -1.0276942e-05 -5.2007891e-06 -521.10769 0 Loop time of 1.03233 on 1 procs for 801 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 = -521.105201504 -521.107687372 -521.107687372 Force two-norm initial, final = 0.479925 1.08111e-08 Force max component initial, final = 0.349929 7.69242e-09 Final line search alpha, max atom move = 1 7.69242e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89196 | 0.89196 | 0.89196 | 0.0 | 86.40 Neigh | 0.014545 | 0.014545 | 0.014545 | 0.0 | 1.41 Comm | 0.029171 | 0.029171 | 0.029171 | 0.0 | 2.83 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.04 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.0953 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1483313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483313 -521.0665 -521.0665 -292.42635 -659.47931 -360.63189 142.83216 -521.0665 0 1483400 -521.06773 -521.06773 5.9949667 4.0076625 8.2741079 5.7031297 -521.06773 0 1483500 -521.06773 -521.06773 -1.1393857 -1.8103941 -2.0481609 0.44039789 -521.06773 0 1483600 -521.06773 -521.06773 -0.4773264 -1.1314002 -0.3560577 0.055478672 -521.06773 0 1483700 -521.06773 -521.06773 0.077155361 -0.20275373 0.27244889 0.16177092 -521.06773 0 1483800 -521.06773 -521.06773 0.12189716 0.18196352 0.12361757 0.060110377 -521.06773 0 1483863 -521.06773 -521.06773 -0.047288344 -0.039957388 -0.038524772 -0.063382874 -521.06773 0 Loop time of 0.714636 on 1 procs for 550 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 = -521.066499013 -521.067728364 -521.067728364 Force two-norm initial, final = 0.594954 8.89467e-05 Force max component initial, final = 0.493619 4.74349e-05 Final line search alpha, max atom move = 1 4.74349e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61005 | 0.61005 | 0.61005 | 0.0 | 85.36 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.56 Comm | 0.020473 | 0.020473 | 0.020473 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.09 Other | | 0.06507 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1483863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483863 -521.02788 -521.02788 -509.59122 -954.30124 -456.37245 -118.09998 -521.02788 0 1483900 -521.02843 -521.02843 -8.2445497 -10.480989 -2.8548138 -11.397847 -521.02843 0 1484000 -521.02844 -521.02844 9.0296187 6.3557336 10.120236 10.612886 -521.02844 0 1484100 -521.02844 -521.02844 1.1539305 0.12986716 3.0578452 0.27407927 -521.02844 0 1484200 -521.02844 -521.02844 0.30572409 0.48476602 0.029093676 0.40331257 -521.02844 0 1484300 -521.02844 -521.02844 0.054865265 0.19190276 0.18833747 -0.21564444 -521.02844 0 1484400 -521.02844 -521.02844 0.048792992 -0.025807547 0.25777571 -0.085589187 -521.02844 0 1484500 -521.02844 -521.02844 0.016861281 -0.0052528643 -0.011309957 0.067146664 -521.02844 0 1484600 -521.02844 -521.02844 0.36805219 0.32566187 0.39984999 0.3786447 -521.02844 0 1484700 -521.02844 -521.02844 0.0014646926 -0.0019284503 0.011409241 -0.0050867124 -521.02844 0 1484800 -521.02844 -521.02844 1.1385716e-05 4.9952307e-05 -5.5086705e-05 3.9291544e-05 -521.02844 0 1484900 -521.02844 -521.02844 8.8157712e-06 8.9691646e-06 9.5489739e-06 7.9291749e-06 -521.02844 0 1484999 -521.02844 -521.02844 -1.3569569e-09 -3.1869366e-09 -1.5701042e-09 6.861701e-10 -521.02844 0 Loop time of 1.44696 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.027877637 -521.028436655 -521.028436655 Force two-norm initial, final = 0.804762 5.30955e-12 Force max component initial, final = 0.714301 2.38571e-12 Final line search alpha, max atom move = 1 2.38571e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2482 | 1.2482 | 1.2482 | 0.0 | 86.26 Neigh | 0.022798 | 0.022798 | 0.022798 | 0.0 | 1.58 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 2.82 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.09 Other | | 0.1335 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1484999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484999 -520.99408 -520.99408 -542.26798 -916.90625 -488.77145 -221.12623 -520.99408 0 1485000 -520.99412 -520.99412 84.022154 -190.68838 127.44109 315.31375 -520.99412 0 1485100 -520.99437 -520.99437 0.013712076 -0.02696025 0.033801754 0.034294724 -520.99437 0 1485200 -520.99437 -520.99437 0.00049212637 0.010099697 -0.012670466 0.0040471482 -520.99437 0 1485300 -520.99437 -520.99437 3.544069e-06 -3.2612499e-05 2.5462087e-05 1.7782619e-05 -520.99437 0 1485400 -520.99437 -520.99437 -9.3529469e-09 -2.4677767e-08 8.2857663e-09 -1.166684e-08 -520.99437 0 1485425 -520.99437 -520.99437 -3.9330871e-09 1.9123263e-08 -2.51827e-08 -5.7398245e-09 -520.99437 0 Loop time of 0.539441 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.994081541 -520.994370935 -520.994370935 Force two-norm initial, final = 0.799269 6.65295e-11 Force max component initial, final = 0.686256 1.88462e-11 Final line search alpha, max atom move = 1 1.88462e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 85.78 Neigh | 0.011848 | 0.011848 | 0.011848 | 0.0 | 2.20 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 2.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04889 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1485425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485425 -520.96843 -520.96843 -383.32131 -553.27791 -446.98602 -149.7 -520.96843 0 1485500 -520.96859 -520.96859 -2.9550282 -3.1100784 -5.7781338 0.023127481 -520.96859 0 1485600 -520.96859 -520.96859 -0.30139736 -1.4866522 0.84232662 -0.25986652 -520.96859 0 1485700 -520.96859 -520.96859 1.2221431 0.085905476 3.0626299 0.51789403 -520.96859 0 1485800 -520.96859 -520.96859 0.020018926 -0.01595759 0.036798328 0.03921604 -520.96859 0 1485900 -520.96859 -520.96859 0.0072178782 0.017495217 -0.010723918 0.014882336 -520.96859 0 1485986 -520.96859 -520.96859 -1.326609e-05 -1.1352841e-05 -1.3842446e-05 -1.4602983e-05 -520.96859 0 Loop time of 0.694228 on 1 procs for 561 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 = -520.968426403 -520.968586735 -520.968586735 Force two-norm initial, final = 0.547466 1.83831e-08 Force max component initial, final = 0.414054 1.09269e-08 Final line search alpha, max atom move = 1 1.09269e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60318 | 0.60318 | 0.60318 | 0.0 | 86.88 Neigh | 0.0072176 | 0.0072176 | 0.0072176 | 0.0 | 1.04 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 2.79 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.09 Other | | 0.06373 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1485986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485986 -520.95261 -520.95261 -153.43595 -88.141196 -373.7391 1.5724555 -520.95261 0 1486000 -520.9527 -520.9527 2.1238873 -1.753701 5.1964291 2.928934 -520.9527 0 1486100 -520.95271 -520.95271 -1.5257564 1.2175611 1.3100312 -7.1048614 -520.95271 0 1486200 -520.95271 -520.95271 -0.66665258 -1.6016525 -0.7055292 0.307224 -520.95271 0 1486300 -520.95271 -520.95271 -0.58171788 -0.49472631 -0.418023 -0.83240434 -520.95271 0 1486400 -520.95271 -520.95271 -2.0089569 -2.143922 -1.7238661 -2.1590827 -520.95271 0 1486500 -520.95271 -520.95271 0.041774785 0.29059516 0.2508202 -0.416091 -520.95271 0 1486600 -520.95271 -520.95271 0.039635897 -0.28073228 0.14906867 0.2505713 -520.95271 0 1486700 -520.95271 -520.95271 0.051509388 0.40305424 -0.16538626 -0.083139811 -520.95271 0 1486757 -520.95271 -520.95271 0.0037278133 0.02569983 -0.015387958 0.00087156751 -520.95271 0 Loop time of 0.995505 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 = -520.952613848 -520.952712616 -520.952712616 Force two-norm initial, final = 0.290639 5.94702e-05 Force max component initial, final = 0.279672 1.92309e-05 Final line search alpha, max atom move = 1 1.92309e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85661 | 0.85661 | 0.85661 | 0.0 | 86.05 Neigh | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.81 Comm | 0.028236 | 0.028236 | 0.028236 | 0.0 | 2.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.09152 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486757 -520.94777 -520.94777 4.3045672 249.61311 -312.37845 75.679042 -520.94777 0 1486800 -520.94781 -520.94781 0.22842526 -3.8222611 3.5187366 0.98880028 -520.94781 0 1486900 -520.94782 -520.94782 -2.1749077 -2.7721728 0.083109245 -3.8356595 -520.94782 0 1487000 -520.94782 -520.94782 -1.0606201 -1.392354 -1.5736787 -0.21582752 -520.94782 0 1487100 -520.94782 -520.94782 -0.66429048 -1.6306402 -0.44806186 0.085830589 -520.94782 0 1487200 -520.94782 -520.94782 -0.22607847 -0.014261195 -0.31199998 -0.35197422 -520.94782 0 1487300 -520.94782 -520.94782 -0.22389609 -0.053236547 -0.40476869 -0.21368303 -520.94782 0 1487400 -520.94782 -520.94782 -0.032783973 -0.020015721 -0.078938934 0.00060273531 -520.94782 0 1487408 -520.94782 -520.94782 -0.11058567 -0.11351966 -0.10999116 -0.10824619 -520.94782 0 Loop time of 0.82646 on 1 procs for 651 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 = -520.947769696 -520.947817875 -520.947817875 Force two-norm initial, final = 0.305094 0.000161292 Force max component initial, final = 0.233753 8.49412e-05 Final line search alpha, max atom move = 1 8.49412e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71674 | 0.71674 | 0.71674 | 0.0 | 86.72 Neigh | 0.0083597 | 0.0083597 | 0.0083597 | 0.0 | 1.01 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 2.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.0771 | | | 9.33 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 1487408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487408 -520.95451 -520.95451 56.535011 428.50283 -252.5411 -6.3566979 -520.95451 0 1487500 -520.95456 -520.95456 0.60995929 0.85725677 2.2822996 -1.3096785 -520.95456 0 1487600 -520.95456 -520.95456 0.22655369 2.4531488 -1.6046745 -0.16881319 -520.95456 0 1487700 -520.95456 -520.95456 0.24232475 -0.25206114 0.62141798 0.3576174 -520.95456 0 1487800 -520.95456 -520.95456 0.011990973 0.070823069 0.007396558 -0.042246709 -520.95456 0 1487900 -520.95456 -520.95456 0.18040133 0.68489787 0.19282165 -0.33651552 -520.95456 0 1488000 -520.95456 -520.95456 0.19643985 0.14978327 0.26618255 0.17335373 -520.95456 0 1488100 -520.95456 -520.95456 0.1001583 0.019418028 0.13372932 0.14732754 -520.95456 0 1488200 -520.95456 -520.95456 -0.00039630737 -0.00022875983 -0.00060334016 -0.00035682212 -520.95456 0 1488300 -520.95456 -520.95456 -1.0151663e-09 2.6435048e-09 -1.7674207e-09 -3.921583e-09 -520.95456 0 1488332 -520.95456 -520.95456 5.6642977e-08 -9.7628245e-08 2.7799105e-07 -1.0433873e-08 -520.95456 0 Loop time of 1.1178 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 = -520.954509384 -520.954563208 -520.954563208 Force two-norm initial, final = 0.372841 2.21277e-10 Force max component initial, final = 0.320657 2.08049e-10 Final line search alpha, max atom move = 1 2.08049e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98011 | 0.98011 | 0.98011 | 0.0 | 87.68 Neigh | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.12 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 2.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.10 Other | | 0.104 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488332 -520.97332 -520.97332 87.307065 581.96601 -153.90869 -166.13613 -520.97332 0 1488400 -520.97355 -520.97355 13.550822 10.920224 14.797809 14.934434 -520.97355 0 1488500 -520.97355 -520.97355 -0.15428519 0.16260512 -0.20328779 -0.42217289 -520.97355 0 1488600 -520.97355 -520.97355 -0.67575348 -1.7501384 -1.1354487 0.85832663 -520.97355 0 1488700 -520.97355 -520.97355 -0.21104468 -0.20521073 -0.23841659 -0.18950671 -520.97355 0 1488800 -520.97355 -520.97355 0.004727564 0.036335347 -0.0097777152 -0.01237494 -520.97355 0 1488900 -520.97355 -520.97355 0.012724922 -0.00062053092 0.048630092 -0.0098347943 -520.97355 0 1489000 -520.97355 -520.97355 0.018063977 0.022541199 0.0085056595 0.023145074 -520.97355 0 1489100 -520.97355 -520.97355 1.942866e-05 0.00013477743 -5.782307e-05 -1.8668385e-05 -520.97355 0 1489200 -520.97355 -520.97355 6.5074759e-08 2.1754609e-07 1.4352161e-08 -3.6673972e-08 -520.97355 0 1489201 -520.97355 -520.97355 -1.00508e-07 -3.5124272e-08 -1.2458783e-07 -1.4181191e-07 -520.97355 0 Loop time of 1.12515 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.973320472 -520.973550326 -520.973550326 Force two-norm initial, final = 0.470472 1.51377e-10 Force max component initial, final = 0.435498 1.0613e-10 Final line search alpha, max atom move = 1 1.0613e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9624 | 0.9624 | 0.9624 | 0.0 | 85.54 Neigh | 0.025446 | 0.025446 | 0.025446 | 0.0 | 2.26 Comm | 0.032186 | 0.032186 | 0.032186 | 0.0 | 2.86 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.09 Other | | 0.1039 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1489201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489201 -521.00503 -521.00503 152.34133 779.06478 -17.960384 -304.08042 -521.00503 0 1489300 -521.00555 -521.00555 0.24390512 -3.4533109 -0.62830771 4.8133339 -521.00555 0 1489400 -521.00555 -521.00555 1.9918098 1.7711177 2.1048432 2.0994684 -521.00555 0 1489500 -521.00555 -521.00555 -0.099275695 -0.16606553 -0.039376883 -0.092384676 -521.00555 0 1489600 -521.00555 -521.00555 8.6858799e-06 0.00011263563 0.00046323023 -0.00054980822 -521.00555 0 1489656 -521.00555 -521.00555 1.3480994e-07 -6.724014e-07 9.5027103e-07 1.2656018e-07 -521.00555 0 Loop time of 0.605219 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.005031709 -521.005549475 -521.005549475 Force two-norm initial, final = 0.631549 8.83588e-10 Force max component initial, final = 0.582976 7.11117e-10 Final line search alpha, max atom move = 1 7.11117e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50814 | 0.50814 | 0.50814 | 0.0 | 83.96 Neigh | 0.023811 | 0.023811 | 0.023811 | 0.0 | 3.93 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.05488 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1489656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489656 -521.04969 -521.04969 195.29327 909.73133 96.312878 -420.16439 -521.04969 0 1489700 -521.05055 -521.05055 27.990957 -8.2195856 24.646426 67.546032 -521.05055 0 1489800 -521.05059 -521.05059 -0.49469642 -0.82461301 -1.5463263 0.88685008 -521.05059 0 1489900 -521.05059 -521.05059 0.00097051353 0.0010110245 -0.0045827729 0.0064832889 -521.05059 0 1490000 -521.05059 -521.05059 0.00030822257 0.00030967644 0.00027496259 0.00034002868 -521.05059 0 1490100 -521.05059 -521.05059 -2.3913849e-09 -1.7821151e-08 2.0978249e-07 -1.991355e-07 -521.05059 0 1490133 -521.05059 -521.05059 -3.1868732e-08 -1.5698154e-08 -9.4974314e-08 1.5066271e-08 -521.05059 0 Loop time of 0.610965 on 1 procs for 477 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 = -521.049689629 -521.050591493 -521.050591493 Force two-norm initial, final = 0.761982 7.32199e-11 Force max component initial, final = 0.680734 7.10686e-11 Final line search alpha, max atom move = 1 7.10686e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50989 | 0.50989 | 0.50989 | 0.0 | 83.46 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 4.40 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.09 Other | | 0.05519 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1490133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490133 -521.1052 -521.1052 134.23051 829.77264 132.28877 -559.36988 -521.1052 0 1490200 -521.1067 -521.1067 19.539013 2.9345026 30.01064 25.671896 -521.1067 0 1490300 -521.10672 -521.10672 0.22474761 0.1997733 0.21253861 0.26193092 -521.10672 0 1490400 -521.10672 -521.10672 -0.7404957 -0.64277084 -0.71554312 -0.86317314 -521.10672 0 1490500 -521.10672 -521.10672 -0.00026515692 0.014030153 -0.0456808 0.030855176 -521.10672 0 1490600 -521.10672 -521.10672 -0.0049349464 -0.0044583364 -0.0065756931 -0.0037708098 -521.10672 0 1490700 -521.10672 -521.10672 8.0058716e-07 3.9608414e-06 3.2641463e-05 -3.4200543e-05 -521.10672 0 1490800 -521.10672 -521.10672 -1.1972515e-08 -7.1349091e-09 -1.0059937e-08 -1.8722699e-08 -521.10672 0 1490831 -521.10672 -521.10672 4.0835989e-09 -7.6555058e-10 3.5653332e-09 9.4510142e-09 -521.10672 0 Loop time of 0.904368 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 = -521.105203369 -521.106722244 -521.106722244 Force two-norm initial, final = 0.770999 1.27488e-11 Force max component initial, final = 0.620884 7.07325e-12 Final line search alpha, max atom move = 1 7.07325e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75845 | 0.75845 | 0.75845 | 0.0 | 83.87 Neigh | 0.036299 | 0.036299 | 0.036299 | 0.0 | 4.01 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.93 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.08207 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1490831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490831 -521.16752 -521.16752 -41.766867 533.24937 87.879617 -746.42959 -521.16752 0 1490900 -521.17001 -521.17001 15.183842 9.2341762 6.9880999 29.32925 -521.17001 0 1491000 -521.17005 -521.17005 5.7749568 6.448336 4.7867651 6.0897694 -521.17005 0 1491029 -521.17005 -521.17005 0.46706759 0.7413369 0.22476469 0.43510117 -521.17005 0 Loop time of 0.305695 on 1 procs for 198 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 = -521.16751541 -521.17005244 -521.17005244 Force two-norm initial, final = 0.718968 0.000687869 Force max component initial, final = 0.558489 0.000554516 Final line search alpha, max atom move = 1 0.000554516 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2217 | 0.2217 | 0.2217 | 0.0 | 72.52 Neigh | 0.048521 | 0.048521 | 0.048521 | 0.0 | 15.87 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.50 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.08 Other | | 0.02447 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1491029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491029 -521.23218 -521.23218 -279.69754 140.17111 1.0201628 -980.28389 -521.23218 0 1491100 -521.23618 -521.23618 11.268297 17.493156 4.1843981 12.127336 -521.23618 0 1491200 -521.2362 -521.2362 -11.970228 -9.2509446 -12.867557 -13.792183 -521.2362 0 1491300 -521.2362 -521.2362 -0.0068309667 0.0006574077 -0.010839888 -0.010310419 -521.2362 0 1491400 -521.2362 -521.2362 3.8986619e-06 6.90365e-06 3.0565543e-06 1.7357814e-06 -521.2362 0 1491488 -521.2362 -521.2362 1.5518212e-08 1.8211958e-08 -6.4321764e-09 3.4774854e-08 -521.2362 0 Loop time of 0.612984 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.232184177 -521.2361983 -521.2361983 Force two-norm initial, final = 0.783504 3.08324e-11 Force max component initial, final = 0.733374 2.6019e-11 Final line search alpha, max atom move = 1 2.6019e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50398 | 0.50398 | 0.50398 | 0.0 | 82.22 Neigh | 0.034711 | 0.034711 | 0.034711 | 0.0 | 5.66 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.04 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05499 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1491488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491488 -521.29598 -521.29598 -508.02854 -201.5192 -90.600009 -1231.9664 -521.29598 0 1491500 -521.30034 -521.30034 -667.4226 -521.99535 -1027.9068 -452.36571 -521.30034 0 1491600 -521.30163 -521.30163 -68.714534 -18.10375 -109.33929 -78.700566 -521.30163 0 1491700 -521.30171 -521.30171 36.632814 31.122092 34.828002 43.948347 -521.30171 0 1491800 -521.30171 -521.30171 6.0021607 4.1514561 5.302286 8.5527401 -521.30171 0 1491900 -521.30171 -521.30171 0.022814439 0.011497291 -0.049270647 0.10621667 -521.30171 0 1492000 -521.30171 -521.30171 0.00029958744 0.00033206854 0.00025868127 0.00030801251 -521.30171 0 1492100 -521.30171 -521.30171 -5.0281339e-08 -3.7095248e-09 -1.8200781e-07 3.4873318e-08 -521.30171 0 1492131 -521.30171 -521.30171 5.5254644e-08 4.7071179e-08 6.4270274e-08 5.4422478e-08 -521.30171 0 Loop time of 0.886405 on 1 procs for 643 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 = -521.295976098 -521.301708988 -521.301708988 Force two-norm initial, final = 0.983282 7.53312e-11 Force max component initial, final = 0.921484 4.8058e-11 Final line search alpha, max atom move = 1 4.8058e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7061 | 0.7061 | 0.7061 | 0.0 | 79.66 Neigh | 0.074215 | 0.074215 | 0.074215 | 0.0 | 8.37 Comm | 0.027746 | 0.027746 | 0.027746 | 0.0 | 3.13 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.07742 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 123 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 : 1492131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492131 -521.35734 -521.35734 -663.92763 -373.43404 -168.81669 -1449.5322 -521.35734 0 1492200 -521.36432 -521.36432 28.753405 195.40486 -93.817456 -15.327189 -521.36432 0 1492300 -521.36459 -521.36459 4.2125306 40.385535 -39.522092 11.774149 -521.36459 0 1492400 -521.3646 -521.3646 -1.0437934 1.4916577 0.35561861 -4.9786563 -521.3646 0 1492500 -521.3646 -521.3646 -0.011658126 0.00829145 -0.028161799 -0.015104028 -521.3646 0 1492600 -521.3646 -521.3646 -0.0001528633 0.00035806973 -0.00039353507 -0.00042312456 -521.3646 0 1492700 -521.3646 -521.3646 -2.8038229e-08 8.8564062e-10 -3.9164894e-07 3.0664861e-07 -521.3646 0 1492768 -521.3646 -521.3646 4.0521747e-09 5.5323565e-09 1.4081307e-08 -7.4571397e-09 -521.3646 0 Loop time of 0.863863 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 = -521.35733901 -521.364603395 -521.364603395 Force two-norm initial, final = 1.17469 1.91582e-11 Force max component initial, final = 1.08393 1.05258e-11 Final line search alpha, max atom move = 1 1.05258e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68378 | 0.68378 | 0.68378 | 0.0 | 79.15 Neigh | 0.077534 | 0.077534 | 0.077534 | 0.0 | 8.98 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 3.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07448 | | | 8.62 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: 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 = 131 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 : 1492768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492768 -521.41591 -521.41591 -723.8231 -337.86308 -233.78272 -1599.8235 -521.41591 0 1492800 -521.42321 -521.42321 -176.79727 -27.637141 -322.5825 -180.17216 -521.42321 0 1492900 -521.42403 -521.42403 -103.71748 -69.090868 -122.68641 -119.37518 -521.42403 0 1493000 -521.42409 -521.42409 -5.831338 5.1060207 -0.46157895 -22.138456 -521.42409 0 1493100 -521.42409 -521.42409 2.5259299 3.8979841 2.2471655 1.4326402 -521.42409 0 1493200 -521.42409 -521.42409 0.070509675 0.20308658 -0.26845179 0.27689424 -521.42409 0 1493300 -521.42409 -521.42409 0.018675825 0.2179135 0.04366336 -0.20554939 -521.42409 0 1493400 -521.42409 -521.42409 -0.20902403 -0.22908755 -0.15790951 -0.24007503 -521.42409 0 1493500 -521.42409 -521.42409 -0.039604477 -0.23069533 0.030772403 0.081109498 -521.42409 0 1493600 -521.42409 -521.42409 -0.075312985 -0.07385531 -0.057200125 -0.094883522 -521.42409 0 1493700 -521.42409 -521.42409 -0.006460423 -0.0084450265 -0.0053238397 -0.0056124029 -521.42409 0 1493800 -521.42409 -521.42409 -0.0015644217 -0.0019821431 -0.0015524181 -0.0011587039 -521.42409 0 1493900 -521.42409 -521.42409 3.8180341e-07 -4.2105506e-07 -1.7828432e-07 1.7447496e-06 -521.42409 0 1493998 -521.42409 -521.42409 -1.060736e-08 -2.4671624e-09 -1.5895988e-08 -1.3458931e-08 -521.42409 0 Loop time of 1.60285 on 1 procs for 1230 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.415908518 -521.424091421 -521.424091421 Force two-norm initial, final = 1.28295 1.602e-11 Force max component initial, final = 1.19594 1.18783e-11 Final line search alpha, max atom move = 1 1.18783e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 83.50 Neigh | 0.070665 | 0.070665 | 0.070665 | 0.0 | 4.41 Comm | 0.047754 | 0.047754 | 0.047754 | 0.0 | 2.98 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.09 Other | | 0.1443 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1493998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493998 -521.47215 -521.47215 -767.81965 -254.58597 -295.79229 -1753.0807 -521.47215 0 1494000 -521.47249 -521.47249 -150.71492 -247.74244 -260.99289 56.59058 -521.47249 0 1494100 -521.48091 -521.48091 53.636358 38.546702 65.831678 56.530695 -521.48091 0 1494200 -521.48095 -521.48095 -10.255966 -6.4476466 -16.449396 -7.8708567 -521.48095 0 1494300 -521.48096 -521.48096 0.03521756 0.16151344 0.074470724 -0.13033149 -521.48096 0 1494400 -521.48096 -521.48096 0.0066496039 6.3000185e-05 0.0091030436 0.010782768 -521.48096 0 1494500 -521.48096 -521.48096 -3.5459708e-07 -3.7568732e-06 5.735451e-06 -3.042369e-06 -521.48096 0 1494600 -521.48096 -521.48096 1.4951071e-08 3.5016541e-08 -3.4808655e-09 1.3317539e-08 -521.48096 0 1494610 -521.48096 -521.48096 4.7714732e-09 1.7916558e-08 -4.6200075e-09 1.0178686e-09 -521.48096 0 Loop time of 0.835567 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.472145494 -521.480956599 -521.480956599 Force two-norm initial, final = 1.38737 2.58477e-11 Force max component initial, final = 1.31007 1.33831e-11 Final line search alpha, max atom move = 1 1.33831e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67846 | 0.67846 | 0.67846 | 0.0 | 81.20 Neigh | 0.056285 | 0.056285 | 0.056285 | 0.0 | 6.74 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 3.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.07425 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494610 -521.52956 -521.52956 -978.33452 -527.96808 -368.03282 -2039.0027 -521.52956 0 1494700 -521.53954 -521.53954 99.99606 67.336532 129.51302 103.13862 -521.53954 0 1494800 -521.53971 -521.53971 6.5225875 -1.480164 15.840747 5.2071797 -521.53971 0 1494900 -521.53972 -521.53972 0.14835122 0.011454017 0.75644452 -0.32284487 -521.53972 0 1495000 -521.53972 -521.53972 0.84524701 1.2003635 1.1491135 0.18626413 -521.53972 0 1495100 -521.53972 -521.53972 0.45813377 0.62270695 0.40257111 0.34912324 -521.53972 0 1495200 -521.53972 -521.53972 0.050978595 0.040219024 0.063232908 0.049483854 -521.53972 0 1495300 -521.53972 -521.53972 0.086067742 0.10809062 0.068290727 0.081821884 -521.53972 0 1495400 -521.53972 -521.53972 7.2387944e-05 7.8745032e-06 0.0010019722 -0.00079268284 -521.53972 0 1495500 -521.53972 -521.53972 -3.9254634e-07 -4.0036746e-07 -3.4850266e-07 -4.287689e-07 -521.53972 0 1495510 -521.53972 -521.53972 -4.9237948e-08 -8.3392543e-07 6.9996012e-07 -1.3748529e-08 -521.53972 0 Loop time of 1.15503 on 1 procs for 900 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 = -521.529563157 -521.539718948 -521.539718948 Force two-norm initial, final = 1.63742 8.61863e-10 Force max component initial, final = 1.5232 6.22697e-10 Final line search alpha, max atom move = 1 6.22697e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9512 | 0.9512 | 0.9512 | 0.0 | 82.35 Neigh | 0.064494 | 0.064494 | 0.064494 | 0.0 | 5.58 Comm | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.09 Other | | 0.103 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 112 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 : 1495510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495510 -521.59683 -521.59683 -1366.7475 -1291.1262 -440.30594 -2368.8104 -521.59683 0 1495600 -521.60831 -521.60831 -249.5271 -92.658014 -431.30227 -224.62102 -521.60831 0 1495700 -521.60851 -521.60851 16.308035 16.556302 16.984332 15.383471 -521.60851 0 1495800 -521.60851 -521.60851 -0.011460921 0.078645125 -0.081403168 -0.03162472 -521.60851 0 1495900 -521.60851 -521.60851 -0.15646607 -0.14390683 -0.16262109 -0.16287029 -521.60851 0 1495989 -521.60851 -521.60851 -6.5346758e-05 -6.2817607e-05 -6.6680048e-05 -6.6542618e-05 -521.60851 0 Loop time of 0.62733 on 1 procs for 479 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 = -521.59682845 -521.608514688 -521.608514688 Force two-norm initial, final = 2.07558 8.45593e-08 Force max component initial, final = 1.76882 4.97514e-08 Final line search alpha, max atom move = 1 4.97514e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50834 | 0.50834 | 0.50834 | 0.0 | 81.03 Neigh | 0.044129 | 0.044129 | 0.044129 | 0.0 | 7.03 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 3.10 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.0548 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1495989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495989 -521.67799 -521.67799 -1523.4001 -1819.0674 -449.4631 -2301.6697 -521.67799 0 1496000 -521.6858 -521.6858 -1377.5061 -1679.8445 -1678.8075 -773.8663 -521.6858 0 1496100 -521.68774 -521.68774 -6.4189093 2.4278714 -5.0201668 -16.664432 -521.68774 0 1496200 -521.68776 -521.68776 -0.65035839 -7.3778598 5.858021 -0.4312364 -521.68776 0 1496300 -521.68776 -521.68776 -0.20383284 -0.63831342 0.020707877 0.0061070131 -521.68776 0 1496400 -521.68776 -521.68776 0.0087458573 0.010666226 0.0094099065 0.00616144 -521.68776 0 1496500 -521.68776 -521.68776 5.6737589e-07 6.3775156e-07 7.0400602e-07 3.603701e-07 -521.68776 0 1496600 -521.68776 -521.68776 3.5403994e-09 -1.5158031e-09 5.4232486e-08 -4.2095485e-08 -521.68776 0 1496622 -521.68776 -521.68776 -2.4414084e-09 -1.3598409e-08 1.2878031e-09 4.9863812e-09 -521.68776 0 Loop time of 0.844711 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.677988198 -521.687764073 -521.687764073 Force two-norm initial, final = 2.24296 1.4177e-11 Force max component initial, final = 1.71778 1.01467e-11 Final line search alpha, max atom move = 1 1.01467e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68242 | 0.68242 | 0.68242 | 0.0 | 80.79 Neigh | 0.061448 | 0.061448 | 0.061448 | 0.0 | 7.27 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 3.09 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.08 Other | | 0.07388 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496622 -521.7541 -521.7541 -1083.4466 -1353.1503 -338.03302 -1559.1564 -521.7541 0 1496700 -521.75838 -521.75838 18.979925 23.558203 7.2946247 26.086947 -521.75838 0 1496800 -521.7584 -521.7584 -2.116501 -5.6835881 -5.0057449 4.33983 -521.7584 0 1496900 -521.75841 -521.75841 -0.0090230364 0.29063001 -0.073374147 -0.24432497 -521.75841 0 1497000 -521.75841 -521.75841 -9.7042625e-06 -0.00050234296 2.6992705e-05 0.00044623747 -521.75841 0 1497100 -521.75841 -521.75841 -8.3786597e-09 -4.012441e-07 -3.5692942e-07 7.3303754e-07 -521.75841 0 1497200 -521.75841 -521.75841 -1.3242873e-08 -1.4656746e-08 -1.0498502e-08 -1.4573372e-08 -521.75841 0 1497218 -521.75841 -521.75841 -9.5838012e-09 -2.1758209e-08 -4.1616871e-09 -2.8315071e-09 -521.75841 0 Loop time of 0.766436 on 1 procs for 596 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 = -521.754100877 -521.758405841 -521.758405841 Force two-norm initial, final = 1.58013 1.70588e-11 Force max component initial, final = 1.16303 1.62285e-11 Final line search alpha, max atom move = 1 1.62285e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62065 | 0.62065 | 0.62065 | 0.0 | 80.98 Neigh | 0.053895 | 0.053895 | 0.053895 | 0.0 | 7.03 Comm | 0.023748 | 0.023748 | 0.023748 | 0.0 | 3.10 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.06738 | | | 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: 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 = 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 : 1497218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497218 -521.7928 -521.7928 -349.63082 -367.07048 -143.79169 -538.03029 -521.7928 0 1497300 -521.79342 -521.79342 -65.06446 -52.924967 -100.89152 -41.376894 -521.79342 0 1497400 -521.79345 -521.79345 -2.4897164 -0.63985518 -4.0468076 -2.7824864 -521.79345 0 1497500 -521.79345 -521.79345 0.19828218 0.92117831 -0.31785004 -0.008481746 -521.79345 0 1497600 -521.79345 -521.79345 -0.0453831 -0.11287395 -0.050781868 0.027506517 -521.79345 0 1497700 -521.79345 -521.79345 1.1793293e-05 1.0519859e-05 1.6737114e-05 8.1229058e-06 -521.79345 0 1497793 -521.79345 -521.79345 -1.1897577e-08 -3.082953e-08 -3.6715824e-08 3.1852624e-08 -521.79345 0 Loop time of 0.767911 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.792803933 -521.793450897 -521.793450897 Force two-norm initial, final = 0.507474 5.46561e-11 Force max component initial, final = 0.401213 2.73756e-11 Final line search alpha, max atom move = 1 2.73756e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62538 | 0.62538 | 0.62538 | 0.0 | 81.44 Neigh | 0.049314 | 0.049314 | 0.049314 | 0.0 | 6.42 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.06884 | | | 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: 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 = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497793 -521.77952 -521.77952 223.30231 293.09592 72.629971 304.18105 -521.77952 0 1497800 -521.77969 -521.77969 -155.31526 -85.364185 -384.91499 4.3334077 -521.77969 0 1497900 -521.77978 -521.77978 19.330031 11.989593 25.398238 20.602262 -521.77978 0 1498000 -521.77978 -521.77978 1.7606827 2.6036341 2.1061403 0.57227384 -521.77978 0 1498100 -521.77978 -521.77978 1.0980836 2.5385505 0.51955834 0.23614201 -521.77978 0 1498200 -521.77978 -521.77978 -0.014041593 -0.045356476 -0.087969868 0.091201565 -521.77978 0 1498300 -521.77978 -521.77978 0.0029821835 0.014162206 -0.025877906 0.020662251 -521.77978 0 1498400 -521.77978 -521.77978 -0.0036907001 0.023819376 -0.019036917 -0.015854559 -521.77978 0 1498500 -521.77978 -521.77978 2.8849651e-05 -0.0013904957 0.0038136442 -0.0023365995 -521.77978 0 1498600 -521.77978 -521.77978 2.3572213e-06 1.9532743e-06 -4.9747031e-06 1.0093093e-05 -521.77978 0 1498700 -521.77978 -521.77978 -3.8948867e-08 -1.7088475e-08 -5.6860229e-08 -4.2897896e-08 -521.77978 0 1498713 -521.77978 -521.77978 7.6290374e-09 -8.0576866e-08 1.5216142e-07 -4.8697447e-08 -521.77978 0 Loop time of 1.16661 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.77952056 -521.779784385 -521.779784385 Force two-norm initial, final = 0.32623 1.39414e-10 Force max component initial, final = 0.226809 1.13468e-10 Final line search alpha, max atom move = 1 1.13468e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98961 | 0.98961 | 0.98961 | 0.0 | 84.83 Neigh | 0.032549 | 0.032549 | 0.032549 | 0.0 | 2.79 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 2.95 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.09 Other | | 0.1087 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1498713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498713 -521.80517 -521.80517 -321.87967 -146.34898 -355.19827 -464.09177 -521.80517 0 1498800 -521.80551 -521.80551 -2.3881874 -7.9897082 -8.6439255 9.4690714 -521.80551 0 1498900 -521.80552 -521.80552 -0.033239308 0.0052632378 -0.2320374 0.12705624 -521.80552 0 1499000 -521.80552 -521.80552 -0.011754863 -0.058735415 -0.21447252 0.23794334 -521.80552 0 1499100 -521.80552 -521.80552 -0.018902917 0.074462753 -0.054906792 -0.07626471 -521.80552 0 1499200 -521.80552 -521.80552 -1.6648513e-06 -2.103569e-05 9.1472509e-06 6.893885e-06 -521.80552 0 1499291 -521.80552 -521.80552 -5.3719735e-09 -7.977195e-09 -1.5403751e-09 -6.5983503e-09 -521.80552 0 Loop time of 0.772397 on 1 procs for 578 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 = -521.805167133 -521.805520073 -521.805520073 Force two-norm initial, final = 0.455947 1.33048e-11 Force max component initial, final = 0.346066 5.94777e-12 Final line search alpha, max atom move = 1 5.94777e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63525 | 0.63525 | 0.63525 | 0.0 | 82.24 Neigh | 0.046252 | 0.046252 | 0.046252 | 0.0 | 5.99 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.09 Other | | 0.06683 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 76 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 : 1499291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499291 -521.74405 -521.74405 505.29261 481.59389 220.76444 813.5195 -521.74405 0 1499300 -521.74489 -521.74489 -53.129015 -55.448011 -45.866301 -58.072733 -521.74489 0 1499400 -521.74524 -521.74524 8.469876 9.9807361 10.496615 4.9322773 -521.74524 0 1499500 -521.74524 -521.74524 0.013552172 1.1002826 0.10922745 -1.1688535 -521.74524 0 1499600 -521.74524 -521.74524 -0.053923191 -0.069264461 -0.031316526 -0.061188584 -521.74524 0 1499700 -521.74524 -521.74524 -7.1120498e-07 -1.3244626e-06 -5.9136793e-06 5.1045269e-06 -521.74524 0 1499800 -521.74524 -521.74524 -4.4915897e-08 -5.2147252e-08 -8.1132713e-08 -1.4677265e-09 -521.74524 0 1499820 -521.74524 -521.74524 -1.6824657e-07 -1.0002881e-07 -2.1750821e-08 -3.8296008e-07 -521.74524 0 Loop time of 0.693129 on 1 procs for 529 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 = -521.74404786 -521.745241572 -521.745241572 Force two-norm initial, final = 0.737334 2.95965e-10 Force max component initial, final = 0.606579 2.85537e-10 Final line search alpha, max atom move = 1 2.85537e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5634 | 0.5634 | 0.5634 | 0.0 | 81.28 Neigh | 0.046626 | 0.046626 | 0.046626 | 0.0 | 6.73 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 3.09 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.0609 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499820 -521.65441 -521.65441 845.1031 655.57071 555.17738 1324.5612 -521.65441 0 1499900 -521.65745 -521.65745 -47.318326 -28.27662 -56.069982 -57.608378 -521.65745 0 1500000 -521.65747 -521.65747 -1.8655637 -3.1894406 -3.2223156 0.81506506 -521.65747 0 1500100 -521.65747 -521.65747 -0.10728143 -0.43373124 -0.047547771 0.15943471 -521.65747 0 1500200 -521.65747 -521.65747 -0.00018460356 0.00063943596 -0.0040836169 0.0028903703 -521.65747 0 1500300 -521.65747 -521.65747 1.1022344e-05 6.2016155e-06 5.766823e-06 2.1098595e-05 -521.65747 0 1500400 -521.65747 -521.65747 1.5864736e-08 -2.6249208e-08 7.151698e-08 2.326436e-09 -521.65747 0 1500455 -521.65747 -521.65747 -1.3329618e-08 -9.147783e-09 -1.7283662e-08 -1.3557409e-08 -521.65747 0 Loop time of 0.845756 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.654410926 -521.657468967 -521.657468967 Force two-norm initial, final = 1.19606 1.88553e-11 Force max component initial, final = 0.987765 1.28931e-11 Final line search alpha, max atom move = 1 1.28931e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68497 | 0.68497 | 0.68497 | 0.0 | 80.99 Neigh | 0.058666 | 0.058666 | 0.058666 | 0.0 | 6.94 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 3.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.07507 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 103 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 : 1500455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500455 -521.56017 -521.56017 1116.8546 833.78289 833.65481 1683.1261 -521.56017 0 1500500 -521.56489 -521.56489 -110.66932 -235.64908 -351.12976 254.77087 -521.56489 0 1500600 -521.56516 -521.56516 -3.0608781 -2.4264636 -2.4244358 -4.3317348 -521.56516 0 1500700 -521.56516 -521.56516 0.97151863 0.81520782 0.87241896 1.2269291 -521.56516 0 1500800 -521.56516 -521.56516 0.095084527 0.13088423 0.085737724 0.068631629 -521.56516 0 1500900 -521.56516 -521.56516 -1.2963932e-05 -2.2734462e-05 7.2895288e-06 -2.3446864e-05 -521.56516 0 1501000 -521.56516 -521.56516 -3.5115542e-07 -3.0337115e-07 3.8770595e-07 -1.1378011e-06 -521.56516 0 1501043 -521.56516 -521.56516 -2.0016489e-07 -1.3126273e-07 -2.3266949e-07 -2.3656244e-07 -521.56516 0 Loop time of 0.786682 on 1 procs for 588 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 = -521.560172768 -521.56516069 -521.56516069 Force two-norm initial, final = 1.55289 2.66587e-10 Force max component initial, final = 1.2555 1.76464e-10 Final line search alpha, max atom move = 1 1.76464e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63986 | 0.63986 | 0.63986 | 0.0 | 81.34 Neigh | 0.05179 | 0.05179 | 0.05179 | 0.0 | 6.58 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 3.09 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06989 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 88 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 : 1501043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501043 -521.47994 -521.47994 1164.6329 845.84854 919.35948 1728.6908 -521.47994 0 1501100 -521.48516 -521.48516 -35.005802 -21.392341 -49.969893 -33.655172 -521.48516 0 1501200 -521.48538 -521.48538 1.5019154 0.94985922 0.9807725 2.5751145 -521.48538 0 1501300 -521.48538 -521.48538 0.0056418332 0.038516402 0.10665522 -0.12824612 -521.48538 0 1501400 -521.48538 -521.48538 -0.0073679091 -0.012405109 -0.0062402259 -0.0034583925 -521.48538 0 1501500 -521.48538 -521.48538 -7.2570919e-08 -1.9949658e-06 -3.0057175e-07 2.0778248e-06 -521.48538 0 1501600 -521.48538 -521.48538 1.2611153e-06 1.3595882e-06 1.375641e-06 1.0481166e-06 -521.48538 0 1501697 -521.48538 -521.48538 -2.9026823e-09 -1.0589753e-09 -3.0751534e-09 -4.5739182e-09 -521.48538 0 Loop time of 0.856386 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.479940246 -521.485378632 -521.485378632 Force two-norm initial, final = 1.60977 6.23237e-12 Force max component initial, final = 1.29002 3.41341e-12 Final line search alpha, max atom move = 1 3.41341e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69681 | 0.69681 | 0.69681 | 0.0 | 81.37 Neigh | 0.05763 | 0.05763 | 0.05763 | 0.0 | 6.73 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 3.07 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.08 Other | | 0.0748 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1501697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501697 -521.41936 -521.41936 943.77774 603.80194 804.3243 1423.207 -521.41936 0 1501700 -521.41954 -521.41954 192.34701 257.7432 216.72 102.57783 -521.41954 0 1501800 -521.42321 -521.42321 -81.312789 -105.37163 -143.47827 4.9115338 -521.42321 0 1501900 -521.42325 -521.42325 -2.2618662 -2.8791021 -3.4779388 -0.42855764 -521.42325 0 1502000 -521.42325 -521.42325 -0.81074994 -1.2674368 -0.10409693 -1.0607161 -521.42325 0 1502100 -521.42325 -521.42325 -0.49721696 -0.50419927 -0.48834514 -0.49910646 -521.42325 0 1502200 -521.42325 -521.42325 -0.0061634098 0.0070454655 -0.019878215 -0.0056574801 -521.42325 0 1502300 -521.42325 -521.42325 -2.2538622e-06 -2.3734782e-06 -2.3107009e-06 -2.0774076e-06 -521.42325 0 1502372 -521.42325 -521.42325 -3.9807988e-09 -2.5191042e-09 -3.2147284e-09 -6.2085636e-09 -521.42325 0 Loop time of 0.904999 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 = -521.419364248 -521.423248915 -521.423248915 Force two-norm initial, final = 1.31532 8.74483e-12 Force max component initial, final = 1.06256 4.63546e-12 Final line search alpha, max atom move = 1 4.63546e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72322 | 0.72322 | 0.72322 | 0.0 | 79.91 Neigh | 0.075643 | 0.075643 | 0.075643 | 0.0 | 8.36 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 3.12 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.09 Other | | 0.07696 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 128 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 : 1502372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502372 -521.37356 -521.37356 598.25418 243.81558 604.38364 946.56333 -521.37356 0 1502400 -521.37516 -521.37516 85.101596 43.26974 65.918936 146.11611 -521.37516 0 1502500 -521.37537 -521.37537 8.8199872 11.761997 4.3631032 10.334862 -521.37537 0 1502600 -521.37538 -521.37538 1.3323083 1.9349841 -0.10688468 2.1688255 -521.37538 0 1502700 -521.37538 -521.37538 0.32287321 0.10901002 0.48305024 0.37655938 -521.37538 0 1502800 -521.37538 -521.37538 -0.022409515 -0.11330394 0.13022808 -0.084152684 -521.37538 0 1502900 -521.37538 -521.37538 -0.0098138096 0.037190272 -0.048970174 -0.017661527 -521.37538 0 1502983 -521.37538 -521.37538 0.049014015 0.05612228 0.040459034 0.050460732 -521.37538 0 Loop time of 0.823938 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.373557016 -521.375379467 -521.375379467 Force two-norm initial, final = 0.867662 6.59813e-05 Force max component initial, final = 0.706992 4.19323e-05 Final line search alpha, max atom move = 1 4.19323e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67955 | 0.67955 | 0.67955 | 0.0 | 82.48 Neigh | 0.045084 | 0.045084 | 0.045084 | 0.0 | 5.47 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 3.01 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.07362 | | | 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: 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 : 1502983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502983 -521.33663 -521.33663 299.33175 -41.668171 424.53953 515.12388 -521.33663 0 1503000 -521.33706 -521.33706 -17.254699 -83.682544 123.22975 -91.3113 -521.33706 0 1503100 -521.33717 -521.33717 17.291817 13.340448 10.599605 27.935398 -521.33717 0 1503200 -521.33718 -521.33718 0.084972022 0.075004923 0.05878123 0.12112991 -521.33718 0 1503300 -521.33718 -521.33718 0.059520193 0.056807424 0.031953425 0.08979973 -521.33718 0 1503400 -521.33718 -521.33718 0.00044741102 0.00016006159 0.00081529409 0.00036687738 -521.33718 0 1503500 -521.33718 -521.33718 1.1355731e-05 3.0831125e-06 1.4751123e-05 1.6232957e-05 -521.33718 0 1503600 -521.33718 -521.33718 -7.8482989e-09 6.4845249e-09 -3.3361705e-09 -2.6693251e-08 -521.33718 0 1503610 -521.33718 -521.33718 -1.3342496e-08 -1.4626471e-08 -1.139499e-08 -1.4006027e-08 -521.33718 0 Loop time of 0.82351 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.336629438 -521.337181697 -521.337181697 Force two-norm initial, final = 0.503968 1.96415e-11 Force max component initial, final = 0.384854 1.09302e-11 Final line search alpha, max atom move = 1 1.09302e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67984 | 0.67984 | 0.67984 | 0.0 | 82.55 Neigh | 0.044637 | 0.044637 | 0.044637 | 0.0 | 5.42 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.99 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.07352 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1503610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503610 -521.30651 -521.30651 123.36814 -162.34967 289.64925 242.80485 -521.30651 0 1503700 -521.30661 -521.30661 -12.880991 -19.250591 -7.2881908 -12.10419 -521.30661 0 1503800 -521.30661 -521.30661 -0.032614169 0.15596164 -0.29149233 0.037688183 -521.30661 0 1503900 -521.30661 -521.30661 0.022397587 0.008441213 -0.011876703 0.070628251 -521.30661 0 1504000 -521.30661 -521.30661 0.00045276495 0.0010685471 -0.004551814 0.0048415618 -521.30661 0 1504100 -521.30661 -521.30661 1.8225588e-06 1.9582264e-06 1.4648032e-06 2.044647e-06 -521.30661 0 1504118 -521.30661 -521.30661 2.0021253e-08 1.1995552e-08 2.1918762e-08 2.6149444e-08 -521.30661 0 Loop time of 0.637219 on 1 procs for 508 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 = -521.306507907 -521.306606886 -521.306606886 Force two-norm initial, final = 0.30823 4.00158e-11 Force max component initial, final = 0.216431 1.9539e-11 Final line search alpha, max atom move = 1 1.9539e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 85.77 Neigh | 0.013522 | 0.013522 | 0.013522 | 0.0 | 2.12 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 2.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05827 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1504118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504118 -521.28413 -521.28413 46.351119 -154.045 156.12647 136.97189 -521.28413 0 1504200 -521.28418 -521.28418 -4.9981895 -3.8492614 -3.9038688 -7.2414382 -521.28418 0 1504300 -521.28418 -521.28418 0.074683715 0.17542141 0.0078041953 0.040825539 -521.28418 0 1504400 -521.28418 -521.28418 0.031648648 0.056943077 -0.069941962 0.10794483 -521.28418 0 1504500 -521.28418 -521.28418 0.035876508 0.29638668 -0.21628912 0.027531962 -521.28418 0 1504564 -521.28418 -521.28418 -0.00010883057 -0.00022945544 0.0011013584 -0.0011983946 -521.28418 0 Loop time of 0.553619 on 1 procs for 446 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 = -521.284131179 -521.284180111 -521.284180111 Force two-norm initial, final = 0.195488 2.08806e-06 Force max component initial, final = 0.116667 8.9549e-07 Final line search alpha, max atom move = 1 8.9549e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48235 | 0.48235 | 0.48235 | 0.0 | 87.13 Neigh | 0.0035241 | 0.0035241 | 0.0035241 | 0.0 | 0.64 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 2.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.09 Other | | 0.05162 | | | 9.32 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: 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 : 1504564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504564 -521.27197 -521.27197 13.567449 -91.119455 -15.880986 147.70279 -521.27197 0 1504600 -521.27212 -521.27212 -6.645321 -1.36522 -5.1985216 -13.372221 -521.27212 0 1504700 -521.27212 -521.27212 -0.93196249 -1.2515918 -0.9066552 -0.63764047 -521.27212 0 1504800 -521.27212 -521.27212 0.090701514 0.66105759 -0.12969668 -0.25925637 -521.27212 0 1504900 -521.27212 -521.27212 -0.1380769 -0.39885236 -0.25408846 0.23871014 -521.27212 0 1505000 -521.27212 -521.27212 -7.3485592e-05 0.00066120474 -0.00023190082 -0.00064976069 -521.27212 0 1505100 -521.27212 -521.27212 -8.4613822e-06 1.4326838e-05 -1.7084186e-05 -2.2626799e-05 -521.27212 0 1505200 -521.27212 -521.27212 1.0280144e-08 -1.5361068e-08 2.530243e-08 2.089907e-08 -521.27212 0 1505202 -521.27212 -521.27212 1.4898453e-08 5.9736192e-08 -1.123623e-08 -3.8046038e-09 -521.27212 0 Loop time of 0.81708 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271970948 -521.272123626 -521.272123626 Force two-norm initial, final = 0.142261 5.34966e-11 Force max component initial, final = 0.110374 4.46405e-11 Final line search alpha, max atom move = 1 4.46405e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70639 | 0.70639 | 0.70639 | 0.0 | 86.45 Neigh | 0.010758 | 0.010758 | 0.010758 | 0.0 | 1.32 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.076 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1505202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505202 -521.27292 -521.27292 -17.680222 -34.955918 -214.25684 196.17209 -521.27292 0 1505300 -521.27324 -521.27324 -1.2694296 -1.3480935 -1.5871146 -0.87308088 -521.27324 0 1505400 -521.27324 -521.27324 -0.46270788 -0.26099681 -0.96556555 -0.16156128 -521.27324 0 1505500 -521.27324 -521.27324 -0.66544661 -0.0046118817 -0.92145026 -1.0702777 -521.27324 0 1505600 -521.27324 -521.27324 -0.34116356 -0.65721643 -0.45645704 0.090182783 -521.27324 0 1505700 -521.27324 -521.27324 -0.36844701 -0.29640359 -0.5889288 -0.22000863 -521.27324 0 1505800 -521.27324 -521.27324 -0.18925112 -0.074867275 -0.38874297 -0.10414311 -521.27324 0 1505900 -521.27324 -521.27324 -0.1666584 0.042322812 -0.26736556 -0.27493244 -521.27324 0 1505941 -521.27324 -521.27324 0.0014587789 -0.045818954 0.048539688 0.0016556025 -521.27324 0 Loop time of 0.963346 on 1 procs for 739 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 = -521.272918046 -521.273241574 -521.273241574 Force two-norm initial, final = 0.233743 4.99761e-05 Force max component initial, final = 0.160106 3.62733e-05 Final line search alpha, max atom move = 1 3.62733e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82898 | 0.82898 | 0.82898 | 0.0 | 86.05 Neigh | 0.015768 | 0.015768 | 0.015768 | 0.0 | 1.64 Comm | 0.027314 | 0.027314 | 0.027314 | 0.0 | 2.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.0902 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1505941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505941 -521.28823 -521.28823 -78.327246 -42.32341 -385.63526 192.97693 -521.28823 0 1506000 -521.28874 -521.28874 -0.07561546 -0.13165762 0.17441805 -0.26960681 -521.28874 0 1506100 -521.28874 -521.28874 0.055613386 0.047363737 0.063017979 0.056458443 -521.28874 0 1506200 -521.28874 -521.28874 -0.0025190411 -0.0019099937 -0.0023576974 -0.0032894322 -521.28874 0 1506300 -521.28874 -521.28874 -1.174783e-06 5.0245245e-07 -1.0531767e-06 -2.9736247e-06 -521.28874 0 1506400 -521.28874 -521.28874 -1.0820422e-07 -1.4429654e-07 -8.2389819e-08 -9.7926292e-08 -521.28874 0 1506454 -521.28874 -521.28874 3.1985568e-08 3.5413182e-08 2.6592596e-08 3.3950926e-08 -521.28874 0 Loop time of 0.65513 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.288225338 -521.288743488 -521.288743488 Force two-norm initial, final = 0.339624 5.13972e-11 Force max component initial, final = 0.288161 2.64606e-11 Final line search alpha, max atom move = 1 2.64606e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56657 | 0.56657 | 0.56657 | 0.0 | 86.48 Neigh | 0.0085006 | 0.0085006 | 0.0085006 | 0.0 | 1.30 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.06074 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 : 1506454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506454 -521.31496 -521.31496 -155.79813 -120.36889 -456.67831 109.65281 -521.31496 0 1506500 -521.31561 -521.31561 -46.484259 -29.189886 -37.927759 -72.335133 -521.31561 0 1506600 -521.31561 -521.31561 2.8878961 0.52722299 -0.10301518 8.2394804 -521.31561 0 1506700 -521.31561 -521.31561 3.1991023 6.8986009 -0.83628144 3.5349875 -521.31561 0 1506800 -521.31561 -521.31561 2.3508068 5.57649 2.2070634 -0.73113299 -521.31561 0 1506900 -521.31562 -521.31562 -0.56317415 -0.92530937 -0.75738736 -0.0068257109 -521.31562 0 1507000 -521.31562 -521.31562 -0.33000191 -0.67094798 -0.32967044 0.010612701 -521.31562 0 1507100 -521.31562 -521.31562 -0.25542745 0.032837775 -0.64163816 -0.15748196 -521.31562 0 1507200 -521.31562 -521.31562 0.006130748 0.0088263445 -0.0038471046 0.013413004 -521.31562 0 1507300 -521.31562 -521.31562 0.00024699983 -0.0083191157 -0.0032451478 0.012305263 -521.31562 0 1507400 -521.31562 -521.31562 0.00093163392 0.0011240613 0.0017350473 -6.4206838e-05 -521.31562 0 1507500 -521.31562 -521.31562 0.00031462622 0.00093472895 0.00038608776 -0.00037693805 -521.31562 0 1507600 -521.31562 -521.31562 -3.0002311e-07 -1.1313665e-07 7.240715e-08 -8.5933982e-07 -521.31562 0 1507658 -521.31562 -521.31562 8.8245227e-09 4.7928239e-09 2.0140989e-08 1.5397556e-09 -521.31562 0 Loop time of 1.5228 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.314958635 -521.315615855 -521.315615855 Force two-norm initial, final = 0.379141 1.67422e-11 Force max component initial, final = 0.341227 1.50497e-11 Final line search alpha, max atom move = 1 1.50497e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 85.86 Neigh | 0.032524 | 0.032524 | 0.032524 | 0.0 | 2.14 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 2.83 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.09 Other | | 0.138 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1507658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507658 -521.34474 -521.34474 -196.94877 -207.84907 -386.3632 3.3659584 -521.34474 0 1507700 -521.34531 -521.34531 1.0475478 -3.3828091 -4.0863282 10.611781 -521.34531 0 1507800 -521.34532 -521.34532 2.8190054 3.0751347 0.3359885 5.045893 -521.34532 0 1507900 -521.34532 -521.34532 2.9377377 0.72351258 6.1454331 1.9442673 -521.34532 0 1508000 -521.34532 -521.34532 0.97939462 1.3114422 1.3683171 0.25842457 -521.34532 0 1508100 -521.34533 -521.34533 0.63343482 1.4038654 0.74026946 -0.24383038 -521.34533 0 1508200 -521.34533 -521.34533 0.10350124 0.033055202 0.21178517 0.065663344 -521.34533 0 1508300 -521.34533 -521.34533 0.066967498 0.067596489 0.038606845 0.09469916 -521.34533 0 1508400 -521.34533 -521.34533 0.10462692 0.12996675 0.11016951 0.073744503 -521.34533 0 1508500 -521.34533 -521.34533 -0.00014103077 0.0034461951 0.00033389569 -0.0042031831 -521.34533 0 1508600 -521.34533 -521.34533 -7.0743705e-06 1.5052233e-05 -4.4351614e-05 8.0762701e-06 -521.34533 0 1508700 -521.34533 -521.34533 -4.1433953e-06 -4.0417167e-06 -5.6559675e-06 -2.7325018e-06 -521.34533 0 1508800 -521.34533 -521.34533 1.4000029e-07 6.4768389e-08 2.2687151e-07 1.2836096e-07 -521.34533 0 1508895 -521.34533 -521.34533 7.231851e-09 1.3409111e-08 -3.006973e-09 1.1293415e-08 -521.34533 0 Loop time of 1.59016 on 1 procs for 1237 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.344740272 -521.345325095 -521.345325095 Force two-norm initial, final = 0.343558 1.43096e-11 Force max component initial, final = 0.288662 1.00176e-11 Final line search alpha, max atom move = 1 1.00176e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3711 | 1.3711 | 1.3711 | 0.0 | 86.22 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 1.70 Comm | 0.044654 | 0.044654 | 0.044654 | 0.0 | 2.81 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.10 Other | | 0.1456 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1508895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508895 -521.3655 -521.3655 -159.88445 -209.52284 -221.8294 -48.301095 -521.3655 0 1508900 -521.36569 -521.36569 -29.548305 192.47418 230.74254 -511.86163 -521.36569 0 1509000 -521.36578 -521.36578 -5.3074776 -5.2524983 -5.3634036 -5.3065309 -521.36578 0 1509100 -521.36578 -521.36578 -5.2462612 -3.3044895 -6.785957 -5.648337 -521.36578 0 1509200 -521.36578 -521.36578 -2.1042923 -2.4588362 -1.0681139 -2.7859269 -521.36578 0 1509300 -521.36578 -521.36578 -0.19874365 -0.10548256 -0.30743463 -0.18331377 -521.36578 0 1509400 -521.36578 -521.36578 -0.15870546 -0.3495647 -0.087343194 -0.039208484 -521.36578 0 1509500 -521.36578 -521.36578 -0.50548131 0.24990424 -0.99079995 -0.77554823 -521.36578 0 1509600 -521.36578 -521.36578 -0.06437969 -0.082416425 -0.10764995 -0.0030727001 -521.36578 0 1509700 -521.36578 -521.36578 0.00089229616 0.0010659421 0.0028744178 -0.0012634714 -521.36578 0 1509800 -521.36578 -521.36578 8.4722105e-07 4.1410148e-07 1.5461314e-06 5.8143022e-07 -521.36578 0 1509900 -521.36578 -521.36578 -1.2196179e-07 -1.29787e-07 -1.4990101e-07 -8.6197366e-08 -521.36578 0 1509936 -521.36578 -521.36578 -9.7218718e-09 -1.010731e-08 -8.5476737e-09 -1.0510632e-08 -521.36578 0 Loop time of 1.35034 on 1 procs for 1041 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.365504163 -521.365780271 -521.365780271 Force two-norm initial, final = 0.241084 1.35608e-11 Force max component initial, final = 0.165719 7.85154e-12 Final line search alpha, max atom move = 1 7.85154e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 85.59 Neigh | 0.031503 | 0.031503 | 0.031503 | 0.0 | 2.33 Comm | 0.038503 | 0.038503 | 0.038503 | 0.0 | 2.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.09 Other | | 0.1231 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1509936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509936 -521.36723 -521.36723 -23.718663 -3.598277 -53.569913 -13.987799 -521.36723 0 1510000 -521.36725 -521.36725 1.8937539 2.717342 1.646435 1.3174846 -521.36725 0 1510100 -521.36725 -521.36725 -0.036565541 -0.30492189 -0.77734404 0.97256931 -521.36725 0 1510200 -521.36725 -521.36725 0.95122022 1.2527305 1.0411117 0.55981843 -521.36725 0 1510300 -521.36725 -521.36725 0.019201521 -0.60935903 -0.91495056 1.5819142 -521.36725 0 1510400 -521.36725 -521.36725 -0.0030468628 -0.016561762 -0.011779937 0.01920111 -521.36725 0 1510500 -521.36725 -521.36725 0.011331238 -0.022660369 -0.0057226118 0.062376696 -521.36725 0 1510600 -521.36725 -521.36725 -0.0034854128 0.021282547 0.040578526 -0.072317311 -521.36725 0 1510700 -521.36725 -521.36725 -0.015360777 -0.015333036 -0.015875454 -0.014873841 -521.36725 0 1510800 -521.36725 -521.36725 -3.956481e-07 -1.3342765e-06 -2.2032075e-06 2.3505397e-06 -521.36725 0 1510900 -521.36725 -521.36725 1.5710723e-07 1.0309189e-07 2.115111e-07 1.5671872e-07 -521.36725 0 1510952 -521.36725 -521.36725 1.2968615e-07 -1.858559e-07 5.8240943e-08 5.1667339e-07 -521.36725 0 Loop time of 1.31075 on 1 procs for 1016 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.367230492 -521.367248187 -521.367248187 Force two-norm initial, final = 0.0455602 4.34409e-10 Force max component initial, final = 0.0400169 3.85954e-10 Final line search alpha, max atom move = 1 3.85954e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 87.58 Neigh | 0.0024412 | 0.0024412 | 0.0024412 | 0.0 | 0.19 Comm | 0.036169 | 0.036169 | 0.036169 | 0.0 | 2.76 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.10 Other | | 0.1227 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1510952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510952 -521.34874 -521.34874 207.6876 459.22067 59.51575 104.32638 -521.34874 0 1511000 -521.34911 -521.34911 -4.337935 7.4470161 -16.292171 -4.1686504 -521.34911 0 1511100 -521.34912 -521.34912 0.28547291 0.43582201 -0.082902828 0.50349954 -521.34912 0 1511200 -521.34912 -521.34912 0.79649161 0.18818355 1.6081967 0.59309452 -521.34912 0 1511300 -521.34912 -521.34912 0.47921017 0.92740544 0.41172456 0.098500509 -521.34912 0 1511400 -521.34912 -521.34912 2.5787029e-05 0.00066103517 0.003080619 -0.0036642931 -521.34912 0 1511500 -521.34912 -521.34912 -6.5372133e-06 -1.7401089e-05 1.5761287e-05 -1.7971838e-05 -521.34912 0 1511575 -521.34912 -521.34912 1.7911422e-08 2.0133708e-08 7.9976638e-09 2.5602895e-08 -521.34912 0 Loop time of 0.78401 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.348735155 -521.349122854 -521.349122854 Force two-norm initial, final = 0.363366 3.89064e-11 Force max component initial, final = 0.343036 1.91266e-11 Final line search alpha, max atom move = 1 1.91266e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67797 | 0.67797 | 0.67797 | 0.0 | 86.47 Neigh | 0.011532 | 0.011532 | 0.011532 | 0.0 | 1.47 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 2.84 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.07143 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1511575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511575 -521.31905 -521.31905 377.9278 786.90542 106.53828 240.33971 -521.31905 0 1511600 -521.32056 -521.32056 -78.25466 -271.49125 -44.186428 80.913701 -521.32056 0 1511700 -521.32064 -521.32064 0.96164172 -0.51265837 -1.3178847 4.7154682 -521.32064 0 1511800 -521.32064 -521.32064 0.31501631 -0.18245668 0.6831797 0.4443259 -521.32064 0 1511900 -521.32064 -521.32064 0.17266033 -0.3074732 0.66241009 0.16304411 -521.32064 0 1512000 -521.32064 -521.32064 -0.032792804 -0.03653033 -0.032271195 -0.029576888 -521.32064 0 1512100 -521.32064 -521.32064 0.0014995238 -0.00031061914 0.0064284756 -0.0016192851 -521.32064 0 1512200 -521.32064 -521.32064 -0.00020488335 -0.0008118737 -0.0012213853 0.001418609 -521.32064 0 1512300 -521.32064 -521.32064 1.9936982e-05 4.3635201e-05 2.7039192e-05 -1.0863446e-05 -521.32064 0 1512312 -521.32064 -521.32064 -2.0243328e-08 -1.0480427e-06 -4.2856917e-07 1.4158819e-06 -521.32064 0 Loop time of 0.957793 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.319047621 -521.320643383 -521.320643383 Force two-norm initial, final = 0.639727 9.64684e-09 Force max component initial, final = 0.587871 1.87418e-09 Final line search alpha, max atom move = 1 1.87418e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81011 | 0.81011 | 0.81011 | 0.0 | 84.58 Neigh | 0.033502 | 0.033502 | 0.033502 | 0.0 | 3.50 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 2.90 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.09 Other | | 0.08532 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1512312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512312 -521.28928 -521.28928 303.16166 506.81389 94.919152 307.75192 -521.28928 0 1512400 -521.29193 -521.29193 -29.744152 -38.085366 -29.671311 -21.475779 -521.29193 0 1512500 -521.29194 -521.29194 4.0863686 5.4708659 4.0620001 2.7262399 -521.29194 0 1512600 -521.29194 -521.29194 -0.15819971 -0.40072235 -0.051328667 -0.02254811 -521.29194 0 1512700 -521.29194 -521.29194 -0.004783312 -0.0065780054 -0.0022359937 -0.0055359367 -521.29194 0 1512800 -521.29194 -521.29194 -0.00036304892 0.00012738409 -0.00050608677 -0.00071044409 -521.29194 0 1512900 -521.29194 -521.29194 1.0415479e-07 1.0565928e-07 -7.4431119e-09 2.1424821e-07 -521.29194 0 1512976 -521.29194 -521.29194 6.8721141e-08 6.0464496e-08 5.9567731e-09 1.3974215e-07 -521.29194 0 Loop time of 0.876872 on 1 procs for 664 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 = -521.289282208 -521.291937304 -521.291937304 Force two-norm initial, final = 0.494175 1.14498e-10 Force max component initial, final = 0.3787 1.04424e-10 Final line search alpha, max atom move = 1 1.04424e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7431 | 0.7431 | 0.7431 | 0.0 | 84.74 Neigh | 0.028109 | 0.028109 | 0.028109 | 0.0 | 3.21 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 2.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.07922 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 : 1512976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512976 -521.26326 -521.26326 94.977522 -113.87508 48.963847 349.84379 -521.26326 0 1513000 -521.2662 -521.2662 75.573515 155.77235 80.809233 -9.8610365 -521.2662 0 1513100 -521.26647 -521.26647 -4.9298891 -8.1775125 -6.468308 -0.14384681 -521.26647 0 1513200 -521.26648 -521.26648 -0.085067171 -0.10899688 -0.0080406927 -0.13816394 -521.26648 0 1513300 -521.26648 -521.26648 0.011672127 -0.0002000483 0.16287497 -0.12765854 -521.26648 0 1513400 -521.26648 -521.26648 0.00086727459 0.00017257956 0.00082897148 0.0016002727 -521.26648 0 1513500 -521.26648 -521.26648 4.3030263e-06 2.8104808e-06 4.1045782e-06 5.9940199e-06 -521.26648 0 1513600 -521.26648 -521.26648 -8.7603895e-08 -4.7377691e-08 -1.5323147e-07 -6.2202524e-08 -521.26648 0 1513638 -521.26648 -521.26648 -7.0805775e-08 -1.1637602e-07 -7.2294736e-08 -2.3746571e-08 -521.26648 0 Loop time of 0.883888 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.263259501 -521.266476393 -521.266476393 Force two-norm initial, final = 0.360993 1.1092e-10 Force max component initial, final = 0.261469 8.70005e-11 Final line search alpha, max atom move = 1 8.70005e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72701 | 0.72701 | 0.72701 | 0.0 | 82.25 Neigh | 0.052122 | 0.052122 | 0.052122 | 0.0 | 5.90 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 3.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.07711 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1513638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513638 -521.23944 -521.23944 24.438837 -404.04012 1.4812692 475.87536 -521.23944 0 1513700 -521.24332 -521.24332 3.3040274 1.3141294 -3.1992104 11.797163 -521.24332 0 1513800 -521.2434 -521.2434 0.60631511 -1.0167122 3.6713268 -0.83566927 -521.2434 0 1513900 -521.2434 -521.2434 -0.77649947 -0.94610876 -0.84125371 -0.54213594 -521.2434 0 1514000 -521.2434 -521.2434 0.075395178 0.14981503 -0.20002476 0.27639527 -521.2434 0 1514100 -521.2434 -521.2434 -0.1372921 -0.23980096 -0.11521716 -0.05685817 -521.2434 0 1514200 -521.2434 -521.2434 -0.00029946925 -0.00031433712 -0.00031368961 -0.00027038103 -521.2434 0 1514300 -521.2434 -521.2434 1.7541196e-08 9.4683873e-09 6.7009958e-07 -6.2694438e-07 -521.2434 0 1514400 -521.2434 -521.2434 1.002736e-07 1.2321739e-07 -6.1818041e-10 1.782216e-07 -521.2434 0 1514439 -521.2434 -521.2434 -7.4734785e-09 -7.6517858e-09 -1.0338313e-08 -4.4303364e-09 -521.2434 0 Loop time of 1.03433 on 1 procs for 801 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 = -521.239440604 -521.243400205 -521.243400205 Force two-norm initial, final = 0.532165 1.58242e-11 Force max component initial, final = 0.355732 7.7295e-12 Final line search alpha, max atom move = 1 7.7295e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87214 | 0.87214 | 0.87214 | 0.0 | 84.32 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 3.75 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 2.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09232 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1514439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514439 -521.21618 -521.21618 164.5154 -163.33269 -30.800679 687.67956 -521.21618 0 1514500 -521.22114 -521.22114 -44.150913 -100.50918 11.378874 -43.32243 -521.22114 0 1514600 -521.22121 -521.22121 -5.4582718 -11.70972 -9.316153 4.6510577 -521.22121 0 1514700 -521.22121 -521.22121 0.87065285 -0.018525904 2.3037132 0.32677125 -521.22121 0 1514800 -521.22121 -521.22121 -0.076730642 -0.26198978 1.156296 -1.1244982 -521.22121 0 1514900 -521.22121 -521.22121 0.0013420473 0.0029223318 -0.0042320881 0.0053358981 -521.22121 0 1515000 -521.22121 -521.22121 -0.00082528206 -0.0021316676 -0.0062537942 0.0059096156 -521.22121 0 1515100 -521.22121 -521.22121 -3.4308539e-05 -2.3206725e-05 -5.3051202e-05 -2.6667691e-05 -521.22121 0 1515147 -521.22121 -521.22121 6.26976e-05 0.00017893529 0.00015847111 -0.0001493136 -521.22121 0 Loop time of 0.894879 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.216178671 -521.221214178 -521.221214178 Force two-norm initial, final = 0.601796 2.11068e-07 Force max component initial, final = 0.514161 1.33835e-07 Final line search alpha, max atom move = 1 1.33835e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74844 | 0.74844 | 0.74844 | 0.0 | 83.64 Neigh | 0.040576 | 0.040576 | 0.040576 | 0.0 | 4.53 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 2.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.08 Other | | 0.07856 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1515147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515147 -521.19256 -521.19256 325.08509 180.94132 -57.076949 851.39089 -521.19256 0 1515200 -521.19812 -521.19812 -135.2403 -102.57492 -177.86879 -125.27718 -521.19812 0 1515300 -521.19823 -521.19823 1.5400318 0.44541761 0.45750709 3.7171706 -521.19823 0 1515400 -521.19824 -521.19824 -0.79759853 -0.17320512 -1.2717276 -0.94786289 -521.19824 0 1515500 -521.19824 -521.19824 3.2703989 4.0250123 2.5237148 3.2624697 -521.19824 0 1515600 -521.19824 -521.19824 0.088570854 -0.19354738 0.24905894 0.21020101 -521.19824 0 1515700 -521.19824 -521.19824 0.022113701 -0.022473321 0.1374208 -0.048606378 -521.19824 0 1515800 -521.19824 -521.19824 -0.18525349 -0.093454533 -0.27911034 -0.18319558 -521.19824 0 1515900 -521.19824 -521.19824 -0.004098991 0.00037917598 -0.0030756598 -0.009600489 -521.19824 0 1516000 -521.19824 -521.19824 -0.00019725435 -0.00017504289 -0.00021610135 -0.00020061883 -521.19824 0 1516100 -521.19824 -521.19824 -1.1456474e-07 5.7875546e-07 -3.9866467e-07 -5.2378501e-07 -521.19824 0 1516173 -521.19824 -521.19824 -9.0191592e-09 -4.1546671e-09 -1.145838e-08 -1.1444431e-08 -521.19824 0 Loop time of 1.36166 on 1 procs for 1026 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 = -521.192555847 -521.198235869 -521.198235869 Force two-norm initial, final = 0.719912 1.8553e-11 Force max component initial, final = 0.636719 8.57192e-12 Final line search alpha, max atom move = 1 8.57192e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1488 | 1.1488 | 1.1488 | 0.0 | 84.37 Neigh | 0.048851 | 0.048851 | 0.048851 | 0.0 | 3.59 Comm | 0.040043 | 0.040043 | 0.040043 | 0.0 | 2.94 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.09 Other | | 0.1225 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1516173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516173 -521.16677 -521.16677 365.37346 315.37883 -89.828737 870.57027 -521.16677 0 1516200 -521.17168 -521.17168 47.043391 29.002439 71.402252 40.725481 -521.17168 0 1516300 -521.17207 -521.17207 29.621779 37.400139 40.120783 11.344416 -521.17207 0 1516400 -521.17208 -521.17208 -0.53356502 -0.76746788 -0.35813189 -0.47509527 -521.17208 0 1516500 -521.17208 -521.17208 0.030072973 -0.033938896 -0.015627308 0.13978512 -521.17208 0 1516600 -521.17208 -521.17208 -0.025724011 -0.028293434 -0.012625607 -0.036252991 -521.17208 0 1516700 -521.17208 -521.17208 -0.00014619984 -0.00031845548 0.0018226036 -0.0019427476 -521.17208 0 1516792 -521.17208 -521.17208 -0.00035746444 -0.00034179986 -0.00029661903 -0.00043397443 -521.17208 0 Loop time of 0.838713 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 = -521.166772767 -521.172084228 -521.172084228 Force two-norm initial, final = 0.756584 4.85807e-07 Force max component initial, final = 0.651249 3.24629e-07 Final line search alpha, max atom move = 1 3.24629e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70303 | 0.70303 | 0.70303 | 0.0 | 83.82 Neigh | 0.034492 | 0.034492 | 0.034492 | 0.0 | 4.11 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 2.92 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.07576 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1516792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516792 -521.1366 -521.1366 249.88139 170.04097 -147.53226 727.13544 -521.1366 0 1516800 -521.13978 -521.13978 -41.34189 -64.225661 -1.8926058 -57.907402 -521.13978 0 1516900 -521.14065 -521.14065 -1.0553197 -1.0547721 -2.9285947 0.81740764 -521.14065 0 1517000 -521.14065 -521.14065 0.39051613 -0.030777903 0.75465853 0.44766777 -521.14065 0 1517100 -521.14065 -521.14065 1.0069287 -0.38108134 2.3127568 1.0891106 -521.14065 0 1517200 -521.14065 -521.14065 0.0276019 0.029070557 0.028942161 0.024792983 -521.14065 0 1517225 -521.14065 -521.14065 -0.0025853776 -0.0046164294 -0.002875564 -0.00026413952 -521.14065 0 Loop time of 0.575499 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.136600167 -521.140648596 -521.140648596 Force two-norm initial, final = 0.628165 4.20187e-06 Force max component initial, final = 0.544102 3.45521e-06 Final line search alpha, max atom move = 1 3.45521e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48099 | 0.48099 | 0.48099 | 0.0 | 83.58 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 4.49 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.05109 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 = 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 : 1517225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517225 -521.10094 -521.10094 2.1132963 -205.56363 -242.86879 454.77231 -521.10094 0 1517300 -521.1034 -521.1034 0.078612849 -5.0394485 -1.5957764 6.8710635 -521.1034 0 1517400 -521.1034 -521.1034 0.73822885 0.92336308 0.511616 0.77970747 -521.1034 0 1517500 -521.1034 -521.1034 0.64022456 1.0731292 0.64394502 0.20359948 -521.1034 0 1517600 -521.1034 -521.1034 1.0223817 0.9118826 1.0744771 1.0807853 -521.1034 0 1517700 -521.10341 -521.10341 0.24266305 0.31106524 0.48080921 -0.063885286 -521.10341 0 1517800 -521.10341 -521.10341 0.28905023 0.5410877 0.15528211 0.17078088 -521.10341 0 1517870 -521.10341 -521.10341 0.018955011 0.059965832 -0.030476855 0.027376055 -521.10341 0 Loop time of 0.866778 on 1 procs for 645 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 = -521.100936893 -521.103405286 -521.103405286 Force two-norm initial, final = 0.467965 8.87464e-05 Force max component initial, final = 0.340374 4.489e-05 Final line search alpha, max atom move = 1 4.489e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74023 | 0.74023 | 0.74023 | 0.0 | 85.40 Neigh | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.51 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.07913 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1517870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517870 -521.0612 -521.0612 -298.68987 -663.5981 -364.09273 131.62122 -521.0612 0 1517900 -521.06239 -521.06239 45.452603 0.11254966 22.446169 113.79909 -521.06239 0 1518000 -521.06241 -521.06241 -0.16892801 1.2571546 0.30070183 -2.0646405 -521.06241 0 1518100 -521.06241 -521.06241 -0.37650734 -0.2778587 -0.38831426 -0.46334906 -521.06241 0 1518200 -521.06241 -521.06241 -2.029272e-06 0.00027178251 5.8784335e-05 -0.00033665466 -521.06241 0 1518296 -521.06241 -521.06241 3.3469519e-09 2.0685451e-08 -2.3360833e-08 1.2716238e-08 -521.06241 0 Loop time of 0.548509 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.061199648 -521.062406115 -521.062406115 Force two-norm initial, final = 0.596833 3.07667e-11 Force max component initial, final = 0.496731 1.74869e-11 Final line search alpha, max atom move = 1 1.74869e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45914 | 0.45914 | 0.45914 | 0.0 | 83.71 Neigh | 0.024051 | 0.024051 | 0.024051 | 0.0 | 4.38 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 2.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04862 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1518296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518296 -521.02163 -521.02163 -530.89062 -986.23303 -472.05736 -134.38146 -521.02163 0 1518300 -521.02182 -521.02182 -576.02248 -156.40514 -522.26801 -1049.3943 -521.02182 0 1518400 -521.02217 -521.02217 -0.51670727 1.4982558 0.040040855 -3.0884185 -521.02217 0 1518500 -521.02217 -521.02217 0.040737487 0.24554026 -0.2202765 0.096948709 -521.02217 0 1518600 -521.02217 -521.02217 -0.023805361 0.059027937 -0.04115653 -0.08928749 -521.02217 0 1518700 -521.02217 -521.02217 0.0068021222 0.014505892 5.4826865e-05 0.0058456475 -521.02217 0 1518800 -521.02217 -521.02217 -5.1334651e-07 0.0001106155 -7.3413834e-05 -3.8741708e-05 -521.02217 0 1518900 -521.02217 -521.02217 7.1783323e-07 4.8558205e-07 7.7896858e-07 8.8894906e-07 -521.02217 0 1518978 -521.02217 -521.02217 -6.4521002e-08 -2.3509853e-08 -1.145858e-08 -1.5859457e-07 -521.02217 0 Loop time of 0.861641 on 1 procs for 682 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 = -521.021633215 -521.022169221 -521.022169221 Force two-norm initial, final = 0.831998 1.22281e-10 Force max component initial, final = 0.738244 1.18692e-10 Final line search alpha, max atom move = 1 1.18692e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 86.84 Neigh | 0.0081534 | 0.0081534 | 0.0081534 | 0.0 | 0.95 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 2.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.0802 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1518978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518978 -520.9874 -520.9874 -568.01927 -952.39253 -510.94529 -240.71999 -520.9874 0 1519000 -520.98768 -520.98768 -4.0813818 -9.3452518 -2.017541 -0.88135265 -520.98768 0 1519100 -520.98768 -520.98768 -0.04640074 -0.055086283 -0.035092655 -0.04902328 -520.98768 0 1519200 -520.98768 -520.98768 0.0018609995 -0.022066781 0.01780263 0.0098471503 -520.98768 0 1519300 -520.98768 -520.98768 3.7089003e-05 9.4369984e-06 4.6527042e-05 5.530297e-05 -520.98768 0 1519400 -520.98768 -520.98768 -4.4166272e-08 -3.59481e-08 -5.2587269e-08 -4.3963447e-08 -520.98768 0 1519464 -520.98768 -520.98768 -2.9531383e-08 -8.7746224e-08 1.8424218e-08 -1.9272144e-08 -520.98768 0 Loop time of 0.626161 on 1 procs for 486 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 = -520.987404569 -520.987682369 -520.987682369 Force two-norm initial, final = 0.832497 7.01751e-11 Force max component initial, final = 0.712851 6.56804e-11 Final line search alpha, max atom move = 1 6.56804e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53503 | 0.53503 | 0.53503 | 0.0 | 85.45 Neigh | 0.015361 | 0.015361 | 0.015361 | 0.0 | 2.45 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.84 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.05728 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1519464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519464 -520.96186 -520.96186 -395.69973 -553.57315 -465.60069 -167.92536 -520.96186 0 1519500 -520.96201 -520.96201 -20.905717 -6.7294622 -26.000286 -29.987403 -520.96201 0 1519600 -520.96202 -520.96202 0.24871776 0.28673972 0.25794233 0.20147123 -520.96202 0 1519700 -520.96202 -520.96202 -0.77774554 -0.70745351 -0.97242127 -0.65336185 -520.96202 0 1519800 -520.96202 -520.96202 0.048208327 0.049113163 0.047714889 0.047796929 -520.96202 0 1519900 -520.96202 -520.96202 -0.00048084218 0.0017615865 0.00017403074 -0.0033781438 -520.96202 0 1520000 -520.96202 -520.96202 -6.2904196e-08 -3.22649e-07 -6.0041256e-07 7.3434898e-07 -520.96202 0 1520097 -520.96202 -520.96202 7.9541848e-08 7.6027101e-08 8.255813e-08 8.0040314e-08 -520.96202 0 Loop time of 0.810475 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.961863299 -520.962018082 -520.962018082 Force two-norm initial, final = 0.559034 1.03379e-10 Force max component initial, final = 0.414291 6.17843e-11 Final line search alpha, max atom move = 1 6.17843e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69198 | 0.69198 | 0.69198 | 0.0 | 85.38 Neigh | 0.020176 | 0.020176 | 0.020176 | 0.0 | 2.49 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.92 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.07388 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1520097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520097 -520.94639 -520.94639 -160.20233 -63.204317 -392.43764 -24.965022 -520.94639 0 1520100 -520.94641 -520.94641 39.580845 24.281667 74.921734 19.539134 -520.94641 0 1520200 -520.94648 -520.94648 -2.3684429 -5.342226 -5.2443978 3.4812951 -520.94648 0 1520300 -520.94648 -520.94648 -0.13491829 -0.20526696 -1.213048 1.01356 -520.94648 0 1520400 -520.94648 -520.94648 0.72236248 0.55866318 0.67870706 0.92971721 -520.94648 0 1520500 -520.94648 -520.94648 -0.30164685 -0.28715526 -0.34416646 -0.27361882 -520.94648 0 1520600 -520.94648 -520.94648 0.0019497404 0.00186861 0.0019692869 0.0020113242 -520.94648 0 1520700 -520.94648 -520.94648 6.6466091e-08 -2.5056829e-07 -1.7766636e-07 6.2763293e-07 -520.94648 0 1520727 -520.94648 -520.94648 -7.4556882e-08 -1.0342765e-07 -1.2939213e-08 -1.0730378e-07 -520.94648 0 Loop time of 0.785397 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.946391321 -520.946483161 -520.946483161 Force two-norm initial, final = 0.301158 1.39807e-10 Force max component initial, final = 0.293674 8.02938e-11 Final line search alpha, max atom move = 1 8.02938e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67111 | 0.67111 | 0.67111 | 0.0 | 85.45 Neigh | 0.020364 | 0.020364 | 0.020364 | 0.0 | 2.59 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 2.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.09 Other | | 0.07074 | | | 9.01 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: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 1520727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520727 -520.94192 -520.94192 -21.505308 255.08596 -342.74418 23.142295 -520.94192 0 1520800 -520.94195 -520.94195 0.46152401 -0.25061939 0.62204785 1.0131436 -520.94195 0 1520900 -520.94195 -520.94195 0.45088026 0.30491782 0.088253126 0.95946983 -520.94195 0 1521000 -520.94195 -520.94195 0.17162967 0.072866517 0.23309574 0.20892674 -520.94195 0 1521100 -520.94195 -520.94195 0.040166807 -0.130097 0.1481549 0.10244252 -520.94195 0 1521200 -520.94195 -520.94195 -0.0018297157 -0.0021365975 -0.0012180482 -0.0021345012 -520.94195 0 1521300 -520.94195 -520.94195 -0.00055581413 0.0046318188 0.00078231765 -0.0070815789 -520.94195 0 1521400 -520.94195 -520.94195 0.00018615062 0.0001873927 0.00020515905 0.00016590011 -520.94195 0 1521500 -520.94195 -520.94195 2.4790308e-08 -1.244142e-07 1.5579901e-07 4.2986118e-08 -520.94195 0 1521549 -520.94195 -520.94195 -8.3799027e-08 -6.719897e-08 -1.1802833e-07 -6.6169777e-08 -520.94195 0 Loop time of 1.00964 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 = -520.941915188 -520.941952556 -520.941952556 Force two-norm initial, final = 0.320611 1.16771e-10 Force max component initial, final = 0.256484 8.83343e-11 Final line search alpha, max atom move = 1 8.83343e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88185 | 0.88185 | 0.88185 | 0.0 | 87.34 Neigh | 0.004889 | 0.004889 | 0.004889 | 0.0 | 0.48 Comm | 0.027977 | 0.027977 | 0.027977 | 0.0 | 2.77 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.0938 | | | 9.29 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 1521549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521549 -520.94902 -520.94902 7.7385592 399.35899 -294.50343 -81.639884 -520.94902 0 1521600 -520.9491 -520.9491 4.4347817 -1.8311157 3.4676624 11.667798 -520.9491 0 1521700 -520.9491 -520.9491 1.5986868 1.6505939 -2.5150717 5.6605381 -520.9491 0 1521800 -520.9491 -520.9491 -0.13369441 -0.21465282 -0.15188352 -0.034546875 -520.9491 0 1521900 -520.9491 -520.9491 -0.025184945 -0.017578189 -0.013326061 -0.044650584 -520.9491 0 1522000 -520.9491 -520.9491 0.00014267171 -0.00050735384 0.004187179 -0.0032518101 -520.9491 0 1522100 -520.9491 -520.9491 5.3257341e-09 8.6165319e-07 -2.2207802e-06 1.3751042e-06 -520.9491 0 1522171 -520.9491 -520.9491 -4.3491117e-09 3.1590347e-09 -3.1499273e-08 1.5292903e-08 -520.9491 0 Loop time of 0.811713 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.949018405 -520.949098288 -520.949098288 Force two-norm initial, final = 0.377203 3.00226e-11 Force max component initial, final = 0.298853 2.35739e-11 Final line search alpha, max atom move = 1 2.35739e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69679 | 0.69679 | 0.69679 | 0.0 | 85.84 Neigh | 0.015204 | 0.015204 | 0.015204 | 0.0 | 1.87 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 2.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.07561 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 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 : 1522171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522171 -520.96836 -520.96836 45.092451 554.18278 -190.33309 -228.57234 -520.96836 0 1522200 -520.96862 -520.96862 -36.343898 -42.135257 -23.594386 -43.302051 -520.96862 0 1522300 -520.96865 -520.96865 -5.298312 3.7829636 -15.902129 -3.7757702 -520.96865 0 1522400 -520.96865 -520.96865 0.68924079 0.65803755 0.80454242 0.60514241 -520.96865 0 1522500 -520.96865 -520.96865 0.058247658 0.037642864 0.22684387 -0.08974376 -520.96865 0 1522600 -520.96865 -520.96865 -0.002329604 -0.0052431948 0.014622863 -0.01636848 -520.96865 0 1522700 -520.96865 -520.96865 -1.6793125e-06 -2.0063499e-06 -1.4326e-06 -1.5989876e-06 -520.96865 0 1522792 -520.96865 -520.96865 -1.3548859e-08 -4.1060994e-08 1.9983986e-08 -1.956957e-08 -520.96865 0 Loop time of 0.780479 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.968358115 -520.968652455 -520.968652455 Force two-norm initial, final = 0.47439 4.11081e-11 Force max component initial, final = 0.414702 3.07196e-11 Final line search alpha, max atom move = 1 3.07196e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67959 | 0.67959 | 0.67959 | 0.0 | 87.07 Neigh | 0.0051432 | 0.0051432 | 0.0051432 | 0.0 | 0.66 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.09 Other | | 0.07296 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 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 : 1522792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522792 -521.00104 -521.00104 148.88756 798.26794 -29.852409 -321.75287 -521.00104 0 1522800 -521.00144 -521.00144 -62.531947 -73.062978 -55.537216 -58.995647 -521.00144 0 1522900 -521.00159 -521.00159 -1.1590019 -5.2276256 -0.83599033 2.5866104 -521.00159 0 1523000 -521.00159 -521.00159 -0.16646755 -0.14145433 -0.21865409 -0.13929422 -521.00159 0 1523100 -521.00159 -521.00159 -0.038063283 -0.034083066 -0.036626341 -0.043480441 -521.00159 0 1523200 -521.00159 -521.00159 -0.006139905 0.018221725 -0.036799426 0.00015798597 -521.00159 0 1523300 -521.00159 -521.00159 -0.001707845 -0.001581767 -0.0026676784 -0.00087408964 -521.00159 0 1523400 -521.00159 -521.00159 -1.080736e-06 9.2330606e-06 -1.2962841e-05 4.8757212e-07 -521.00159 0 1523500 -521.00159 -521.00159 5.5672285e-08 1.5713457e-07 -4.3258769e-07 4.4246998e-07 -521.00159 0 1523516 -521.00159 -521.00159 5.6272049e-08 4.5129911e-08 5.5828834e-08 6.7857402e-08 -521.00159 0 Loop time of 0.929102 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.001036005 -521.001586087 -521.001586087 Force two-norm initial, final = 0.650066 7.88632e-11 Force max component initial, final = 0.597325 5.0784e-11 Final line search alpha, max atom move = 1 5.0784e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 84.42 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 3.56 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 2.90 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.0837 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1523516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523516 -521.0472 -521.0472 224.99206 969.13873 106.70317 -400.86571 -521.0472 0 1523600 -521.04807 -521.04807 -10.274764 -5.2458717 -11.995976 -13.582443 -521.04807 0 1523700 -521.04808 -521.04808 0.87617771 0.8822637 0.90099199 0.84527744 -521.04808 0 1523800 -521.04808 -521.04808 -0.0037820995 -0.0034369396 -0.0031576018 -0.0047517571 -521.04808 0 1523900 -521.04808 -521.04808 -2.0352005e-07 7.8328977e-06 -1.2762314e-05 4.318856e-06 -521.04808 0 1523959 -521.04808 -521.04808 -2.0205567e-08 -1.4613453e-08 -3.3529748e-08 -1.2473501e-08 -521.04808 0 Loop time of 0.575763 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.047200179 -521.048079672 -521.048079672 Force two-norm initial, final = 0.796954 4.21243e-11 Force max component initial, final = 0.725159 2.50894e-11 Final line search alpha, max atom move = 1 2.50894e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47802 | 0.47802 | 0.47802 | 0.0 | 83.02 Neigh | 0.028239 | 0.028239 | 0.028239 | 0.0 | 4.90 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.01 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.08 Other | | 0.05162 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1523959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523959 -521.10453 -521.10453 164.81476 881.18868 145.49806 -532.24246 -521.10453 0 1524000 -521.10596 -521.10596 13.861667 21.807725 11.541429 8.2358482 -521.10596 0 1524100 -521.10601 -521.10601 4.8969602 7.1417299 5.7149016 1.834249 -521.10601 0 1524200 -521.10601 -521.10601 0.51094135 0.11777951 1.0414148 0.37362971 -521.10601 0 1524300 -521.10601 -521.10601 0.92245067 0.29039096 0.82345546 1.6535056 -521.10601 0 1524400 -521.10601 -521.10601 -0.0026935923 -0.0023333291 -0.0049525611 -0.00079488658 -521.10601 0 1524500 -521.10601 -521.10601 0.00014349221 0.0016551925 -0.00090018464 -0.00032453121 -521.10601 0 1524588 -521.10601 -521.10601 -6.4638248e-07 -1.4412481e-05 1.9208066e-05 -6.7347328e-06 -521.10601 0 Loop time of 0.822444 on 1 procs for 629 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 = -521.104531817 -521.106010136 -521.106010136 Force two-norm initial, final = 0.79305 1.97628e-08 Force max component initial, final = 0.659336 1.43718e-08 Final line search alpha, max atom move = 1 1.43718e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68436 | 0.68436 | 0.68436 | 0.0 | 83.21 Neigh | 0.038095 | 0.038095 | 0.038095 | 0.0 | 4.63 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 3.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.07445 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1524588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524588 -521.16859 -521.16859 -29.395391 551.58515 90.572552 -730.34388 -521.16859 0 1524600 -521.17085 -521.17085 -77.107648 -58.019023 -88.098456 -85.205465 -521.17085 0 1524700 -521.17112 -521.17112 -4.5520383 -0.31098324 -15.35008 2.0049481 -521.17112 0 1524800 -521.17112 -521.17112 -0.022029369 -0.38790333 0.19495524 0.12685999 -521.17112 0 1524900 -521.17112 -521.17112 0.0050937997 -0.019612775 0.013987294 0.020906879 -521.17112 0 1525000 -521.17112 -521.17112 -1.5641672e-05 -2.253352e-05 -0.00030748961 0.00028309811 -521.17112 0 1525100 -521.17112 -521.17112 1.1636465e-08 4.8260853e-07 -1.6821447e-06 1.2344456e-06 -521.17112 0 1525144 -521.17112 -521.17112 -5.1297254e-08 -3.8511696e-08 -6.9917511e-08 -4.5462555e-08 -521.17112 0 Loop time of 0.724162 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.168591235 -521.171120254 -521.171120254 Force two-norm initial, final = 0.718043 7.17407e-11 Force max component initial, final = 0.546442 5.23064e-11 Final line search alpha, max atom move = 1 5.23064e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60715 | 0.60715 | 0.60715 | 0.0 | 83.84 Neigh | 0.028695 | 0.028695 | 0.028695 | 0.0 | 3.96 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 2.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.06621 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1525144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525144 -521.23477 -521.23477 -285.6743 132.6562 -8.3506841 -981.32841 -521.23477 0 1525200 -521.23882 -521.23882 21.134907 11.548089 50.258302 1.5983287 -521.23882 0 1525300 -521.23884 -521.23884 -0.20745628 -1.2946839 -2.5441943 3.2165093 -521.23884 0 1525394 -521.23884 -521.23884 -0.0039208745 -0.038331027 0.036686186 -0.010117782 -521.23884 0 Loop time of 0.344965 on 1 procs for 250 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 = -521.234773245 -521.238842256 -521.238842256 Force two-norm initial, final = 0.78465 4.04613e-05 Force max component initial, final = 0.734143 2.86674e-05 Final line search alpha, max atom move = 1 2.86674e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27572 | 0.27572 | 0.27572 | 0.0 | 79.93 Neigh | 0.027909 | 0.027909 | 0.027909 | 0.0 | 8.09 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 3.13 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.08 Other | | 0.03021 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 1525394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525394 -521.29992 -521.29992 -525.93705 -219.74921 -108.59085 -1249.4711 -521.29992 0 1525400 -521.30401 -521.30401 815.17503 843.72537 918.3088 683.49093 -521.30401 0 1525500 -521.30571 -521.30571 57.66276 19.043029 88.00924 65.93601 -521.30571 0 1525600 -521.30579 -521.30579 -5.4938761 -6.2065185 -3.3747216 -6.9003882 -521.30579 0 1525700 -521.30579 -521.30579 -0.66306607 -0.91093235 -0.78154194 -0.29672393 -521.30579 0 1525790 -521.30579 -521.30579 -0.00039471499 -0.0087828083 0.015968821 -0.0083701572 -521.30579 0 Loop time of 0.551683 on 1 procs for 396 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299920722 -521.305793576 -521.305793576 Force two-norm initial, final = 1.00025 1.63566e-05 Force max component initial, final = 0.93456 1.19404e-05 Final line search alpha, max atom move = 1 1.19404e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43174 | 0.43174 | 0.43174 | 0.0 | 78.26 Neigh | 0.054868 | 0.054868 | 0.054868 | 0.0 | 9.95 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 3.20 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.08 Other | | 0.04689 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1525790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525790 -521.36274 -521.36274 -683.79692 -382.80404 -190.30198 -1478.2847 -521.36274 0 1525800 -521.36841 -521.36841 180.82282 140.39866 335.21023 66.859574 -521.36841 0 1525900 -521.37007 -521.37007 47.080718 6.6994997 83.580508 50.962145 -521.37007 0 1526000 -521.37019 -521.37019 5.090787 5.4188577 5.1408974 4.7126059 -521.37019 0 1526100 -521.37019 -521.37019 -1.4805217 -2.1220461 -1.5813288 -0.73819032 -521.37019 0 1526200 -521.37019 -521.37019 0.0038883066 -0.0028483092 0.0053767936 0.0091364353 -521.37019 0 1526300 -521.37019 -521.37019 -1.5856774e-05 -8.3025981e-05 -1.3574993e-05 4.9030654e-05 -521.37019 0 1526400 -521.37019 -521.37019 -1.1725265e-05 -1.1519532e-05 -1.4075837e-05 -9.5804252e-06 -521.37019 0 1526500 -521.37019 -521.37019 1.9983702e-08 3.015519e-08 -1.2448685e-09 3.1040785e-08 -521.37019 0 1526522 -521.37019 -521.37019 -8.0404786e-09 -4.7019886e-09 -9.7519735e-09 -9.6674739e-09 -521.37019 0 Loop time of 0.979208 on 1 procs for 732 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 = -521.362743963 -521.370194447 -521.370194447 Force two-norm initial, final = 1.19967 1.38384e-11 Force max component initial, final = 1.10541 7.28943e-12 Final line search alpha, max atom move = 1 7.28943e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7927 | 0.7927 | 0.7927 | 0.0 | 80.95 Neigh | 0.068856 | 0.068856 | 0.068856 | 0.0 | 7.03 Comm | 0.030423 | 0.030423 | 0.030423 | 0.0 | 3.11 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.08621 | | | 8.80 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: 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 = 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 : 1526522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526522 -521.42307 -521.42307 -745.35353 -339.86245 -259.28782 -1636.9103 -521.42307 0 1526600 -521.43134 -521.43134 0.94596698 82.12595 112.24854 -191.53659 -521.43134 0 1526700 -521.43147 -521.43147 1.1316323 1.0478991 0.36623063 1.9807671 -521.43147 0 1526800 -521.43147 -521.43147 -2.8736719 -4.3165991 -1.2146481 -3.0897684 -521.43147 0 1526900 -521.43147 -521.43147 1.2899109 1.2104886 0.93181863 1.7274256 -521.43147 0 1526995 -521.43147 -521.43147 -0.010826961 0.011055234 -0.019457026 -0.02407909 -521.43147 0 Loop time of 0.640956 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 = -521.423069878 -521.431470084 -521.431470084 Force two-norm initial, final = 1.31364 2.67825e-05 Force max component initial, final = 1.22363 1.80019e-05 Final line search alpha, max atom move = 1 1.80019e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50993 | 0.50993 | 0.50993 | 0.0 | 79.56 Neigh | 0.05521 | 0.05521 | 0.05521 | 0.0 | 8.61 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 3.15 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.05498 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 88 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 : 1526995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526995 -521.48136 -521.48136 -796.23492 -257.98369 -329.13881 -1801.5823 -521.48136 0 1527000 -521.48491 -521.48491 55.50612 -1769.5447 -1047.348 2983.4111 -521.48491 0 1527100 -521.49044 -521.49044 4.5950812 -4.780953 18.115776 0.45042062 -521.49044 0 1527200 -521.49045 -521.49045 0.16550692 -0.0031871992 0.12191093 0.37779702 -521.49045 0 1527300 -521.49045 -521.49045 0.45999697 0.46526162 0.46702058 0.4477087 -521.49045 0 1527400 -521.49045 -521.49045 -0.026012245 0.22394311 -0.14553197 -0.15644787 -521.49045 0 1527500 -521.49045 -521.49045 0.40551585 0.41603396 0.41086917 0.38964442 -521.49045 0 1527600 -521.49045 -521.49045 -0.02079615 -0.016902473 -0.016841097 -0.02864488 -521.49045 0 1527700 -521.49045 -521.49045 -0.077649179 -0.040533122 -0.076223063 -0.11619135 -521.49045 0 1527800 -521.49045 -521.49045 -2.1901255e-06 -3.3035675e-05 0.00012088252 -9.4417225e-05 -521.49045 0 1527900 -521.49045 -521.49045 1.9243453e-07 7.9262126e-07 5.8007787e-06 -6.0160963e-06 -521.49045 0 1528000 -521.49045 -521.49045 1.8973242e-08 2.1798021e-08 1.6413313e-08 1.8708393e-08 -521.49045 0 1528022 -521.49045 -521.49045 -4.5927383e-09 -1.041223e-08 -6.7987465e-09 3.4327612e-09 -521.49045 0 Loop time of 1.32234 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.481357834 -521.490448265 -521.490448265 Force two-norm initial, final = 1.42817 1.19453e-11 Force max component initial, final = 1.34628 7.77745e-12 Final line search alpha, max atom move = 1 7.77745e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 84.53 Neigh | 0.041997 | 0.041997 | 0.041997 | 0.0 | 3.18 Comm | 0.038834 | 0.038834 | 0.038834 | 0.0 | 2.94 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.09 Other | | 0.1223 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528022 -521.5412 -521.5412 -1020.8797 -542.4593 -412.98262 -2107.1973 -521.5412 0 1528100 -521.55158 -521.55158 -110.95028 -118.6695 -158.79863 -55.382719 -521.55158 0 1528200 -521.55176 -521.55176 -12.882779 -11.170057 -22.38123 -5.0970503 -521.55176 0 1528300 -521.55177 -521.55177 -0.60266601 0.49317834 -0.16102387 -2.1401525 -521.55177 0 1528400 -521.55177 -521.55177 -0.58403683 -0.74851718 -1.0752302 0.071636941 -521.55177 0 1528500 -521.55177 -521.55177 -0.40245156 -0.47602997 -0.39229154 -0.33903316 -521.55177 0 1528600 -521.55177 -521.55177 -0.70422047 -0.80754347 -0.63217852 -0.67293942 -521.55177 0 1528700 -521.55177 -521.55177 -0.33956561 -0.22087676 -0.4603545 -0.33746557 -521.55177 0 1528800 -521.55177 -521.55177 -0.063425211 -0.038698588 -0.10946585 -0.042111196 -521.55177 0 1528900 -521.55177 -521.55177 -0.080695435 -0.10254383 0.033863611 -0.17340608 -521.55177 0 1529000 -521.55177 -521.55177 -0.017274944 -0.0091056103 0.031351827 -0.074071049 -521.55177 0 1529100 -521.55177 -521.55177 -0.0097675864 -0.0096403619 -0.0098831192 -0.0097792781 -521.55177 0 1529200 -521.55177 -521.55177 8.7995157e-06 9.1724534e-06 8.937334e-06 8.2887599e-06 -521.55177 0 1529254 -521.55177 -521.55177 3.5541793e-08 5.9483287e-07 8.7302437e-07 -1.3612319e-06 -521.55177 0 Loop time of 1.6261 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.541198775 -521.551771155 -521.551771155 Force two-norm initial, final = 1.6956 1.42273e-09 Force max component initial, final = 1.57411 1.01702e-09 Final line search alpha, max atom move = 1 1.01702e-09 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 81.92 Neigh | 0.097072 | 0.097072 | 0.097072 | 0.0 | 5.97 Comm | 0.0499 | 0.0499 | 0.0499 | 0.0 | 3.07 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.09 Other | | 0.1452 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 162 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 : 1529254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529254 -521.61167 -521.61167 -1429.7194 -1329.1068 -499.82395 -2460.2273 -521.61167 0 1529300 -521.62372 -521.62372 -75.750739 -127.10388 -34.800339 -65.347995 -521.62372 0 1529400 -521.62396 -521.62396 -0.97118463 -0.70066646 -1.4701383 -0.74274915 -521.62396 0 1529500 -521.62396 -521.62396 -0.084678122 -0.042648842 -0.085617819 -0.12576771 -521.62396 0 1529600 -521.62396 -521.62396 -0.0085831385 -0.009011179 -0.0093428217 -0.0073954147 -521.62396 0 1529700 -521.62396 -521.62396 -2.7103934e-08 4.5509182e-07 -1.162839e-06 6.2643535e-07 -521.62396 0 1529774 -521.62396 -521.62396 1.3573838e-10 -3.3569097e-08 8.0871267e-08 -4.6894955e-08 -521.62396 0 Loop time of 0.718245 on 1 procs for 520 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 = -521.611666354 -521.623963367 -521.623963367 Force two-norm initial, final = 2.15675 7.42123e-11 Force max component initial, final = 1.83704 6.03373e-11 Final line search alpha, max atom move = 1 6.03373e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56444 | 0.56444 | 0.56444 | 0.0 | 78.59 Neigh | 0.068251 | 0.068251 | 0.068251 | 0.0 | 9.50 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 3.19 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06185 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 119 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 : 1529774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529774 -521.6971 -521.6971 -1597.7651 -1867.4328 -523.88373 -2401.9787 -521.6971 0 1529800 -521.70609 -521.70609 -97.194881 -138.67525 -162.72522 9.8158216 -521.70609 0 1529900 -521.7075 -521.7075 9.6643336 7.9629398 8.516555 12.513506 -521.7075 0 1530000 -521.70751 -521.70751 -0.26457873 0.42253041 -1.6172774 0.4010108 -521.70751 0 1530100 -521.70751 -521.70751 -0.93463198 -1.0105039 -0.87090862 -0.92248341 -521.70751 0 1530200 -521.70751 -521.70751 0.15647258 0.16116257 0.16422052 0.14403465 -521.70751 0 1530300 -521.70751 -521.70751 0.00027029997 -0.0056904956 -0.0085651435 0.015066539 -521.70751 0 1530400 -521.70751 -521.70751 -0.00065543039 -4.5812869e-05 -0.0010593263 -0.00086115196 -521.70751 0 1530500 -521.70751 -521.70751 0.00012573267 0.00012504495 0.00012701326 0.00012513979 -521.70751 0 1530600 -521.70751 -521.70751 -1.4066126e-07 -7.0783982e-08 -1.6356428e-07 -1.876355e-07 -521.70751 0 1530622 -521.70751 -521.70751 5.1269477e-08 6.8818797e-08 4.7093055e-08 3.789658e-08 -521.70751 0 Loop time of 1.09254 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 = -521.697097511 -521.707508062 -521.707508062 Force two-norm initial, final = 2.33344 7.79688e-11 Force max component initial, final = 1.79259 5.13491e-11 Final line search alpha, max atom move = 1 5.13491e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90529 | 0.90529 | 0.90529 | 0.0 | 82.86 Neigh | 0.054726 | 0.054726 | 0.054726 | 0.0 | 5.01 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 3.03 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.09827 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530622 -521.77758 -521.77758 -1152.7674 -1379.5854 -430.06016 -1648.6566 -521.77758 0 1530700 -521.7822 -521.7822 -119.4128 -188.30671 -129.56591 -40.365778 -521.7822 0 1530800 -521.78229 -521.78229 -1.8724199 -2.2652479 -2.1458006 -1.2062113 -521.78229 0 1530900 -521.78229 -521.78229 0.10685129 0.091309284 0.13728555 0.091959048 -521.78229 0 1531000 -521.78229 -521.78229 0.00070328979 0.00077998732 0.00072131502 0.00060856703 -521.78229 0 1531100 -521.78229 -521.78229 1.4197089e-07 2.5752967e-07 3.962281e-07 -2.2784511e-07 -521.78229 0 1531159 -521.78229 -521.78229 2.1624494e-08 2.967145e-08 2.7363874e-08 7.8381594e-09 -521.78229 0 Loop time of 0.709824 on 1 procs for 537 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 = -521.777583925 -521.782291021 -521.782291021 Force two-norm initial, final = 1.65659 4.29334e-11 Force max component initial, final = 1.22975 2.21297e-11 Final line search alpha, max atom move = 1 2.21297e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56816 | 0.56816 | 0.56816 | 0.0 | 80.04 Neigh | 0.056661 | 0.056661 | 0.056661 | 0.0 | 7.98 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 3.15 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.09 Other | | 0.06187 | | | 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: 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 = 101 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 : 1531159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531159 -521.81884 -521.81884 -424.08242 -386.56936 -258.7054 -626.97251 -521.81884 0 1531200 -521.81958 -521.81958 12.724907 28.778015 -11.61901 21.015715 -521.81958 0 1531300 -521.81963 -521.81963 -15.567904 -14.244151 -13.749704 -18.709858 -521.81963 0 1531400 -521.81964 -521.81964 -0.021360277 0.52089185 -0.29674745 -0.28822523 -521.81964 0 1531500 -521.81964 -521.81964 0.022312839 -0.11021792 0.057445823 0.11971061 -521.81964 0 1531600 -521.81964 -521.81964 0.0008513292 -0.0006653702 0.014895384 -0.011676026 -521.81964 0 1531700 -521.81964 -521.81964 1.1754206e-05 5.9253622e-05 -8.8670902e-06 -1.5123915e-05 -521.81964 0 1531800 -521.81964 -521.81964 1.1546851e-06 2.149624e-06 -4.8789903e-07 1.8023302e-06 -521.81964 0 1531900 -521.81964 -521.81964 -8.1014502e-08 -8.0950587e-08 -5.522371e-08 -1.0686921e-07 -521.81964 0 1531915 -521.81964 -521.81964 1.4904339e-08 4.6515556e-09 2.4002833e-08 1.6058628e-08 -521.81964 0 Loop time of 0.996682 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.818840837 -521.819638166 -521.819638166 Force two-norm initial, final = 0.593367 3.83438e-11 Force max component initial, final = 0.467519 1.7896e-11 Final line search alpha, max atom move = 1 1.7896e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81711 | 0.81711 | 0.81711 | 0.0 | 81.98 Neigh | 0.057424 | 0.057424 | 0.057424 | 0.0 | 5.76 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 3.08 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.0903 | | | 9.06 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: 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 = 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 : 1531915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531915 -521.80506 -521.80506 131.46812 244.34511 -50.45654 200.5158 -521.80506 0 1532000 -521.80523 -521.80523 -6.6106058 -9.3159395 -1.0495539 -9.4663239 -521.80523 0 1532100 -521.80523 -521.80523 -2.1119038 -3.1776121 -3.2526734 0.09457407 -521.80523 0 1532200 -521.80523 -521.80523 -1.2246937 -2.7118388 -0.21932484 -0.74291749 -521.80523 0 1532300 -521.80523 -521.80523 0.66972765 1.5134804 3.5389504 -3.0432478 -521.80523 0 1532400 -521.80523 -521.80523 -0.0062042256 0.001845752 -0.0090691032 -0.011389326 -521.80523 0 1532500 -521.80523 -521.80523 -0.00014779192 -0.00014008303 -0.00019769579 -0.00010559693 -521.80523 0 1532600 -521.80523 -521.80523 -1.5860341e-08 -5.9021395e-08 1.0551074e-07 -9.4070369e-08 -521.80523 0 1532619 -521.80523 -521.80523 -9.5366291e-09 1.1972924e-06 -2.9930456e-07 -9.2659769e-07 -521.80523 0 Loop time of 0.855858 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.805059699 -521.805230424 -521.805230424 Force two-norm initial, final = 0.244366 1.15423e-09 Force max component initial, final = 0.182183 8.92684e-10 Final line search alpha, max atom move = 1 8.92684e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74448 | 0.74448 | 0.74448 | 0.0 | 86.99 Neigh | 0.0050349 | 0.0050349 | 0.0050349 | 0.0 | 0.59 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.08102 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532619 -521.81406 -521.81406 -104.67739 -48.652014 -114.55317 -150.827 -521.81406 0 1532700 -521.8141 -521.8141 -0.71794781 -0.37118069 -0.62889848 -1.1537643 -521.8141 0 1532800 -521.8141 -521.8141 -0.32203073 -1.1524982 0.27283538 -0.086429416 -521.8141 0 1532900 -521.8141 -521.8141 -0.13844494 -0.038233326 -0.027521315 -0.34958017 -521.8141 0 1533000 -521.8141 -521.8141 0.14716141 0.18708411 0.15291311 0.101487 -521.8141 0 1533100 -521.8141 -521.8141 -0.00080945575 -0.00092167759 -0.00075494244 -0.00075174721 -521.8141 0 1533187 -521.8141 -521.8141 -2.0620819e-06 -2.0204952e-06 -1.7504901e-06 -2.4152605e-06 -521.8141 0 Loop time of 0.713739 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.814060624 -521.8140983 -521.8140983 Force two-norm initial, final = 0.148083 2.68948e-09 Force max component initial, final = 0.11246 1.80088e-09 Final line search alpha, max atom move = 1 1.80088e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61117 | 0.61117 | 0.61117 | 0.0 | 85.63 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 1.83 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.92 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.06788 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1533187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533187 -521.75124 -521.75124 476.26102 460.96962 188.37032 779.44312 -521.75124 0 1533200 -521.75216 -521.75216 295.39663 388.94148 318.38941 178.85901 -521.75216 0 1533300 -521.75234 -521.75234 7.9251451 -3.9473231 6.3543272 21.368431 -521.75234 0 1533400 -521.75235 -521.75235 0.52611856 1.3803184 0.72938055 -0.53134331 -521.75235 0 1533500 -521.75235 -521.75235 0.016677841 0.015855924 0.0093159115 0.024861687 -521.75235 0 1533600 -521.75235 -521.75235 -0.0006405482 0.00013620106 -0.0021798498 0.00012200417 -521.75235 0 1533666 -521.75235 -521.75235 -1.0263543e-06 -7.0347752e-06 4.2279498e-06 -2.7223765e-07 -521.75235 0 Loop time of 0.636309 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.751239855 -521.752347117 -521.752347117 Force two-norm initial, final = 0.702898 6.77619e-09 Force max component initial, final = 0.581156 5.24563e-09 Final line search alpha, max atom move = 1 5.24563e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51473 | 0.51473 | 0.51473 | 0.0 | 80.89 Neigh | 0.044944 | 0.044944 | 0.044944 | 0.0 | 7.06 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.09 Other | | 0.05631 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 1533666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533666 -521.65944 -521.65944 832.28785 649.37737 545.33953 1302.1466 -521.65944 0 1533700 -521.66221 -521.66221 26.359636 48.06226 7.2232519 23.793397 -521.66221 0 1533800 -521.6624 -521.6624 -1.3268184 3.7748716 2.7764759 -10.531803 -521.6624 0 1533900 -521.6624 -521.6624 -1.5211231 -1.9444022 -2.0403635 -0.5786036 -521.6624 0 1534000 -521.66241 -521.66241 0.26561881 0.24472331 0.012009295 0.54012384 -521.66241 0 1534100 -521.66241 -521.66241 0.0033798402 -0.007317342 0.011505016 0.0059518472 -521.66241 0 1534200 -521.66241 -521.66241 -0.025654261 -0.030808722 -0.012343861 -0.0338102 -521.66241 0 1534300 -521.66241 -521.66241 -0.00017026356 0.00033472098 -0.0011241923 0.00027868059 -521.66241 0 1534320 -521.66241 -521.66241 -0.0047318964 -0.006105878 -0.0043551798 -0.0037346314 -521.66241 0 Loop time of 0.881229 on 1 procs for 654 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 = -521.659438906 -521.662405298 -521.662405298 Force two-norm initial, final = 1.17741 6.29017e-06 Force max component initial, final = 0.971016 4.55423e-06 Final line search alpha, max atom move = 1 4.55423e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72218 | 0.72218 | 0.72218 | 0.0 | 81.95 Neigh | 0.051794 | 0.051794 | 0.051794 | 0.0 | 5.88 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 3.05 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.0794 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534320 -521.56296 -521.56296 1125.3429 846.8499 849.29018 1679.8887 -521.56296 0 1534400 -521.56791 -521.56791 -7.2768712 -4.5277564 -13.538249 -3.7646077 -521.56791 0 1534500 -521.56793 -521.56793 -0.10209988 -0.050660714 -0.67175562 0.41611669 -521.56793 0 1534600 -521.56794 -521.56794 -0.13955276 -0.54593663 0.47132272 -0.34404436 -521.56794 0 1534671 -521.56794 -521.56794 -0.0012712534 -0.0016134461 -0.00047098924 -0.0017293248 -521.56794 0 Loop time of 0.482792 on 1 procs for 351 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 = -521.5629582 -521.567935633 -521.567935633 Force two-norm initial, final = 1.55959 4.17887e-06 Force max component initial, final = 1.25304 1.28995e-06 Final line search alpha, max atom move = 1 1.28995e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 76.55 Neigh | 0.056195 | 0.056195 | 0.056195 | 0.0 | 11.64 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 3.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.08 Other | | 0.0401 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1534671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534671 -521.48104 -521.48104 1183.5493 861.71468 950.20036 1738.7329 -521.48104 0 1534700 -521.48582 -521.48582 -81.106123 -104.62518 -141.85351 3.160329 -521.48582 0 1534800 -521.48654 -521.48654 3.2252645 7.5448993 -4.3239157 6.4548098 -521.48654 0 1534900 -521.48655 -521.48655 -0.30564197 0.010009793 0.763745 -1.6906807 -521.48655 0 1535000 -521.48655 -521.48655 0.17430487 0.17937947 0.18682112 0.156714 -521.48655 0 1535100 -521.48655 -521.48655 0.0013509682 0.0013612941 0.0007743086 0.001917302 -521.48655 0 1535193 -521.48655 -521.48655 5.4226436e-06 0.00036084371 9.7043731e-05 -0.00044161951 -521.48655 0 Loop time of 0.714243 on 1 procs for 522 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 = -521.481035039 -521.486549659 -521.486549659 Force two-norm initial, final = 1.63051 4.34179e-07 Force max component initial, final = 1.29746 3.2956e-07 Final line search alpha, max atom move = 1 3.2956e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57362 | 0.57362 | 0.57362 | 0.0 | 80.31 Neigh | 0.055809 | 0.055809 | 0.055809 | 0.0 | 7.81 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 3.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.06195 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1535193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535193 -521.41948 -521.41948 961.73411 608.55837 840.07429 1436.5697 -521.41948 0 1535200 -521.42162 -521.42162 -443.15435 -976.989 -788.1947 435.72065 -521.42162 0 1535300 -521.42345 -521.42345 -1.4924771 -2.9102377 -3.7750169 2.2078232 -521.42345 0 1535400 -521.42345 -521.42345 6.1756557 6.7618017 7.2680142 4.4971513 -521.42345 0 1535500 -521.42345 -521.42345 -0.24512877 -0.23938247 -0.18632692 -0.30967692 -521.42345 0 1535600 -521.42345 -521.42345 0.00010993186 0.001881528 0.0026621527 -0.0042138851 -521.42345 0 1535700 -521.42345 -521.42345 -1.4221657e-05 6.7756287e-05 -6.3811908e-06 -0.00010404007 -521.42345 0 1535800 -521.42345 -521.42345 -1.2877802e-06 -1.2497744e-06 -1.4178978e-06 -1.1956683e-06 -521.42345 0 1535892 -521.42345 -521.42345 -1.0997315e-08 -3.6535495e-08 -2.9755726e-08 3.3299275e-08 -521.42345 0 Loop time of 0.91486 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 = -521.419475806 -521.423453469 -521.423453469 Force two-norm initial, final = 1.33712 4.79985e-11 Force max component initial, final = 1.0725 2.72883e-11 Final line search alpha, max atom move = 1 2.72883e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75534 | 0.75534 | 0.75534 | 0.0 | 82.56 Neigh | 0.049998 | 0.049998 | 0.049998 | 0.0 | 5.47 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 2.99 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.08123 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1535892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535892 -521.37319 -521.37319 611.39145 238.03436 637.35582 958.78418 -521.37319 0 1535900 -521.37425 -521.37425 275.0416 -47.868526 251.32282 621.67051 -521.37425 0 1536000 -521.37506 -521.37506 0.41061054 -9.5816653 27.09963 -16.286133 -521.37506 0 1536100 -521.37508 -521.37508 -0.055606511 -0.33180025 -0.86385808 1.0288388 -521.37508 0 1536200 -521.37508 -521.37508 0.35438427 0.89416227 -0.32986416 0.49885468 -521.37508 0 1536292 -521.37508 -521.37508 0.1793785 0.26821109 0.22531401 0.044610404 -521.37508 0 Loop time of 0.565264 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.373193246 -521.375076273 -521.375076273 Force two-norm initial, final = 0.887361 0.00026608 Force max component initial, final = 0.716102 0.000200395 Final line search alpha, max atom move = 1 0.000200395 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43978 | 0.43978 | 0.43978 | 0.0 | 77.80 Neigh | 0.058989 | 0.058989 | 0.058989 | 0.0 | 10.44 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.22 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.04771 | | | 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: 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 = 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 : 1536292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536292 -521.33608 -521.33608 306.16632 -52.118585 446.29391 524.32362 -521.33608 0 1536300 -521.3364 -521.3364 31.113212 -113.69635 81.740556 125.29543 -521.3364 0 1536400 -521.33665 -521.33665 1.2123513 4.6691737 -2.7429755 1.7108556 -521.33665 0 1536500 -521.33665 -521.33665 -0.030422417 -0.088298831 0.027968733 -0.030937154 -521.33665 0 1536600 -521.33665 -521.33665 6.6450259e-05 -0.0034413001 0.0007257743 0.0029148766 -521.33665 0 1536700 -521.33665 -521.33665 -1.268129e-06 -3.7030061e-06 -2.8846181e-06 2.7832373e-06 -521.33665 0 1536707 -521.33665 -521.33665 2.9421448e-07 3.5779927e-07 2.549429e-07 2.6990126e-07 -521.33665 0 Loop time of 0.573283 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.336075496 -521.336651785 -521.336651785 Force two-norm initial, final = 0.520125 5.26296e-10 Force max component initial, final = 0.391721 2.67379e-10 Final line search alpha, max atom move = 1 2.67379e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46689 | 0.46689 | 0.46689 | 0.0 | 81.44 Neigh | 0.037661 | 0.037661 | 0.037661 | 0.0 | 6.57 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.05043 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1536707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536707 -521.306 -521.306 129.67735 -164.12491 300.6591 252.49787 -521.306 0 1536800 -521.3061 -521.3061 -3.4496168 -5.5453152 -1.3213706 -3.4821647 -521.3061 0 1536900 -521.30611 -521.30611 0.042228587 0.034142978 0.052716787 0.039825996 -521.30611 0 1536973 -521.30611 -521.30611 -0.0022103613 2.9686974e-05 0.00043645621 -0.0070972271 -521.30611 0 Loop time of 0.347495 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 = -521.305998867 -521.306105418 -521.306105418 Force two-norm initial, final = 0.318852 9.28332e-06 Force max component initial, final = 0.224656 5.30303e-06 Final line search alpha, max atom move = 1 5.30303e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29171 | 0.29171 | 0.29171 | 0.0 | 83.95 Neigh | 0.013836 | 0.013836 | 0.013836 | 0.0 | 3.98 Comm | 0.010227 | 0.010227 | 0.010227 | 0.0 | 2.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.08 Other | | 0.03136 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1536973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536973 -521.28386 -521.28386 50.442516 -148.32142 153.64755 146.00142 -521.28386 0 1537000 -521.28391 -521.28391 -9.6723102 2.6964182 -15.164936 -16.548413 -521.28391 0 1537100 -521.28391 -521.28391 0.045577856 -0.099606682 0.066357323 0.16998293 -521.28391 0 1537200 -521.28391 -521.28391 0.0069313494 0.0057126155 0.0057623863 0.0093190463 -521.28391 0 1537300 -521.28391 -521.28391 -4.0997718e-07 -4.9839587e-07 -3.5745926e-07 -3.7407642e-07 -521.28391 0 1537329 -521.28391 -521.28391 1.5035456e-06 1.5273709e-06 1.7278337e-06 1.2554322e-06 -521.28391 0 Loop time of 0.434446 on 1 procs for 356 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 = -521.283862687 -521.283913172 -521.283913172 Force two-norm initial, final = 0.195617 2.01328e-09 Force max component initial, final = 0.114814 1.2911e-09 Final line search alpha, max atom move = 1 1.2911e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37623 | 0.37623 | 0.37623 | 0.0 | 86.60 Neigh | 0.0052299 | 0.0052299 | 0.0052299 | 0.0 | 1.20 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 2.84 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.08 Other | | 0.0402 | | | 9.25 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 = 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 : 1537329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537329 -521.27206 -521.27206 8.4854876 -89.612532 -36.116258 151.18525 -521.27206 0 1537400 -521.27221 -521.27221 3.9423316 -3.23311 6.6058704 8.4542345 -521.27221 0 1537500 -521.27222 -521.27222 0.42553627 0.87287075 0.17158467 0.23215339 -521.27222 0 1537600 -521.27222 -521.27222 0.36354622 0.75811657 0.12531594 0.20720615 -521.27222 0 1537700 -521.27222 -521.27222 0.011893419 0.0089182834 0.0080603084 0.018701666 -521.27222 0 1537800 -521.27222 -521.27222 0.0030008914 0.0071978289 -0.0039130684 0.0057179135 -521.27222 0 1537900 -521.27222 -521.27222 0.044245789 0.057310595 0.030326775 0.045099996 -521.27222 0 1538000 -521.27222 -521.27222 0.0066145086 0.014386619 0.0017257834 0.0037311237 -521.27222 0 1538100 -521.27222 -521.27222 -8.5636612e-07 -2.051417e-05 1.1360635e-05 6.5844364e-06 -521.27222 0 1538191 -521.27222 -521.27222 2.7607124e-09 -3.4760393e-09 1.1564882e-08 1.9329405e-10 -521.27222 0 Loop time of 1.10922 on 1 procs for 862 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 = -521.272059245 -521.272215729 -521.272215729 Force two-norm initial, final = 0.146066 3.09964e-11 Force max component initial, final = 0.112976 8.64207e-12 Final line search alpha, max atom move = 1 8.64207e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96783 | 0.96783 | 0.96783 | 0.0 | 87.25 Neigh | 0.0045621 | 0.0045621 | 0.0045621 | 0.0 | 0.41 Comm | 0.030836 | 0.030836 | 0.030836 | 0.0 | 2.78 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.09 Other | | 0.1048 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 1538191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538191 -521.27347 -521.27347 -31.500833 -41.103058 -247.50486 194.10541 -521.27347 0 1538200 -521.27379 -521.27379 1.659138 27.726172 -29.010894 6.2621367 -521.27379 0 1538300 -521.27381 -521.27381 1.2965247 1.5998039 1.1150273 1.1747428 -521.27381 0 1538400 -521.27381 -521.27381 0.38934091 0.095793833 0.39310012 0.67912878 -521.27381 0 1538500 -521.27381 -521.27381 0.05720732 0.040291645 0.078641792 0.052688522 -521.27381 0 1538600 -521.27381 -521.27381 0.002916787 -0.01109912 0.0042303973 0.015619084 -521.27381 0 1538700 -521.27381 -521.27381 -0.0027059908 -0.0022807104 -0.0037799147 -0.0020573474 -521.27381 0 1538769 -521.27381 -521.27381 -2.5987484e-05 0.0021955134 -0.0012057562 -0.0010677197 -521.27381 0 Loop time of 0.751773 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.273473407 -521.273808959 -521.273808959 Force two-norm initial, final = 0.251421 2.19799e-06 Force max component initial, final = 0.184949 1.64058e-06 Final line search alpha, max atom move = 1 1.64058e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 84.77 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 3.15 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06813 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1538769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538769 -521.28943 -521.28943 -99.195571 -57.962069 -426.37466 186.75002 -521.28943 0 1538800 -521.28997 -521.28997 -1.2319414 -1.383255 0.1713436 -2.4839128 -521.28997 0 1538900 -521.28997 -521.28997 -0.0048325741 0.0053869066 -0.050218349 0.03033372 -521.28997 0 1539000 -521.28997 -521.28997 0.14742108 0.10757083 0.17935684 0.15533556 -521.28997 0 1539011 -521.28997 -521.28997 -0.053175211 -0.016761694 -0.07212092 -0.07064302 -521.28997 0 Loop time of 0.316059 on 1 procs for 242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.289425956 -521.289966496 -521.289966496 Force two-norm initial, final = 0.36564 8.0915e-05 Force max component initial, final = 0.318599 5.38939e-05 Final line search alpha, max atom move = 1 5.38939e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26331 | 0.26331 | 0.26331 | 0.0 | 83.31 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 4.84 Comm | 0.0092435 | 0.0092435 | 0.0092435 | 0.0 | 2.92 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.09 Other | | 0.02786 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 : 1539011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539011 -521.31706 -521.31706 -177.32963 -139.88994 -494.93639 102.83745 -521.31706 0 1539100 -521.31773 -521.31773 -8.3682971 -8.5107284 -1.738281 -14.855882 -521.31773 0 1539200 -521.31774 -521.31774 -0.058361324 -0.12667413 0.0040968759 -0.052506717 -521.31774 0 1539300 -521.31774 -521.31774 -0.00035952532 0.020060799 -0.012812149 -0.0083272261 -521.31774 0 1539400 -521.31774 -521.31774 1.7970991e-07 -3.0173404e-06 -7.6497207e-06 1.1206191e-05 -521.31774 0 1539411 -521.31774 -521.31774 -5.6247917e-07 -6.1378105e-07 -6.9997924e-07 -3.7367722e-07 -521.31774 0 Loop time of 0.524349 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 = -521.317055194 -521.317735127 -521.317735127 Force two-norm initial, final = 0.40795 9.08827e-10 Force max component initial, final = 0.369806 5.23026e-10 Final line search alpha, max atom move = 1 5.23026e-10 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43565 | 0.43565 | 0.43565 | 0.0 | 83.08 Neigh | 0.026316 | 0.026316 | 0.026316 | 0.0 | 5.02 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.08 Other | | 0.04632 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 1539411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539411 -521.34782 -521.34782 -203.95099 -215.92331 -401.51291 5.5832353 -521.34782 0 1539500 -521.3484 -521.3484 -1.2670728 -5.9012599 -6.6890864 8.789128 -521.3484 0 1539600 -521.3484 -521.3484 -0.013296155 0.010809414 -0.054794349 0.0040964716 -521.3484 0 1539700 -521.3484 -521.3484 0.011403843 -0.067867038 -0.049540185 0.15161875 -521.3484 0 1539800 -521.3484 -521.3484 0.007690952 -0.050432667 0.043207055 0.030298468 -521.3484 0 1539900 -521.3484 -521.3484 8.4235743e-06 -4.7905665e-05 8.2973152e-05 -9.7967647e-06 -521.3484 0 1540000 -521.3484 -521.3484 1.1497581e-06 1.2431704e-06 1.1566659e-06 1.049438e-06 -521.3484 0 1540026 -521.3484 -521.3484 1.1379215e-07 7.9396e-08 1.6233614e-07 9.9644319e-08 -521.3484 0 Loop time of 0.776682 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.347819475 -521.348399285 -521.348399285 Force two-norm initial, final = 0.355786 1.73746e-10 Force max component initial, final = 0.299973 1.21281e-10 Final line search alpha, max atom move = 1 1.21281e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66109 | 0.66109 | 0.66109 | 0.0 | 85.12 Neigh | 0.022372 | 0.022372 | 0.022372 | 0.0 | 2.88 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.07 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1540026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540026 -521.36918 -521.36918 -145.03068 -200.17313 -201.17921 -33.7397 -521.36918 0 1540100 -521.36943 -521.36943 -1.6594195 -6.2733416 -5.6641858 6.9592688 -521.36943 0 1540200 -521.36943 -521.36943 0.57922516 0.46845888 0.63970366 0.62951294 -521.36943 0 1540300 -521.36943 -521.36943 0.2252476 0.087373524 0.25653113 0.33183814 -521.36943 0 1540400 -521.36943 -521.36943 0.042937901 0.017302593 0.056390401 0.055120709 -521.36943 0 1540430 -521.36943 -521.36943 -0.00039370508 0.00633329 -0.00034611247 -0.0071682928 -521.36943 0 Loop time of 0.511767 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 = -521.369179645 -521.369428392 -521.369428392 Force two-norm initial, final = 0.223768 8.23775e-06 Force max component initial, final = 0.150288 5.35466e-06 Final line search alpha, max atom move = 1 5.35466e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43311 | 0.43311 | 0.43311 | 0.0 | 84.63 Neigh | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.45 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 2.90 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04562 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1540430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540430 -521.37078 -521.37078 -1.1195886 11.098572 -17.643436 3.1860974 -521.37078 0 1540500 -521.3708 -521.3708 0.16458243 0.14948818 0.18380105 0.16045806 -521.3708 0 1540600 -521.3708 -521.3708 0.054838106 0.085472289 0.058995485 0.020046545 -521.3708 0 1540700 -521.3708 -521.3708 -0.0058370473 -0.010404196 -0.025663794 0.018556849 -521.3708 0 1540800 -521.3708 -521.3708 -0.0081972727 -0.010497076 -0.010525045 -0.0035696968 -521.3708 0 1540900 -521.3708 -521.3708 -1.1561193e-07 -5.3686413e-07 5.8680304e-07 -3.9677469e-07 -521.3708 0 1540927 -521.3708 -521.3708 2.388039e-07 2.4568315e-07 2.4722479e-07 2.2350376e-07 -521.3708 0 Loop time of 0.60635 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 = -521.37078435 -521.370799227 -521.370799227 Force two-norm initial, final = 0.0238183 3.716e-10 Force max component initial, final = 0.0131795 1.84675e-10 Final line search alpha, max atom move = 1 1.84675e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53096 | 0.53096 | 0.53096 | 0.0 | 87.57 Neigh | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.28 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.78 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.05608 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1540927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540927 -521.35156 -521.35156 228.08742 473.18473 91.155983 119.92155 -521.35156 0 1541000 -521.35199 -521.35199 -9.0298539 3.7023734 -1.665091 -29.126844 -521.35199 0 1541100 -521.35199 -521.35199 -0.044273997 -0.1354374 -0.045254992 0.0478704 -521.35199 0 1541200 -521.35199 -521.35199 -0.0071894173 0.011020525 -0.0054755922 -0.027113185 -521.35199 0 1541300 -521.35199 -521.35199 8.4827533e-05 8.8662029e-05 0.00016764394 -1.8233688e-06 -521.35199 0 1541310 -521.35199 -521.35199 4.7933456e-07 -1.2897833e-05 4.4432088e-06 9.8926277e-06 -521.35199 0 Loop time of 0.52482 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 = -521.351556253 -521.351993024 -521.351993024 Force two-norm initial, final = 0.380373 7.85485e-08 Force max component initial, final = 0.353464 2.14666e-08 Final line search alpha, max atom move = 1 2.14666e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 81.14 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 7.06 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 3.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04539 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 1541310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541310 -521.32092 -521.32092 396.43693 799.34458 132.1282 257.838 -521.32092 0 1541400 -521.32261 -521.32261 2.3025955 2.9442113 0.79740811 3.166167 -521.32261 0 1541500 -521.32262 -521.32262 -1.7356537 -0.70184848 -1.3610723 -3.1440402 -521.32262 0 1541600 -521.32262 -521.32262 -0.13299612 0.062500356 -0.054887552 -0.40660116 -521.32262 0 1541700 -521.32262 -521.32262 -0.00031357545 -0.00016885206 0.00065530283 -0.0014271771 -521.32262 0 1541800 -521.32262 -521.32262 -5.1689738e-08 3.7290343e-08 -1.0301726e-06 8.3781309e-07 -521.32262 0 1541900 -521.32262 -521.32262 2.1894708e-08 1.5539607e-08 3.9136696e-08 1.1007821e-08 -521.32262 0 1541986 -521.32262 -521.32262 -5.5263639e-09 -8.0427694e-09 -5.7241332e-09 -2.812189e-09 -521.32262 0 Loop time of 0.85405 on 1 procs for 676 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 = -521.320922294 -521.322620134 -521.322620134 Force two-norm initial, final = 0.655786 8.00038e-12 Force max component initial, final = 0.597163 6.00856e-12 Final line search alpha, max atom move = 1 6.00856e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72788 | 0.72788 | 0.72788 | 0.0 | 85.23 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 2.79 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 2.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.07712 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1541986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541986 -521.29034 -521.29034 317.55873 511.49723 115.71152 325.46743 -521.29034 0 1542000 -521.29276 -521.29276 139.33964 279.61628 -17.260101 155.66273 -521.29276 0 1542100 -521.2931 -521.2931 2.5143755 0.35766442 1.8413841 5.3440781 -521.2931 0 1542200 -521.29311 -521.29311 -0.83935721 -0.14298052 -0.57909338 -1.7959977 -521.29311 0 1542300 -521.29311 -521.29311 -0.20053258 -0.48483058 0.067843263 -0.18461041 -521.29311 0 1542400 -521.29311 -521.29311 0.36928477 0.49198749 0.38018972 0.23567708 -521.29311 0 1542500 -521.29311 -521.29311 -0.010442499 0.009688177 -0.003684926 -0.037330749 -521.29311 0 1542600 -521.29311 -521.29311 -0.0032180617 -0.010730916 -0.014281151 0.015357882 -521.29311 0 1542700 -521.29311 -521.29311 0.00041617688 0.0035295683 -0.0049254451 0.0026444074 -521.29311 0 1542800 -521.29311 -521.29311 1.8675368e-07 1.4402548e-07 2.1870323e-07 1.9753232e-07 -521.29311 0 1542811 -521.29311 -521.29311 2.1089779e-09 1.5271638e-08 1.5851001e-08 -2.4795705e-08 -521.29311 0 Loop time of 1.05052 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 = -521.290335679 -521.293106755 -521.293106755 Force two-norm initial, final = 0.507144 5.85796e-11 Force max component initial, final = 0.382202 1.8529e-11 Final line search alpha, max atom move = 1 1.8529e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88902 | 0.88902 | 0.88902 | 0.0 | 84.63 Neigh | 0.035536 | 0.035536 | 0.035536 | 0.0 | 3.38 Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 2.89 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.09441 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 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 : 1542811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542811 -521.26367 -521.26367 102.74711 -116.92677 63.422248 361.74584 -521.26367 0 1542900 -521.26696 -521.26696 18.577702 36.612748 4.8629001 14.257457 -521.26696 0 1543000 -521.26697 -521.26697 -3.7269704 -4.9089749 -2.7535191 -3.5184173 -521.26697 0 1543100 -521.26697 -521.26697 -0.31674553 -0.024564076 -0.36733335 -0.55833917 -521.26697 0 1543140 -521.26697 -521.26697 -0.14488488 -0.31556218 -0.11030156 -0.008790883 -521.26697 0 Loop time of 0.467927 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.263665183 -521.266969708 -521.266969708 Force two-norm initial, final = 0.370845 0.000258965 Force max component initial, final = 0.270368 0.000235913 Final line search alpha, max atom move = 1 0.000235913 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35957 | 0.35957 | 0.35957 | 0.0 | 76.84 Neigh | 0.054175 | 0.054175 | 0.054175 | 0.0 | 11.58 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 3.27 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.08 Other | | 0.03842 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1543140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543140 -521.23931 -521.23931 28.122352 -408.39009 11.041718 481.71543 -521.23931 0 1543200 -521.24328 -521.24328 27.564428 105.98529 -68.258334 44.966324 -521.24328 0 1543300 -521.24333 -521.24333 -0.12197688 -0.60027483 1.5824839 -1.3481397 -521.24333 0 1543400 -521.24333 -521.24333 -0.0083189628 -0.012466826 -0.0081198127 -0.0043702493 -521.24333 0 1543500 -521.24333 -521.24333 1.8972898e-06 -0.0013666243 0.0018508909 -0.00047857475 -521.24333 0 1543600 -521.24333 -521.24333 -8.0870716e-07 -3.6006414e-06 9.3551054e-07 2.3900936e-07 -521.24333 0 1543664 -521.24333 -521.24333 -1.8689086e-08 -1.5698888e-08 -1.8884607e-08 -2.1483762e-08 -521.24333 0 Loop time of 0.683029 on 1 procs for 524 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 = -521.239314927 -521.243334108 -521.243334108 Force two-norm initial, final = 0.537699 3.03923e-11 Force max component initial, final = 0.360104 1.60579e-11 Final line search alpha, max atom move = 1 1.60579e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58387 | 0.58387 | 0.58387 | 0.0 | 85.48 Neigh | 0.01654 | 0.01654 | 0.01654 | 0.0 | 2.42 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 2.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.06226 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1543664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543664 -521.21566 -521.21566 166.28478 -165.04206 -24.319134 688.21553 -521.21566 0 1543700 -521.22051 -521.22051 24.277973 16.122343 19.354418 37.357158 -521.22051 0 1543800 -521.22073 -521.22073 -1.1740439 2.197906 -3.9703783 -1.7496594 -521.22073 0 1543900 -521.22073 -521.22073 0.87516662 1.8341642 0.79129552 4.0138394e-05 -521.22073 0 1544000 -521.22073 -521.22073 -0.2276198 -0.69032709 0.60570237 -0.59823467 -521.22073 0 1544100 -521.22073 -521.22073 0.027134728 0.10970129 -0.039594819 0.01129771 -521.22073 0 1544141 -521.22073 -521.22073 -0.010038252 -0.0055647667 0.017951321 -0.04250131 -521.22073 0 Loop time of 0.663848 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.215658738 -521.220728132 -521.220728132 Force two-norm initial, final = 0.602556 5.07088e-05 Force max component initial, final = 0.514571 3.17739e-05 Final line search alpha, max atom move = 1 3.17739e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52391 | 0.52391 | 0.52391 | 0.0 | 78.92 Neigh | 0.062294 | 0.062294 | 0.062294 | 0.0 | 9.38 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 3.14 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05613 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 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 = 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 : 1544141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544141 -521.19178 -521.19178 324.36698 178.41889 -52.670465 847.35252 -521.19178 0 1544200 -521.19737 -521.19737 18.304421 29.090292 24.174424 1.6485462 -521.19737 0 1544300 -521.19746 -521.19746 7.1763723 7.19717 9.0208179 5.3111291 -521.19746 0 1544400 -521.19746 -521.19746 1.1804476 1.3066797 1.0226755 1.2119877 -521.19746 0 1544500 -521.19746 -521.19746 0.00013052876 0.00063852026 -0.00083498628 0.00058805229 -521.19746 0 1544600 -521.19746 -521.19746 1.8929166e-07 -2.4121203e-08 3.2309161e-07 2.6890457e-07 -521.19746 0 1544700 -521.19746 -521.19746 1.393036e-08 -6.4841866e-08 3.3809641e-09 1.0325198e-07 -521.19746 0 1544756 -521.19746 -521.19746 -5.8639822e-08 -4.5602108e-08 -6.8992395e-08 -6.1324965e-08 -521.19746 0 Loop time of 0.845292 on 1 procs for 615 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 = -521.191778103 -521.197464668 -521.197464668 Force two-norm initial, final = 0.71669 7.98665e-11 Force max component initial, final = 0.633712 5.16137e-11 Final line search alpha, max atom move = 1 5.16137e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68901 | 0.68901 | 0.68901 | 0.0 | 81.51 Neigh | 0.055637 | 0.055637 | 0.055637 | 0.0 | 6.58 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 3.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.08 Other | | 0.07425 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1544756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544756 -521.1658 -521.1658 364.72971 315.85985 -85.974325 864.3036 -521.1658 0 1544800 -521.17088 -521.17088 50.746327 42.155188 37.507452 72.576341 -521.17088 0 1544900 -521.1711 -521.1711 -0.98106933 -0.62538781 -1.3636641 -0.95415605 -521.1711 0 1545000 -521.1711 -521.1711 -0.86841647 -0.87322463 -2.0435238 0.31149904 -521.1711 0 1545100 -521.1711 -521.1711 0.36094644 1.1476678 0.13744026 -0.20226873 -521.1711 0 1545200 -521.1711 -521.1711 -0.0068044735 0.023304527 -0.033176724 -0.010541224 -521.1711 0 1545300 -521.1711 -521.1711 -3.336443e-06 2.500365e-06 4.1597781e-06 -1.6669472e-05 -521.1711 0 1545400 -521.1711 -521.1711 3.5171516e-08 4.1655017e-08 3.4414696e-08 2.9444836e-08 -521.1711 0 1545437 -521.1711 -521.1711 -5.7387973e-08 -6.5261285e-08 -4.9742297e-08 -5.7160338e-08 -521.1711 0 Loop time of 0.894372 on 1 procs for 681 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 = -521.165802442 -521.17110455 -521.17110455 Force two-norm initial, final = 0.752289 7.91162e-11 Force max component initial, final = 0.646575 4.88352e-11 Final line search alpha, max atom move = 1 4.88352e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73794 | 0.73794 | 0.73794 | 0.0 | 82.51 Neigh | 0.050212 | 0.050212 | 0.050212 | 0.0 | 5.61 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 3.00 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.07837 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 1545437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545437 -521.1354 -521.1354 250.10827 173.7176 -144.09703 720.70425 -521.1354 0 1545500 -521.13938 -521.13938 -23.765617 -55.855963 -35.918235 20.477347 -521.13938 0 1545600 -521.13944 -521.13944 -0.52562099 -0.19044391 -0.78026475 -0.6061543 -521.13944 0 1545700 -521.13944 -521.13944 -0.91702098 -0.38664636 -0.58146075 -1.7829558 -521.13944 0 1545800 -521.13944 -521.13944 -1.5047813 -2.4699272 -3.0600903 1.0156737 -521.13944 0 1545900 -521.13944 -521.13944 -0.10743764 -0.23392256 -0.14653736 0.058146985 -521.13944 0 1546000 -521.13944 -521.13944 -0.18052203 -0.37036412 -0.060975797 -0.11022618 -521.13944 0 1546100 -521.13944 -521.13944 -0.068957243 -0.063454554 -0.085513603 -0.057903574 -521.13944 0 1546200 -521.13944 -521.13944 0.087172909 0.11678164 0.085082064 0.059655024 -521.13944 0 1546300 -521.13944 -521.13944 0.0093856278 -0.025608727 0.0025622349 0.051203375 -521.13944 0 1546400 -521.13944 -521.13944 0.043098983 0.047827104 0.018919309 0.062550535 -521.13944 0 1546500 -521.13944 -521.13944 -0.0058883707 -0.006549518 -0.0054398898 -0.0056757043 -521.13944 0 1546600 -521.13944 -521.13944 3.6195241e-06 2.1193424e-06 3.6953843e-06 5.0438456e-06 -521.13944 0 1546645 -521.13944 -521.13944 8.3526012e-08 8.1645199e-08 8.3082333e-08 8.5850504e-08 -521.13944 0 Loop time of 1.57247 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.135404272 -521.139440213 -521.139440213 Force two-norm initial, final = 0.623959 1.22334e-10 Force max component initial, final = 0.539301 6.42387e-11 Final line search alpha, max atom move = 1 6.42387e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 84.98 Neigh | 0.045564 | 0.045564 | 0.045564 | 0.0 | 2.90 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 2.94 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.09 Other | | 0.1428 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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 : 1546645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546645 -521.09944 -521.09944 1.7725636 -203.2624 -240.92669 449.50678 -521.09944 0 1546700 -521.10186 -521.10186 -0.73399929 -29.346251 -8.630405 35.774658 -521.10186 0 1546800 -521.10189 -521.10189 -4.0799745 -1.5014394 11.314065 -22.052549 -521.10189 0 1546900 -521.10189 -521.10189 -1.9821428 -2.8139339 -0.0047715465 -3.1277229 -521.10189 0 1547000 -521.10189 -521.10189 -0.16397656 -0.24820638 -0.31118925 0.067465957 -521.10189 0 1547100 -521.10189 -521.10189 -0.69366913 -0.77107966 -0.77724393 -0.5326838 -521.10189 0 1547200 -521.10189 -521.10189 -0.27474016 -0.47819826 -0.039041733 -0.30698049 -521.10189 0 1547300 -521.10189 -521.10189 -0.12995224 -0.55982373 -0.16875026 0.33871726 -521.10189 0 1547400 -521.10189 -521.10189 0.0037475044 0.0054378086 -4.2247017e-05 0.0058469516 -521.10189 0 1547500 -521.10189 -521.10189 0.0018805215 -0.00033263333 0.0028439533 0.0031302447 -521.10189 0 1547537 -521.10189 -521.10189 -8.0826981e-05 0.0011360542 -0.001564569 0.00018603389 -521.10189 0 Loop time of 1.18123 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 = -521.099438425 -521.101894335 -521.101894335 Force two-norm initial, final = 0.463735 1.62102e-06 Force max component initial, final = 0.33644 1.17119e-06 Final line search alpha, max atom move = 1 1.17119e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99339 | 0.99339 | 0.99339 | 0.0 | 84.10 Neigh | 0.04538 | 0.04538 | 0.04538 | 0.0 | 3.84 Comm | 0.034633 | 0.034633 | 0.034633 | 0.0 | 2.93 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.09 Other | | 0.1066 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1547537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547537 -521.05934 -521.05934 -301.38095 -666.56838 -364.92664 127.35217 -521.05934 0 1547600 -521.06053 -521.06053 -21.55116 15.581223 -55.867847 -24.366856 -521.06053 0 1547700 -521.06053 -521.06053 -2.8522817 0.86598278 -5.5910336 -3.8317943 -521.06053 0 1547800 -521.06053 -521.06053 -1.2765853 -2.2886036 -0.98075859 -0.56039365 -521.06053 0 1547900 -521.06053 -521.06053 4.2417221 7.5607137 -0.89088194 6.0553346 -521.06053 0 1548000 -521.06053 -521.06053 -1.1291993 -0.56816911 -1.0742626 -1.7451662 -521.06053 0 1548100 -521.06053 -521.06053 -0.10548069 0.33654523 -0.46005672 -0.19293058 -521.06053 0 1548200 -521.06053 -521.06053 -0.47561519 -1.1515057 -0.36477909 0.089439177 -521.06053 0 1548300 -521.06053 -521.06053 5.7360082e-07 -0.011778094 0.036194152 -0.024414337 -521.06053 0 1548400 -521.06053 -521.06053 0.0077385323 0.10273231 -0.036533361 -0.042983354 -521.06053 0 1548500 -521.06053 -521.06053 0.0021168094 0.0053127574 -0.0083571799 0.0093948507 -521.06053 0 1548600 -521.06053 -521.06053 0.0075938368 0.0079919644 0.0079210406 0.0068685054 -521.06053 0 1548700 -521.06053 -521.06053 -8.5076615e-08 -6.7867042e-08 -1.2309167e-07 -6.4271133e-08 -521.06053 0 1548761 -521.06053 -521.06053 2.486684e-09 3.0391998e-09 1.8380569e-09 2.5827953e-09 -521.06053 0 Loop time of 1.52379 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.05933595 -521.060531855 -521.060531855 Force two-norm initial, final = 0.598262 5.6239e-12 Force max component initial, final = 0.498965 2.27536e-12 Final line search alpha, max atom move = 1 2.27536e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 86.62 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 1.28 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 2.81 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.09 Other | | 0.1398 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 1548761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548761 -521.01945 -521.01945 -538.12048 -997.41998 -477.12676 -139.81468 -521.01945 0 1548800 -521.01998 -521.01998 -1.8020413 -3.5358441 -1.2191473 -0.6511323 -521.01998 0 1548900 -521.01998 -521.01998 0.74898919 2.8951573 -0.28307198 -0.36511771 -521.01998 0 1549000 -521.01998 -521.01998 1.5451599 2.3084958 0.72840763 1.5985762 -521.01998 0 1549100 -521.01998 -521.01998 1.2027693 0.97513584 0.56984585 2.0633262 -521.01998 0 1549200 -521.01998 -521.01998 -0.17234652 -0.65365662 -0.2784081 0.41502516 -521.01998 0 1549300 -521.01998 -521.01998 -0.024405546 0.13225483 0.051460915 -0.25693239 -521.01998 0 1549400 -521.01998 -521.01998 -0.011138782 -0.0022534238 -0.0089242183 -0.022238704 -521.01998 0 1549500 -521.01998 -521.01998 0.0090827476 0.010885158 0.0084546603 0.0079084243 -521.01998 0 1549600 -521.01998 -521.01998 1.7712053e-05 -1.1844816e-05 4.753359e-06 6.0227616e-05 -521.01998 0 1549700 -521.01998 -521.01998 3.109102e-06 5.3808175e-06 5.7165046e-06 -1.770016e-06 -521.01998 0 1549800 -521.01998 -521.01998 7.4091917e-08 -1.4643369e-07 5.0518317e-08 3.1819112e-07 -521.01998 0 1549890 -521.01998 -521.01998 -2.3324362e-08 -8.7317695e-09 -2.8462501e-08 -3.2778815e-08 -521.01998 0 Loop time of 1.39772 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.019453766 -521.019980725 -521.019980725 Force two-norm initial, final = 0.841398 4.31532e-11 Force max component initial, final = 0.746632 2.4532e-11 Final line search alpha, max atom move = 1 2.4532e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 86.90 Neigh | 0.013717 | 0.013717 | 0.013717 | 0.0 | 0.98 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 2.80 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.09 Other | | 0.1286 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 1549890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549890 -520.9851 -520.9851 -575.67115 -962.90844 -517.97283 -246.13218 -520.9851 0 1549900 -520.98536 -520.98536 16.365344 0.22476616 6.3926604 42.478605 -520.98536 0 1550000 -520.98538 -520.98538 0.38985874 0.41546835 0.38706584 0.36704203 -520.98538 0 1550100 -520.98538 -520.98538 0.14897099 0.21118762 0.086068054 0.1496573 -520.98538 0 1550200 -520.98538 -520.98538 0.0083536778 0.018509838 0.010970757 -0.0044195624 -520.98538 0 1550300 -520.98538 -520.98538 4.5253281e-05 0.00012621685 7.2692129e-05 -6.3149132e-05 -520.98538 0 1550400 -520.98538 -520.98538 1.6990846e-07 1.045491e-07 1.2163381e-07 2.8354247e-07 -520.98538 0 1550483 -520.98538 -520.98538 9.0320918e-08 6.1151736e-08 8.6324371e-08 1.2348665e-07 -520.98538 0 Loop time of 0.759973 on 1 procs for 593 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 = -520.98510214 -520.985375659 -520.985375659 Force two-norm initial, final = 0.842441 1.34214e-10 Force max component initial, final = 0.720734 9.24107e-11 Final line search alpha, max atom move = 1 9.24107e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64624 | 0.64624 | 0.64624 | 0.0 | 85.03 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 2.98 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 2.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06833 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 1550483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550483 -520.95963 -520.95963 -397.9637 -550.63616 -471.21531 -172.03962 -520.95963 0 1550500 -520.95978 -520.95978 -1.8707369 -0.4284554 2.9948686 -8.178624 -520.95978 0 1550600 -520.95978 -520.95978 1.2520418 1.1740769 2.0353365 0.54671181 -520.95978 0 1550700 -520.95978 -520.95978 2.1218809 3.5443627 2.0579669 0.76331308 -520.95978 0 1550800 -520.95978 -520.95978 0.66833674 0.96342151 0.48979843 0.5517903 -520.95978 0 1550900 -520.95978 -520.95978 1.6349742 1.2644056 1.6897844 1.9507325 -520.95978 0 1551000 -520.95978 -520.95978 0.96694832 1.3732257 0.27384232 1.253777 -520.95978 0 1551100 -520.95978 -520.95978 0.26261 0.5508191 0.27833228 -0.041321379 -520.95978 0 1551200 -520.95978 -520.95978 1.333028 2.8088465 1.8128056 -0.62256807 -520.95978 0 1551300 -520.95978 -520.95978 -0.45416239 -0.43250764 -0.33176572 -0.5982138 -520.95978 0 1551400 -520.95978 -520.95978 -0.039860938 -0.045069275 -0.25185778 0.17734424 -520.95978 0 1551433 -520.95978 -520.95978 -0.028161988 0.032351515 -0.18594088 0.069103397 -520.95978 0 Loop time of 1.19909 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.959632279 -520.959785 -520.959785 Force two-norm initial, final = 0.560696 0.000194159 Force max component initial, final = 0.412098 0.000139155 Final line search alpha, max atom move = 1 0.000139155 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 86.36 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 1.60 Comm | 0.033784 | 0.033784 | 0.033784 | 0.0 | 2.82 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.09 Other | | 0.1093 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 1551433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551433 -520.94431 -520.94431 -160.94095 -52.056147 -398.51856 -32.248131 -520.94431 0 1551500 -520.9444 -520.9444 2.0006906 4.3700786 1.9766014 -0.34460823 -520.9444 0 1551600 -520.9444 -520.9444 2.7815432 3.1908082 6.3238466 -1.1700253 -520.9444 0 1551700 -520.9444 -520.9444 2.1159173 3.4164258 3.9367337 -1.0054076 -520.9444 0 1551800 -520.9444 -520.9444 -1.8775914 -5.0174296 -15.913479 15.298134 -520.9444 0 1551900 -520.9444 -520.9444 0.53338861 -0.014190136 0.51806621 1.0962897 -520.9444 0 1552000 -520.9444 -520.9444 0.064656708 0.072132493 0.057757846 0.064079783 -520.9444 0 1552052 -520.9444 -520.9444 0.11528416 0.1577953 0.08250223 0.10555496 -520.9444 0 Loop time of 0.776741 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.944309165 -520.944399121 -520.944399121 Force two-norm initial, final = 0.304773 0.000209701 Force max component initial, final = 0.298228 0.00011808 Final line search alpha, max atom move = 1 0.00011808 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67494 | 0.67494 | 0.67494 | 0.0 | 86.89 Neigh | 0.0075111 | 0.0075111 | 0.0075111 | 0.0 | 0.97 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 2.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.07155 | | | 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 1552052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552052 -520.93999 -520.93999 -29.811595 258.13502 -352.99274 5.422934 -520.93999 0 1552100 -520.94003 -520.94003 -0.91154168 0.098476036 -0.17996232 -2.6531388 -520.94003 0 1552200 -520.94003 -520.94003 -0.392884 -0.59069394 -0.42679036 -0.16116769 -520.94003 0 1552300 -520.94003 -520.94003 -0.38078508 -0.44630723 0.0067950429 -0.70284305 -520.94003 0 1552400 -520.94003 -520.94003 -0.35918197 -0.61797158 0.092408786 -0.55198312 -520.94003 0 1552474 -520.94003 -520.94003 -0.15055698 -0.15706075 -0.1745128 -0.1200974 -520.94003 0 Loop time of 0.530402 on 1 procs for 422 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 = -520.939993226 -520.940028645 -520.940028645 Force two-norm initial, final = 0.327656 0.000200075 Force max component initial, final = 0.264156 0.000130609 Final line search alpha, max atom move = 1 0.000130609 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.465 | 0.465 | 0.465 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 2.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.10 Other | | 0.04998 | | | 9.42 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: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552474 -520.94726 -520.94726 -9.5112713 389.36836 -309.09343 -108.80875 -520.94726 0 1552500 -520.94735 -520.94735 -3.4834654 2.4652738 -8.5678171 -4.3478529 -520.94735 0 1552600 -520.94736 -520.94736 -2.132993 -1.8022939 -2.8749775 -1.7217077 -520.94736 0 1552700 -520.94736 -520.94736 0.12837177 0.31042713 0.058304685 0.016383506 -520.94736 0 1552800 -520.94736 -520.94736 0.35276941 0.31583365 0.14630983 0.59616474 -520.94736 0 1552900 -520.94736 -520.94736 0.017941521 -0.0045198257 0.046093575 0.012250813 -520.94736 0 1553000 -520.94736 -520.94736 -0.055469037 -0.069041248 -0.043653728 -0.053712136 -520.94736 0 1553100 -520.94736 -520.94736 -0.00021458588 0.001611175 -0.00032863228 -0.0019263003 -520.94736 0 1553200 -520.94736 -520.94736 0.00057400362 0.010956377 0.00017314235 -0.0094075085 -520.94736 0 1553300 -520.94736 -520.94736 -2.2392324e-07 -2.255956e-07 -2.1800164e-07 -2.281725e-07 -520.94736 0 1553326 -520.94736 -520.94736 1.2957259e-08 1.0862531e-09 -1.4694086e-09 3.9254933e-08 -520.94736 0 Loop time of 1.08393 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 = -520.94726273 -520.9473576 -520.9473576 Force two-norm initial, final = 0.381849 4.0036e-11 Force max component initial, final = 0.291378 2.93766e-11 Final line search alpha, max atom move = 1 2.93766e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93899 | 0.93899 | 0.93899 | 0.0 | 86.63 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.09 Comm | 0.030656 | 0.030656 | 0.030656 | 0.0 | 2.83 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.1012 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 1553326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553326 -520.96684 -520.96684 30.779302 545.45022 -202.38358 -250.72873 -520.96684 0 1553400 -520.96716 -520.96716 -7.7853628 -7.6748579 -7.7141793 -7.9670512 -520.96716 0 1553500 -520.96717 -520.96717 -0.94580483 -1.2138407 -0.44221123 -1.1813626 -520.96717 0 1553600 -520.96717 -520.96717 -0.063080368 -0.092677377 0.0058754608 -0.10243919 -520.96717 0 1553700 -520.96717 -520.96717 0.0015255361 0.0021243408 0.0020300169 0.00042225061 -520.96717 0 1553800 -520.96717 -520.96717 1.4315808e-06 4.5263682e-05 -4.1717688e-05 7.4874812e-07 -520.96717 0 1553895 -520.96717 -520.96717 -1.5412129e-08 -4.5230727e-08 2.2199433e-08 -2.3205092e-08 -520.96717 0 Loop time of 0.740665 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.966844233 -520.967166217 -520.967166217 Force two-norm initial, final = 0.478009 4.20592e-11 Force max component initial, final = 0.408166 3.38388e-11 Final line search alpha, max atom move = 1 3.38388e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6222 | 0.6222 | 0.6222 | 0.0 | 84.01 Neigh | 0.028679 | 0.028679 | 0.028679 | 0.0 | 3.87 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 2.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.06704 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1553895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553895 -520.99992 -520.99992 148.49593 806.19463 -33.13102 -327.57584 -520.99992 0 1553900 -521.00008 -521.00008 434.96189 853.90655 261.62411 189.35502 -521.00008 0 1554000 -521.00048 -521.00048 5.4306044 10.980166 -2.9781663 8.289814 -521.00048 0 1554100 -521.00048 -521.00048 0.017981056 0.15226089 -0.081867834 -0.016449885 -521.00048 0 1554200 -521.00048 -521.00048 0.02522274 0.09483718 -0.20602287 0.18685391 -521.00048 0 1554300 -521.00048 -521.00048 0.0072956152 0.0055012389 0.0062799357 0.010105671 -521.00048 0 1554400 -521.00048 -521.00048 -2.2892176e-06 -1.8866546e-06 -2.9698932e-06 -2.0111048e-06 -521.00048 0 1554456 -521.00048 -521.00048 1.6824697e-08 7.8585893e-09 4.9816442e-08 -7.2009409e-09 -521.00048 0 Loop time of 0.758328 on 1 procs for 561 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 = -520.999919847 -521.000482482 -521.000482482 Force two-norm initial, final = 0.657302 4.00388e-11 Force max component initial, final = 0.603249 3.72774e-11 Final line search alpha, max atom move = 1 3.72774e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 81.27 Neigh | 0.051682 | 0.051682 | 0.051682 | 0.0 | 6.82 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 3.05 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.06644 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 84 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 : 1554456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554456 -521.04665 -521.04665 235.5179 989.95073 110.75106 -394.14808 -521.04665 0 1554500 -521.0475 -521.0475 55.391665 75.011838 53.448341 37.714817 -521.0475 0 1554600 -521.04753 -521.04753 -0.93200969 0.96845632 -0.44504589 -3.3194395 -521.04753 0 1554700 -521.04753 -521.04753 -0.0046738553 -0.0059388075 -0.0035370807 -0.0045456776 -521.04753 0 1554800 -521.04753 -521.04753 -4.3460697e-05 5.045444e-05 -0.0001330804 -4.7756134e-05 -521.04753 0 1554900 -521.04753 -521.04753 1.1340468e-08 -5.3099988e-08 8.1219047e-08 5.9023465e-09 -521.04753 0 1554908 -521.04753 -521.04753 -6.9295645e-09 -1.7307197e-08 9.1189609e-10 -4.3933925e-09 -521.04753 0 Loop time of 0.612328 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.046651649 -521.047525197 -521.047525197 Force two-norm initial, final = 0.809565 1.63686e-11 Force max component initial, final = 0.740721 1.29462e-11 Final line search alpha, max atom move = 1 1.29462e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50489 | 0.50489 | 0.50489 | 0.0 | 82.45 Neigh | 0.032979 | 0.032979 | 0.032979 | 0.0 | 5.39 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.05541 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 1554908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554908 -521.10463 -521.10463 174.50234 897.45353 149.77316 -523.71967 -521.10463 0 1555000 -521.10609 -521.10609 -26.947689 -17.392247 -24.948588 -38.502233 -521.10609 0 1555100 -521.1061 -521.1061 0.20647763 1.6350426 -2.1333555 1.1177458 -521.1061 0 1555200 -521.1061 -521.1061 0.10864333 0.1489502 0.092197123 0.084782657 -521.1061 0 1555300 -521.1061 -521.1061 -0.0045233897 -0.0072042763 -0.0074201529 0.0010542601 -521.1061 0 1555400 -521.1061 -521.1061 -9.6174354e-08 -6.0679144e-08 -3.2233708e-07 9.4493165e-08 -521.1061 0 1555476 -521.1061 -521.1061 6.7095222e-07 6.1267858e-07 5.8215269e-07 8.1802538e-07 -521.1061 0 Loop time of 0.749483 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.104634656 -521.106103597 -521.106103597 Force two-norm initial, final = 0.800488 8.80476e-10 Force max component initial, final = 0.671499 6.12202e-10 Final line search alpha, max atom move = 1 6.12202e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5981 | 0.5981 | 0.5981 | 0.0 | 79.80 Neigh | 0.062663 | 0.062663 | 0.062663 | 0.0 | 8.36 Comm | 0.023526 | 0.023526 | 0.023526 | 0.0 | 3.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06441 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 1555476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555476 -521.1693 -521.1693 -26.626404 555.58159 90.794533 -726.25533 -521.1693 0 1555500 -521.1717 -521.1717 -9.4772019 -13.275762 -10.972271 -4.1835727 -521.1717 0 1555600 -521.17183 -521.17183 5.5097002 2.2389548 2.2410548 12.049091 -521.17183 0 1555700 -521.17183 -521.17183 -0.075533627 -0.48981058 0.2345941 0.028615595 -521.17183 0 1555800 -521.17183 -521.17183 -0.32833743 -0.71175933 -0.1585302 -0.11472274 -521.17183 0 1555900 -521.17183 -521.17183 -0.027928208 0.10146083 -0.021727903 -0.16351755 -521.17183 0 1556000 -521.17183 -521.17183 0.00054686566 0.031187401 -0.010510087 -0.019036717 -521.17183 0 1556100 -521.17183 -521.17183 0.0082621782 0.006604093 0.010835221 0.0073472209 -521.17183 0 1556200 -521.17183 -521.17183 0.00017141616 -0.00044224108 0.0002817442 0.00067474537 -521.17183 0 1556300 -521.17183 -521.17183 -1.6017389e-07 -1.5366936e-07 -1.6097319e-07 -1.6587913e-07 -521.17183 0 1556373 -521.17183 -521.17183 -5.6361406e-09 -6.5065662e-09 -4.8306083e-09 -5.5712473e-09 -521.17183 0 Loop time of 1.13245 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.169298337 -521.171832204 -521.171832204 Force two-norm initial, final = 0.717676 9.89266e-12 Force max component initial, final = 0.543379 4.86674e-12 Final line search alpha, max atom move = 1 4.86674e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95855 | 0.95855 | 0.95855 | 0.0 | 84.64 Neigh | 0.035643 | 0.035643 | 0.035643 | 0.0 | 3.15 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 2.94 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.09 Other | | 0.1037 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1556373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556373 -521.23599 -521.23599 -288.95987 128.3575 -12.183004 -983.05411 -521.23599 0 1556400 -521.23977 -521.23977 -251.33217 -270.55199 -356.20359 -127.24094 -521.23977 0 1556500 -521.24007 -521.24007 -44.015819 -20.614904 -65.145643 -46.28691 -521.24007 0 1556600 -521.24009 -521.24009 3.9053993 4.6810495 4.4469819 2.5881666 -521.24009 0 1556700 -521.24009 -521.24009 0.3731065 0.90680422 0.15880393 0.053711342 -521.24009 0 1556800 -521.24009 -521.24009 0.80595203 2.1373553 0.17982391 0.10067692 -521.24009 0 1556900 -521.24009 -521.24009 0.43022216 -0.10840349 0.72542151 0.67364846 -521.24009 0 1557000 -521.24009 -521.24009 0.4427458 0.20177891 0.37880202 0.74765646 -521.24009 0 1557100 -521.24009 -521.24009 0.53974464 0.67273968 0.55477454 0.3917197 -521.24009 0 1557200 -521.24009 -521.24009 0.53565263 0.88030758 0.48457128 0.24207901 -521.24009 0 1557300 -521.24009 -521.24009 0.24724854 0.20913158 0.52755103 0.0050630266 -521.24009 0 1557400 -521.24009 -521.24009 0.15962574 0.38246576 -0.0082319806 0.10464345 -521.24009 0 1557500 -521.24009 -521.24009 0.00085586696 0.0016837487 0.00076189629 0.00012195593 -521.24009 0 1557600 -521.24009 -521.24009 0.0001077886 -3.628088e-05 0.00012109997 0.00023854672 -521.24009 0 1557615 -521.24009 -521.24009 2.2361711e-06 -4.4265528e-06 1.4212668e-05 -3.0776016e-06 -521.24009 0 Loop time of 1.58108 on 1 procs for 1242 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 = -521.235989773 -521.240088619 -521.240088619 Force two-norm initial, final = 0.785955 1.21626e-08 Force max component initial, final = 0.735429 1.06303e-08 Final line search alpha, max atom move = 1 1.06303e-08 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 84.19 Neigh | 0.056583 | 0.056583 | 0.056583 | 0.0 | 3.58 Comm | 0.046834 | 0.046834 | 0.046834 | 0.0 | 2.96 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.09 Other | | 0.1447 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557615 -521.30159 -521.30159 -533.1245 -227.24707 -115.35121 -1256.7752 -521.30159 0 1557700 -521.30739 -521.30739 10.412838 45.447556 -67.986823 53.777781 -521.30739 0 1557800 -521.30752 -521.30752 7.6475874 19.67972 -12.637959 15.901001 -521.30752 0 1557900 -521.30752 -521.30752 12.666927 14.283929 9.890393 13.82646 -521.30752 0 1558000 -521.30752 -521.30752 0.0098912532 -0.033102782 -0.069746495 0.13252304 -521.30752 0 1558100 -521.30752 -521.30752 4.9166426e-05 0.0001431248 0.00015276315 -0.00014838867 -521.30752 0 1558200 -521.30752 -521.30752 2.1021924e-05 7.8091495e-05 3.8577214e-05 -5.3602937e-05 -521.30752 0 1558300 -521.30752 -521.30752 1.7871364e-07 1.7051902e-07 1.7660282e-07 1.8901909e-07 -521.30752 0 1558400 -521.30752 -521.30752 -2.5623177e-10 1.5870116e-09 8.5652459e-09 -1.0920953e-08 -521.30752 0 1558420 -521.30752 -521.30752 -1.7889413e-09 2.9593029e-09 -1.0589443e-09 -7.2671826e-09 -521.30752 0 Loop time of 1.08083 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 = -521.301592986 -521.307522403 -521.307522403 Force two-norm initial, final = 1.00729 1.42133e-11 Force max component initial, final = 0.940016 5.43601e-12 Final line search alpha, max atom move = 1 5.43601e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89399 | 0.89399 | 0.89399 | 0.0 | 82.71 Neigh | 0.054848 | 0.054848 | 0.054848 | 0.0 | 5.07 Comm | 0.032674 | 0.032674 | 0.032674 | 0.0 | 3.02 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.09 Other | | 0.09816 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558420 -521.36491 -521.36491 -690.8709 -385.82236 -197.96023 -1488.8301 -521.36491 0 1558500 -521.3723 -521.3723 -56.534371 -32.44699 -131.25023 -5.9058955 -521.3723 0 1558600 -521.37242 -521.37242 -1.5676633 -1.1744737 -0.80116283 -2.7273534 -521.37242 0 1558700 -521.37242 -521.37242 -1.626433 -1.8101044 -1.3695732 -1.6996213 -521.37242 0 1558800 -521.37242 -521.37242 1.565826 1.4195126 1.7996155 1.4783498 -521.37242 0 1558900 -521.37242 -521.37242 0.0065980822 -0.28393299 0.087484197 0.21624304 -521.37242 0 1559000 -521.37242 -521.37242 -0.0001412268 -0.00017697508 -0.00010394933 -0.00014275598 -521.37242 0 1559100 -521.37242 -521.37242 -2.0068285e-05 -1.8710409e-05 -1.8401929e-05 -2.3092517e-05 -521.37242 0 1559200 -521.37242 -521.37242 4.1050624e-08 5.5784161e-08 6.9169444e-08 -1.8017343e-09 -521.37242 0 1559245 -521.37242 -521.37242 3.1562274e-09 3.1008039e-08 6.6521594e-08 -8.806095e-08 -521.37242 0 Loop time of 1.08183 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.364906849 -521.372424415 -521.372424415 Force two-norm initial, final = 1.20875 8.60155e-11 Force max component initial, final = 1.11328 6.58539e-11 Final line search alpha, max atom move = 1 6.58539e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89888 | 0.89888 | 0.89888 | 0.0 | 83.09 Neigh | 0.051461 | 0.051461 | 0.051461 | 0.0 | 4.76 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 3.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.09 Other | | 0.09773 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 1559245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559245 -521.42582 -521.42582 -752.66369 -339.83918 -268.25868 -1649.8932 -521.42582 0 1559300 -521.43398 -521.43398 -46.913776 -50.054203 -51.277164 -39.40996 -521.43398 0 1559400 -521.43429 -521.43429 -1.6554371 -1.929749 -1.9727547 -1.0638075 -521.43429 0 1559500 -521.4343 -521.4343 -1.2700903 -1.0861292 -1.2204436 -1.503698 -521.4343 0 1559600 -521.4343 -521.4343 -0.0080474426 -0.007997138 -0.0081232648 -0.0080219251 -521.4343 0 1559700 -521.4343 -521.4343 -1.6788081e-07 -6.2153672e-07 3.0872068e-07 -1.9082638e-07 -521.4343 0 1559725 -521.4343 -521.4343 -2.842469e-08 -2.1903922e-08 -2.8950602e-08 -3.4419547e-08 -521.4343 0 Loop time of 0.653423 on 1 procs for 480 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.425822037 -521.434295404 -521.434295404 Force two-norm initial, final = 1.32431 4.13648e-11 Force max component initial, final = 1.23333 2.57324e-11 Final line search alpha, max atom move = 1 2.57324e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52071 | 0.52071 | 0.52071 | 0.0 | 79.69 Neigh | 0.054669 | 0.054669 | 0.054669 | 0.0 | 8.37 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.05682 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 1559725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559725 -521.4848 -521.4848 -806.17341 -259.03186 -340.77477 -1818.7136 -521.4848 0 1559800 -521.49384 -521.49384 -30.593139 -83.903272 -120.90397 113.02783 -521.49384 0 1559900 -521.49398 -521.49398 5.1291391 10.45902 2.8031852 2.1252123 -521.49398 0 1560000 -521.49398 -521.49398 -0.042340923 -0.21480273 -0.04612094 0.13390091 -521.49398 0 1560100 -521.49398 -521.49398 -9.5418404e-05 -0.00050964518 9.320068e-05 0.00013018929 -521.49398 0 1560200 -521.49398 -521.49398 1.4570955e-07 1.6826045e-07 1.5719692e-07 1.1167128e-07 -521.49398 0 1560231 -521.49398 -521.49398 -3.0103992e-08 -1.5562999e-08 -1.7016021e-08 -5.7732958e-08 -521.49398 0 Loop time of 0.685373 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.484800563 -521.493984588 -521.493984588 Force two-norm initial, final = 1.44257 4.70038e-11 Force max component initial, final = 1.35907 4.31492e-11 Final line search alpha, max atom move = 1 4.31492e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5465 | 0.5465 | 0.5465 | 0.0 | 79.74 Neigh | 0.057154 | 0.057154 | 0.057154 | 0.0 | 8.34 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 3.14 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05944 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 100 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 : 1560231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560231 -521.54548 -521.54548 -1036.7253 -549.83596 -428.63253 -2131.7074 -521.54548 0 1560300 -521.55605 -521.55605 -346.86463 -200.62095 -312.59148 -527.38145 -521.55605 0 1560400 -521.5562 -521.5562 -0.62151978 23.26142 8.8729058 -33.998885 -521.5562 0 1560500 -521.5562 -521.5562 0.60240595 0.29091485 1.4517826 0.064520396 -521.5562 0 1560600 -521.5562 -521.5562 0.4324393 2.0445374 -0.14343012 -0.60378942 -521.5562 0 1560700 -521.5562 -521.5562 0.698768 0.36454298 1.7635474 -0.031786402 -521.5562 0 1560800 -521.5562 -521.5562 0.15326593 0.11143235 -0.034653267 0.38301871 -521.5562 0 1560900 -521.5562 -521.5562 0.071002818 0.071928468 0.040117744 0.10096224 -521.5562 0 1561000 -521.5562 -521.5562 -0.0039561923 -0.0052302241 -0.0038717566 -0.0027665962 -521.5562 0 1561100 -521.5562 -521.5562 2.8917473e-07 -3.3410641e-07 1.6251789e-06 -4.2354829e-07 -521.5562 0 1561169 -521.5562 -521.5562 -2.5623134e-09 -8.6182734e-09 -1.516618e-09 2.4479512e-09 -521.5562 0 Loop time of 1.18248 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 = -521.545483413 -521.556200216 -521.556200216 Force two-norm initial, final = 1.71687 1.41859e-11 Force max component initial, final = 1.59241 6.43515e-12 Final line search alpha, max atom move = 1 6.43515e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97924 | 0.97924 | 0.97924 | 0.0 | 82.81 Neigh | 0.059343 | 0.059343 | 0.059343 | 0.0 | 5.02 Comm | 0.035941 | 0.035941 | 0.035941 | 0.0 | 3.04 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.09 Other | | 0.1067 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561169 -521.6171 -521.6171 -1452.4294 -1345.3245 -520.21729 -2491.7465 -521.6171 0 1561200 -521.62822 -521.62822 -177.43723 -171.14375 -248.04789 -113.12004 -521.62822 0 1561300 -521.62959 -521.62959 -2.556205 6.3394344 0.55024757 -14.558297 -521.62959 0 1561400 -521.6296 -521.6296 -0.32168052 -0.93818003 -0.63264022 0.60577869 -521.6296 0 1561500 -521.6296 -521.6296 -0.29130967 -0.45072098 -0.32516562 -0.098042402 -521.6296 0 1561536 -521.6296 -521.6296 0.16631743 0.1288536 0.19181141 0.17828727 -521.6296 0 Loop time of 0.495123 on 1 procs for 367 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 = -521.617100042 -521.629599944 -521.629599944 Force two-norm initial, final = 2.18587 0.000223437 Force max component initial, final = 1.86056 0.000143106 Final line search alpha, max atom move = 1 0.000143106 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38891 | 0.38891 | 0.38891 | 0.0 | 78.55 Neigh | 0.047889 | 0.047889 | 0.047889 | 0.0 | 9.67 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.04202 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 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 = 85 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 : 1561536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561536 -521.70401 -521.70401 -1621.6178 -1883.163 -548.59073 -2433.0995 -521.70401 0 1561600 -521.71428 -521.71428 -15.182611 -34.508189 4.1138412 -15.153484 -521.71428 0 1561700 -521.71461 -521.71461 -2.3956218 -1.3149885 -3.1143862 -2.7574906 -521.71461 0 1561800 -521.71461 -521.71461 -0.86426535 1.7229758 0.34574244 -4.6615143 -521.71461 0 1561900 -521.71461 -521.71461 0.015499916 0.013162321 0.013580503 0.019756925 -521.71461 0 1562000 -521.71461 -521.71461 2.1063342e-05 2.2260222e-05 1.8251005e-05 2.2678798e-05 -521.71461 0 1562040 -521.71461 -521.71461 2.1548836e-09 -2.2380568e-09 7.5761632e-09 1.1265442e-09 -521.71461 0 Loop time of 0.679015 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.704012126 -521.714614589 -521.714614589 Force two-norm initial, final = 2.36223 7.66104e-11 Force max component initial, final = 1.81579 1.62276e-11 Final line search alpha, max atom move = 1 1.62276e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54329 | 0.54329 | 0.54329 | 0.0 | 80.01 Neigh | 0.054421 | 0.054421 | 0.054421 | 0.0 | 8.01 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.05922 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 1562040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562040 -521.78588 -521.78588 -1172.6568 -1383.4855 -460.67204 -1673.813 -521.78588 0 1562100 -521.79063 -521.79063 58.830033 117.50401 49.76813 9.2179609 -521.79063 0 1562200 -521.79069 -521.79069 -6.6672872 -2.359038 -11.785171 -5.8576521 -521.79069 0 1562300 -521.79069 -521.79069 -0.51088354 0.2170698 -0.68908224 -1.0606382 -521.79069 0 1562400 -521.79069 -521.79069 -0.086685191 -0.061246007 -0.088992637 -0.10981693 -521.79069 0 1562500 -521.79069 -521.79069 -0.072592516 -0.04301688 -0.04932453 -0.12543614 -521.79069 0 1562600 -521.79069 -521.79069 -0.041962449 -0.061344968 0.0061550708 -0.070697449 -521.79069 0 1562700 -521.79069 -521.79069 -0.0012910032 -0.00039850301 -0.0014647107 -0.0020097958 -521.79069 0 1562741 -521.79069 -521.79069 0.0018741294 0.0027217305 0.0027162238 0.00018443378 -521.79069 0 Loop time of 0.883599 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.785877933 -521.790694574 -521.790694574 Force two-norm initial, final = 1.67763 3.53719e-06 Force max component initial, final = 1.2485 2.0299e-06 Final line search alpha, max atom move = 1 2.0299e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7273 | 0.7273 | 0.7273 | 0.0 | 82.31 Neigh | 0.049714 | 0.049714 | 0.049714 | 0.0 | 5.63 Comm | 0.027051 | 0.027051 | 0.027051 | 0.0 | 3.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.07855 | | | 8.89 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 = 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 : 1562741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562741 -521.82779 -521.82779 -447.34961 -389.72954 -299.20784 -653.11144 -521.82779 0 1562800 -521.82862 -521.82862 -18.12243 -17.437124 -33.288994 -3.6411735 -521.82862 0 1562900 -521.82863 -521.82863 -9.2340005 -5.6961791 -5.8561065 -16.149716 -521.82863 0 1563000 -521.82863 -521.82863 -0.48521578 -0.45792106 -0.52048431 -0.47724198 -521.82863 0 1563100 -521.82863 -521.82863 0.16569132 0.15494949 0.21190593 0.13021855 -521.82863 0 1563103 -521.82863 -521.82863 0.033922491 0.085511948 0.00031389022 0.015941634 -521.82863 0 Loop time of 0.464654 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.827789434 -521.828633699 -521.828633699 Force two-norm initial, final = 0.620987 8.54286e-05 Force max component initial, final = 0.487004 6.37575e-05 Final line search alpha, max atom move = 1 6.37575e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37688 | 0.37688 | 0.37688 | 0.0 | 81.11 Neigh | 0.032029 | 0.032029 | 0.032029 | 0.0 | 6.89 Comm | 0.014366 | 0.014366 | 0.014366 | 0.0 | 3.09 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.09 Other | | 0.04086 | | | 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: 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 = 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 : 1563103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563103 -521.81366 -521.81366 99.6203 227.59696 -95.76555 167.02949 -521.81366 0 1563200 -521.81381 -521.81381 4.7654013 7.9140287 3.1874977 3.1946776 -521.81381 0 1563300 -521.81381 -521.81381 3.0786927 -0.0064305022 2.5555882 6.6869205 -521.81381 0 1563400 -521.81381 -521.81381 2.0253085 2.920686 0.95214774 2.2030918 -521.81381 0 1563500 -521.81381 -521.81381 0.0090905422 -0.078459408 -0.0018351598 0.10756619 -521.81381 0 1563600 -521.81381 -521.81381 -0.00043656189 0.00050398686 -4.7406639e-05 -0.0017662659 -521.81381 0 1563700 -521.81381 -521.81381 -9.0397661e-08 -2.4535332e-07 -6.0303161e-09 -1.9809349e-08 -521.81381 0 1563741 -521.81381 -521.81381 1.1117858e-06 2.4573809e-06 7.7450475e-07 1.0347177e-07 -521.81381 0 Loop time of 0.808192 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.813662542 -521.813810948 -521.813810948 Force two-norm initial, final = 0.22756 1.92682e-09 Force max component initial, final = 0.169693 1.83214e-09 Final line search alpha, max atom move = 1 1.83214e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68927 | 0.68927 | 0.68927 | 0.0 | 85.28 Neigh | 0.018147 | 0.018147 | 0.018147 | 0.0 | 2.25 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.07638 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 All done Total wall time: 0:35:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (4.22839 2.44126 115.61) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63785 4.88252 5.97984 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, 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 -520.92192 -520.92192 5889.5969 61.59859 61.59859 17545.594 -520.92192 0 100 -521.69855 -521.69855 -59.630533 -102.81425 -102.8141 26.736745 -521.69855 0 200 -521.7053 -521.7053 3.0223258 50.172743 -106.83977 65.734009 -521.7053 0 300 -521.70584 -521.70584 -46.991891 -46.338317 -96.522255 1.8848993 -521.70584 0 400 -521.70595 -521.70595 9.3865887 13.143168 -3.3940294 18.410627 -521.70595 0 500 -521.70595 -521.70595 -0.75206554 -10.645831 3.0584553 5.3311791 -521.70595 0 600 -521.70595 -521.70595 -0.0066622376 -0.0047140672 -0.0075592163 -0.0077134293 -521.70595 0 700 -521.70595 -521.70595 -0.0085395618 -0.01446559 -0.0064040756 -0.0047490204 -521.70595 0 800 -521.91447 -521.91447 -4806.3611 -3626.1187 -4109.1889 -6683.7756 -521.91447 0 900 -522.00758 -522.00758 -656.68844 -216.36906 -1923.582 169.88578 -522.00758 0 1000 -522.03493 -522.03493 -715.61789 -664.21782 -1058.736 -423.89986 -522.03493 0 1100 -522.04474 -522.04474 -67.194433 -94.115541 -40.85123 -66.616528 -522.04474 0 1200 -522.05357 -522.05357 -40.535522 -54.028796 -43.614852 -23.962918 -522.05357 0 1300 -522.06804 -522.06804 41.12063 23.654122 92.225131 7.4826355 -522.06804 0 1400 -522.07016 -522.07016 -41.151622 -46.302565 -73.477748 -3.6745518 -522.07016 0 1500 -522.07083 -522.07083 -141.62443 -71.506133 -241.39228 -111.97489 -522.07083 0 1600 -522.07131 -522.07131 1.49505 -19.205799 11.063539 12.62741 -522.07131 0 1700 -522.07152 -522.07152 -12.952209 -16.31654 -4.2473509 -18.292737 -522.07152 0 1800 -522.072 -522.072 -0.42711755 -0.78588467 0.040931294 -0.53639929 -522.072 0 1900 -522.072 -522.072 0.98420678 2.18354 1.2021519 -0.43307164 -522.072 0 2000 -522.07201 -522.07201 -1.4673232 -1.9593638 -0.71777426 -1.7248316 -522.07201 0 2100 -522.07201 -522.07201 -2.0999848 -2.6386355 -0.94840008 -2.7129189 -522.07201 0 2200 -522.07201 -522.07201 -6.4346498 -0.78631683 -9.286417 -9.2312155 -522.07201 0 2300 -522.07201 -522.07201 -0.7233668 0.0015649099 -1.5746774 -0.59698793 -522.07201 0 2400 -522.07201 -522.07201 -1.4851029 -1.9666941 0.15730191 -2.6459166 -522.07201 0 2500 -522.07201 -522.07201 2.1228273 1.1995782 3.0101966 2.158707 -522.07201 0 2600 -522.07201 -522.07201 -0.85172361 0.64576876 -0.053968842 -3.1469707 -522.07201 0 2700 -522.07201 -522.07201 -0.0013089237 -0.030185763 0.060757584 -0.034498592 -522.07201 0 2800 -522.07201 -522.07201 0.013876867 0.018392942 0.01608309 0.0071545694 -522.07201 0 2900 -522.07201 -522.07201 -5.0243715e-06 -5.6622122e-05 3.1600028e-05 9.9489794e-06 -522.07201 0 2966 -522.07201 -522.07201 -3.3707304e-06 -6.0867858e-06 -2.4785288e-06 -1.5468767e-06 -522.07201 0 Loop time of 3.38858 on 1 procs for 2966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.921921317 -522.072010496 -522.072010496 Force two-norm initial, final = 14.6151 1.62447e-08 Force max component initial, final = 13.069 4.53656e-09 Final line search alpha, max atom move = 1 4.53656e-09 Iterations, force evaluations = 2966 5931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5306 | 2.5306 | 2.5306 | 0.0 | 74.68 Neigh | 0.46074 | 0.46074 | 0.46074 | 0.0 | 13.60 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 3.54 Output | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2766 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 961 Dangerous builds = 612 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2966 -521.80423 -521.80423 2250.2286 2828.464 181.36551 3740.8562 -521.80423 0 3000 -521.82687 -521.82687 -32.433674 -41.174396 -68.880632 12.754004 -521.82687 0 3100 -521.82983 -521.82983 -20.213033 -32.332086 -10.069554 -18.237459 -521.82983 0 3200 -521.82994 -521.82994 -8.5577338 0.78613417 -1.737226 -24.72211 -521.82994 0 3300 -521.82998 -521.82998 -0.022815058 2.1044546 1.2881632 -3.461063 -521.82998 0 3400 -521.82999 -521.82999 1.0509976 2.2515611 1.021578 -0.12014627 -521.82999 0 3500 -521.82999 -521.82999 0.80831653 1.1248685 0.59360432 0.70647673 -521.82999 0 3600 -521.82999 -521.82999 0.42697188 0.41226168 0.57330536 0.2953486 -521.82999 0 3700 -521.82999 -521.82999 0.30347084 0.45052521 0.32700499 0.13288234 -521.82999 0 3800 -521.82999 -521.82999 -0.7217355 -1.1829299 -1.0718041 0.089527424 -521.82999 0 3900 -521.82999 -521.82999 -0.26290772 -0.26523707 -0.39390489 -0.12958121 -521.82999 0 4000 -521.82999 -521.82999 -0.50646161 -0.18888356 -0.51414953 -0.81635174 -521.82999 0 4100 -521.82999 -521.82999 0.40363402 0.23219464 0.52147463 0.45723278 -521.82999 0 4200 -521.82999 -521.82999 0.98613354 1.3094027 1.1170259 0.53197196 -521.82999 0 4300 -521.82999 -521.82999 0.22678702 0.3138221 0.62396352 -0.25742457 -521.82999 0 4400 -521.82999 -521.82999 0.27738696 0.25608097 0.27884341 0.29723649 -521.82999 0 4500 -521.82999 -521.82999 -0.27104903 -0.31791486 -0.23191682 -0.26331542 -521.82999 0 4545 -521.82999 -521.82999 0.06384503 0.066293096 0.070263698 0.054978296 -521.82999 0 Loop time of 1.62458 on 1 procs for 1579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.80423456 -521.829989091 -521.829989091 Force two-norm initial, final = 3.53255 8.55923e-05 Force max component initial, final = 2.78692 5.24182e-05 Final line search alpha, max atom move = 1 5.24182e-05 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 81.30 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 6.86 Comm | 0.05228 | 0.05228 | 0.05228 | 0.0 | 3.22 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1397 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4545 -521.82926 -521.82926 3.4597822 27.537289 -23.441835 6.2838928 -521.82926 0 4600 -521.82926 -521.82926 0.45056636 0.45537432 0.45355564 0.44276913 -521.82926 0 4700 -521.82926 -521.82926 0.097211202 0.79880034 -0.38356082 -0.12360591 -521.82926 0 4756 -521.82926 -521.82926 -0.024204258 -0.057179678 0.06629682 -0.081729917 -521.82926 0 Loop time of 0.226104 on 1 procs for 211 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 = -521.829256961 -521.829259893 -521.829259893 Force two-norm initial, final = 0.0281828 0.000113395 Force max component initial, final = 0.0205313 6.09364e-05 Final line search alpha, max atom move = 1 6.09364e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19864 | 0.19864 | 0.19864 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064158 | 0.0064158 | 0.0064158 | 0.0 | 2.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.04 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.10 Other | | 0.02075 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4756 -521.82708 -521.82708 15.423414 38.337379 -17.363134 25.295998 -521.82708 0 4800 -521.82708 -521.82708 1.0042883 0.87340696 1.0525435 1.0869146 -521.82708 0 4900 -521.82708 -521.82708 -0.053415582 -0.069196655 -0.048024696 -0.043025394 -521.82708 0 5000 -521.82708 -521.82708 0.00083325217 0.00081410524 0.00084102828 0.000844623 -521.82708 0 5100 -521.82708 -521.82708 7.0253122e-05 -0.00076033952 -0.00013793762 0.0011090365 -521.82708 0 5183 -521.82708 -521.82708 -3.5261453e-08 -2.0185918e-08 -3.3411894e-08 -5.2186546e-08 -521.82708 0 Loop time of 0.42294 on 1 procs for 427 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 = -521.827079409 -521.827083136 -521.827083136 Force two-norm initial, final = 0.037428 6.87563e-11 Force max component initial, final = 0.0285837 3.89094e-11 Final line search alpha, max atom move = 1 3.89094e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37267 | 0.37267 | 0.37267 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011938 | 0.011938 | 0.011938 | 0.0 | 2.82 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.11 Other | | 0.0378 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5183 -521.82348 -521.82348 26.791075 47.551296 -10.869936 43.691865 -521.82348 0 5200 -521.82348 -521.82348 -1.892705 1.0227043 4.753646 -11.454465 -521.82348 0 5300 -521.82348 -521.82348 0.22588885 0.52914907 -0.07963175 0.22814925 -521.82348 0 5400 -521.82348 -521.82348 -0.00081591111 0.019821661 -0.0057515533 -0.016517841 -521.82348 0 5500 -521.82348 -521.82348 3.7394525e-07 4.9075462e-06 -4.7454937e-07 -3.3111611e-06 -521.82348 0 5600 -521.82348 -521.82348 7.7310563e-07 8.1108432e-07 2.0617608e-07 1.3020565e-06 -521.82348 0 5676 -521.82348 -521.82348 4.9463171e-09 3.5146373e-09 3.8291235e-08 -2.6966921e-08 -521.82348 0 Loop time of 0.522189 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.823478951 -521.823484683 -521.823484683 Force two-norm initial, final = 0.0497951 3.58431e-11 Force max component initial, final = 0.0354536 2.85499e-11 Final line search alpha, max atom move = 1 2.85499e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45538 | 0.45538 | 0.45538 | 0.0 | 87.21 Neigh | 0.0032756 | 0.0032756 | 0.0032756 | 0.0 | 0.63 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.10 Other | | 0.04789 | | | 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: 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 = 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 : 5676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -521.81849 -521.81849 37.581212 55.274427 -3.8273489 61.296557 -521.81849 0 5700 -521.8185 -521.8185 7.6683686 9.380963 9.3001816 4.3239611 -521.8185 0 5800 -521.8185 -521.8185 0.37055912 0.17208303 0.30226513 0.63732921 -521.8185 0 5900 -521.8185 -521.8185 0.022491857 -0.0035600136 0.024716241 0.046319343 -521.8185 0 6000 -521.8185 -521.8185 0.012819426 0.015612778 0.019153897 0.0036916036 -521.8185 0 6100 -521.8185 -521.8185 -5.8194832e-06 -3.0204187e-06 -4.0313514e-06 -1.0406679e-05 -521.8185 0 6190 -521.8185 -521.8185 5.7524118e-09 9.0953515e-09 -3.8606939e-09 1.2022578e-08 -521.8185 0 Loop time of 0.51846 on 1 procs for 514 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 = -521.818494054 -521.818502717 -521.818502717 Force two-norm initial, final = 0.062794 1.23739e-11 Force max component initial, final = 0.0457022 8.96391e-12 Final line search alpha, max atom move = 1 8.96391e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44704 | 0.44704 | 0.44704 | 0.0 | 86.22 Neigh | 0.0099838 | 0.0099838 | 0.0099838 | 0.0 | 1.93 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04576 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 6190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6190 -521.81217 -521.81217 47.970502 61.89699 3.7124652 78.302051 -521.81217 0 6200 -521.81218 -521.81218 4.2366652 3.3162155 6.6176341 2.776146 -521.81218 0 6300 -521.81219 -521.81219 1.5029813 1.3173296 1.4419195 1.7496949 -521.81219 0 6400 -521.81219 -521.81219 0.00031096468 0.00038080236 0.00016799228 0.0003840994 -521.81219 0 6500 -521.81219 -521.81219 6.8226052e-06 3.751709e-06 6.1385027e-06 1.0577604e-05 -521.81219 0 6600 -521.81219 -521.81219 4.4383711e-07 -8.6515887e-07 1.5457426e-06 6.5092764e-07 -521.81219 0 6695 -521.81219 -521.81219 -3.2792117e-09 -4.9633814e-09 -6.6915239e-09 1.8172702e-09 -521.81219 0 Loop time of 0.505306 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 = -521.812174383 -521.812186854 -521.812186854 Force two-norm initial, final = 0.0758965 1.02156e-11 Force max component initial, final = 0.0583819 4.98931e-12 Final line search alpha, max atom move = 1 4.98931e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4386 | 0.4386 | 0.4386 | 0.0 | 86.80 Neigh | 0.0071752 | 0.0071752 | 0.0071752 | 0.0 | 1.42 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.85 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.09 Other | | 0.04455 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 6695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6695 -521.80458 -521.80458 58.113747 67.74779 11.77362 94.819831 -521.80458 0 6700 -521.80458 -521.80458 84.873029 114.98853 -7.3001463 146.9307 -521.80458 0 6800 -521.8046 -521.8046 -1.4920199 0.3732396 -2.625157 -2.2241423 -521.8046 0 6900 -521.8046 -521.8046 -1.3700257 -2.6960597 -0.46460185 -0.9494155 -521.8046 0 7000 -521.8046 -521.8046 -0.89837715 -0.41232977 -1.1024935 -1.1803081 -521.8046 0 7100 -521.8046 -521.8046 0.16419004 0.21166916 0.16177232 0.11912863 -521.8046 0 7200 -521.8046 -521.8046 0.037403181 0.0017298721 0.1742919 -0.063812228 -521.8046 0 7290 -521.8046 -521.8046 -0.10473637 -0.15195638 -0.068470022 -0.093782715 -521.8046 0 Loop time of 0.593702 on 1 procs for 595 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 = -521.804580116 -521.804597197 -521.804597197 Force two-norm initial, final = 0.0889944 0.000160255 Force max component initial, final = 0.0706984 0.000113301 Final line search alpha, max atom move = 1 0.000113301 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51508 | 0.51508 | 0.51508 | 0.0 | 86.76 Neigh | 0.0085576 | 0.0085576 | 0.0085576 | 0.0 | 1.44 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.05207 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7290 -521.79578 -521.79578 68.019044 72.958967 20.255063 110.8431 -521.79578 0 7300 -521.7958 -521.7958 4.5733371 4.2568672 8.1914248 1.2717192 -521.7958 0 7400 -521.7958 -521.7958 0.39086813 0.13731103 0.52389562 0.51139775 -521.7958 0 7500 -521.7958 -521.7958 0.2229725 0.19805727 -0.18166547 0.6525257 -521.7958 0 7561 -521.7958 -521.7958 -0.22003581 -0.16483685 -0.12686688 -0.36840371 -521.7958 0 Loop time of 0.279978 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.795780943 -521.795803392 -521.795803392 Force two-norm initial, final = 0.101987 0.000360198 Force max component initial, final = 0.0826467 0.000274687 Final line search alpha, max atom move = 1 0.000274687 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24005 | 0.24005 | 0.24005 | 0.0 | 85.74 Neigh | 0.0069427 | 0.0069427 | 0.0069427 | 0.0 | 2.48 Comm | 0.0082591 | 0.0082591 | 0.0082591 | 0.0 | 2.95 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.10 Other | | 0.02436 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 7561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7561 -521.78586 -521.78586 77.883746 78.085705 29.19996 126.36557 -521.78586 0 7600 -521.78588 -521.78588 -16.352947 -10.324499 -11.742556 -26.991786 -521.78588 0 7700 -521.78588 -521.78588 0.16307996 0.011948547 0.14722676 0.33006456 -521.78588 0 7800 -521.78588 -521.78588 0.0018612537 0.0078458835 0.0022219225 -0.004484045 -521.78588 0 7900 -521.78588 -521.78588 -0.0082596212 -0.0017683091 -0.013313962 -0.0096965924 -521.78588 0 8000 -521.78588 -521.78588 -1.5343964e-07 -4.4379766e-07 1.5311482e-07 -1.6963609e-07 -521.78588 0 8023 -521.78588 -521.78588 -2.527093e-09 2.2893081e-09 7.6879513e-09 -1.7558538e-08 -521.78588 0 Loop time of 0.502753 on 1 procs for 462 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 = -521.785855519 -521.78588381 -521.78588381 Force two-norm initial, final = 0.114983 4.14305e-11 Force max component initial, final = 0.0942222 1.30921e-11 Final line search alpha, max atom move = 1 1.30921e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42872 | 0.42872 | 0.42872 | 0.0 | 85.27 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 2.83 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.96 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.09 Other | | 0.04439 | | | 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: 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 = 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 : 8023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8023 -521.77489 -521.77489 88.10756 83.351401 38.739731 142.23155 -521.77489 0 8100 -521.77492 -521.77492 -4.0737447 0.73618061 -8.252503 -4.7049118 -521.77492 0 8200 -521.77492 -521.77492 -1.6027566 -3.6338812 -1.5719238 0.39753521 -521.77492 0 8300 -521.77492 -521.77492 -1.0175815 -1.2340032 -0.48841576 -1.3303256 -521.77492 0 8400 -521.77492 -521.77492 -0.4334332 -0.48703809 -0.28363645 -0.52962507 -521.77492 0 8500 -521.77492 -521.77492 -0.45304809 -0.44262267 -0.36253774 -0.55398384 -521.77492 0 8600 -521.77492 -521.77492 -0.0092989312 0.065588839 -0.0087348547 -0.084750778 -521.77492 0 8700 -521.77492 -521.77492 0.17817378 0.1613194 0.21958554 0.15361639 -521.77492 0 8800 -521.77492 -521.77492 -0.0019059152 -0.0018220656 -0.001885356 -0.0020103239 -521.77492 0 8900 -521.77492 -521.77492 1.3755417e-07 4.6855036e-06 -8.7039611e-06 4.43112e-06 -521.77492 0 8967 -521.77492 -521.77492 -3.413271e-07 -1.1283362e-06 -4.9445145e-07 5.9880633e-07 -521.77492 0 Loop time of 0.968451 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.774889084 -521.77492437 -521.77492437 Force two-norm initial, final = 0.128566 1.02897e-09 Force max component initial, final = 0.106055 8.41355e-10 Final line search alpha, max atom move = 1 8.41355e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84442 | 0.84442 | 0.84442 | 0.0 | 87.19 Neigh | 0.008245 | 0.008245 | 0.008245 | 0.0 | 0.85 Comm | 0.027926 | 0.027926 | 0.027926 | 0.0 | 2.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.09 Other | | 0.08678 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 8967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -521.76298 -521.76298 98.203173 88.602117 48.523284 157.48412 -521.76298 0 9000 -521.76302 -521.76302 -4.6778526 -1.5032394 -6.3090211 -6.2212973 -521.76302 0 9100 -521.76302 -521.76302 -0.79588948 -0.67038928 -0.85136469 -0.86591448 -521.76302 0 9200 -521.76302 -521.76302 -0.0026483584 0.065383966 -0.080156826 0.006827785 -521.76302 0 9300 -521.76302 -521.76302 0.17306495 0.14758761 0.17709299 0.19451424 -521.76302 0 9400 -521.76302 -521.76302 -0.0003399651 -0.00034037131 -0.00033042239 -0.00034910162 -521.76302 0 9500 -521.76302 -521.76302 -4.6033883e-09 5.7563872e-09 -4.3962364e-08 2.4395811e-08 -521.76302 0 9534 -521.76302 -521.76302 1.0988274e-07 6.7237188e-08 1.3590589e-07 1.2650516e-07 -521.76302 0 Loop time of 0.585719 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 = -521.762975039 -521.763017751 -521.763017751 Force two-norm initial, final = 0.14198 1.49195e-10 Force max component initial, final = 0.11743 1.01344e-10 Final line search alpha, max atom move = 1 1.01344e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50972 | 0.50972 | 0.50972 | 0.0 | 87.02 Neigh | 0.0066051 | 0.0066051 | 0.0066051 | 0.0 | 1.13 Comm | 0.016875 | 0.016875 | 0.016875 | 0.0 | 2.88 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05186 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 9534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9534 -521.75021 -521.75021 108.39241 94.101226 58.599259 172.47675 -521.75021 0 9600 -521.75026 -521.75026 -7.4949825 -10.191701 -7.4277867 -4.8654597 -521.75026 0 9700 -521.75026 -521.75026 -0.016548987 -0.0069945413 -0.029540046 -0.013112375 -521.75026 0 9800 -521.75026 -521.75026 -0.0010936003 -0.0012103515 -0.00099976928 -0.0010706802 -521.75026 0 9900 -521.75026 -521.75026 -0.00055182133 -0.00055270619 -0.00056664267 -0.00053611514 -521.75026 0 9995 -521.75026 -521.75026 -1.8500973e-09 -1.0230476e-08 8.8358009e-09 -4.1556172e-09 -521.75026 0 Loop time of 0.514778 on 1 procs for 461 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 = -521.750211473 -521.750262239 -521.750262239 Force two-norm initial, final = 0.155508 1.89491e-11 Force max component initial, final = 0.128613 7.6289e-12 Final line search alpha, max atom move = 1 7.6289e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43431 | 0.43431 | 0.43431 | 0.0 | 84.37 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 3.75 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.97 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04538 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -521.7367 -521.7367 118.64556 99.895506 68.871299 187.16987 -521.7367 0 10000 -521.73672 -521.73672 219.8823 175.27283 89.576777 394.79731 -521.73672 0 10100 -521.73676 -521.73676 0.35252408 -0.024547848 0.28207419 0.80004589 -521.73676 0 10200 -521.73676 -521.73676 0.0090438144 -0.0085663618 0.005274852 0.030422953 -521.73676 0 10300 -521.73676 -521.73676 4.2925771e-05 0.00021369955 4.9972311e-05 -0.00013489455 -521.73676 0 10400 -521.73676 -521.73676 -4.3061476e-08 -4.1487955e-08 -4.0662628e-08 -4.7033845e-08 -521.73676 0 10427 -521.73676 -521.73676 9.2834499e-08 -9.3049571e-08 -8.4681328e-08 4.562344e-07 -521.73676 0 Loop time of 0.482991 on 1 procs for 432 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 = -521.736701256 -521.736760659 -521.736760659 Force two-norm initial, final = 0.169091 3.54159e-10 Force max component initial, final = 0.139574 3.40216e-10 Final line search alpha, max atom move = 1 3.40216e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40773 | 0.40773 | 0.40773 | 0.0 | 84.42 Neigh | 0.017464 | 0.017464 | 0.017464 | 0.0 | 3.62 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 3.03 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.04255 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 10427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10427 -521.72255 -521.72255 128.90053 105.98058 79.224072 201.49694 -521.72255 0 10500 -521.72262 -521.72262 2.2567629 4.3077334 1.6731013 0.78945389 -521.72262 0 10600 -521.72262 -521.72262 0.12278902 0.11590418 0.11661073 0.13585214 -521.72262 0 10700 -521.72262 -521.72262 -0.00052658613 -0.00037555203 -0.00075580948 -0.00044839687 -521.72262 0 10800 -521.72262 -521.72262 9.113024e-09 -2.200366e-08 6.8866178e-08 -1.9523446e-08 -521.72262 0 10825 -521.72262 -521.72262 -7.7054608e-09 -3.2426984e-09 -9.0029039e-09 -1.087078e-08 -521.72262 0 Loop time of 0.44626 on 1 procs for 398 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.722550677 -521.722619237 -521.722619237 Force two-norm initial, final = 0.182636 1.89634e-11 Force max component initial, final = 0.150263 8.10667e-12 Final line search alpha, max atom move = 1 8.10667e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38071 | 0.38071 | 0.38071 | 0.0 | 85.31 Neigh | 0.011637 | 0.011637 | 0.011637 | 0.0 | 2.61 Comm | 0.013141 | 0.013141 | 0.013141 | 0.0 | 2.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.04021 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 : 10825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10825 -521.70787 -521.70787 139.06212 112.29955 89.526477 215.36034 -521.70787 0 10900 -521.70795 -521.70795 -0.23127657 -0.31573381 -0.34501728 -0.033078621 -521.70795 0 11000 -521.70795 -521.70795 0.062478422 0.26358107 0.036748565 -0.11289437 -521.70795 0 11100 -521.70795 -521.70795 0.059810619 0.057256627 0.050229117 0.071946115 -521.70795 0 11200 -521.70795 -521.70795 -0.092015318 -0.079104992 -0.10856904 -0.088371926 -521.70795 0 11300 -521.70795 -521.70795 -3.3605173e-06 -0.00017152427 0.00010036933 6.1073389e-05 -521.70795 0 11400 -521.70795 -521.70795 -1.2989552e-08 7.174578e-08 -1.689573e-08 -9.3818706e-08 -521.70795 0 11410 -521.70795 -521.70795 4.8698615e-08 -1.6320694e-07 5.0790886e-07 -1.9860607e-07 -521.70795 0 Loop time of 0.626709 on 1 procs for 585 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.707868239 -521.707946374 -521.707946374 Force two-norm initial, final = 0.196011 4.2543e-10 Force max component initial, final = 0.160607 3.78798e-10 Final line search alpha, max atom move = 1 3.78798e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53776 | 0.53776 | 0.53776 | 0.0 | 85.81 Neigh | 0.01521 | 0.01521 | 0.01521 | 0.0 | 2.43 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 2.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.05483 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 11410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11410 -521.69276 -521.69276 149.0072 118.74921 99.634647 228.63775 -521.69276 0 11500 -521.69285 -521.69285 0.30234013 0.42335632 1.2770851 -0.79342106 -521.69285 0 11600 -521.69285 -521.69285 -0.16011965 -0.70617583 -0.64386783 0.86968469 -521.69285 0 11700 -521.69285 -521.69285 0.60914239 0.66657851 0.52496168 0.63588696 -521.69285 0 11800 -521.69285 -521.69285 0.040720124 0.144648 0.050882499 -0.073370133 -521.69285 0 11822 -521.69285 -521.69285 0.0025814578 -0.0132721 -0.011784742 0.032801215 -521.69285 0 Loop time of 0.44728 on 1 procs for 412 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 = -521.692763345 -521.692851343 -521.692851343 Force two-norm initial, final = 0.209057 3.79365e-05 Force max component initial, final = 0.170516 2.44629e-05 Final line search alpha, max atom move = 1 2.44629e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37517 | 0.37517 | 0.37517 | 0.0 | 83.88 Neigh | 0.020024 | 0.020024 | 0.020024 | 0.0 | 4.48 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 3.00 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.03815 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 11822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11822 -521.67734 -521.67734 158.59068 125.17495 109.38373 241.21337 -521.67734 0 11900 -521.67744 -521.67744 -0.23067826 -0.30642726 -0.2187219 -0.16688562 -521.67744 0 12000 -521.67744 -521.67744 0.023406278 0.12504203 0.011443183 -0.066266374 -521.67744 0 12100 -521.67744 -521.67744 0.00025190132 -0.00058239217 0.0010993086 0.00023878757 -521.67744 0 12200 -521.67744 -521.67744 -2.3605278e-07 -2.758415e-06 -1.0647552e-06 3.1150119e-06 -521.67744 0 12239 -521.67744 -521.67744 -1.6920797e-07 -1.6921907e-07 -1.3021224e-07 -2.0819262e-07 -521.67744 0 Loop time of 0.482467 on 1 procs for 417 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 = -521.677344982 -521.677442945 -521.677442945 Force two-norm initial, final = 0.221595 2.27347e-10 Force max component initial, final = 0.179903 1.55276e-10 Final line search alpha, max atom move = 1 1.55276e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39594 | 0.39594 | 0.39594 | 0.0 | 82.07 Neigh | 0.030048 | 0.030048 | 0.030048 | 0.0 | 6.23 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.05 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.04123 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 12239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12239 -521.66172 -521.66172 167.64043 131.44241 118.65533 252.82355 -521.66172 0 12300 -521.66183 -521.66183 3.2815739 3.0693001 3.0958524 3.6795693 -521.66183 0 12400 -521.66183 -521.66183 -0.70185559 -1.3013971 0.29827572 -1.1024454 -521.66183 0 12500 -521.66183 -521.66183 -0.33607286 -0.64330293 -0.51766336 0.15274773 -521.66183 0 12600 -521.66183 -521.66183 1.4828635 2.2008726 0.14508965 2.1026283 -521.66183 0 12700 -521.66183 -521.66183 -0.003548341 -0.05279531 0.05254435 -0.010394063 -521.66183 0 12800 -521.66183 -521.66183 0.00096613307 -0.031886373 0.041502053 -0.0067172812 -521.66183 0 12900 -521.66183 -521.66183 0.0010326387 -0.0022250771 0.0035765756 0.0017464177 -521.66183 0 12939 -521.66183 -521.66183 -0.03208298 -0.0320946 -0.035520622 -0.028633717 -521.66183 0 Loop time of 0.712302 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.661720176 -521.661828082 -521.661828082 Force two-norm initial, final = 0.233379 4.18447e-05 Force max component initial, final = 0.188572 2.64952e-05 Final line search alpha, max atom move = 1 2.64952e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60482 | 0.60482 | 0.60482 | 0.0 | 84.91 Neigh | 0.025328 | 0.025328 | 0.025328 | 0.0 | 3.56 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.09 Other | | 0.06043 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 12939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12939 -521.64599 -521.64599 175.96022 137.28782 127.22758 263.36526 -521.64599 0 13000 -521.64611 -521.64611 -0.25403505 -9.7558076 -12.017249 21.010952 -521.64611 0 13100 -521.64611 -521.64611 1.731629 1.8366682 0.57320302 2.7850159 -521.64611 0 13200 -521.64611 -521.64611 0.022550193 -0.44202982 -0.19246174 0.70214214 -521.64611 0 13300 -521.64611 -521.64611 0.092401944 -0.018221273 0.18228289 0.11314422 -521.64611 0 13400 -521.64611 -521.64611 0.064053768 0.061758525 -0.0029145069 0.13331729 -521.64611 0 13500 -521.64611 -521.64611 0.038638536 0.044330189 0.059438815 0.012146604 -521.64611 0 13600 -521.64611 -521.64611 0.056124237 0.084928684 0.052870673 0.030573353 -521.64611 0 13700 -521.64611 -521.64611 0.001675153 0.0094432841 -0.0020515052 -0.0023663199 -521.64611 0 13800 -521.64611 -521.64611 5.0041839e-07 5.1967856e-07 3.8176233e-07 5.9981429e-07 -521.64611 0 13869 -521.64611 -521.64611 6.2938558e-09 -2.8756133e-09 1.4894489e-08 6.8626913e-09 -521.64611 0 Loop time of 0.986194 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.645992817 -521.646110327 -521.646110327 Force two-norm initial, final = 0.24419 1.35092e-11 Force max component initial, final = 0.196446 1.11106e-11 Final line search alpha, max atom move = 1 1.11106e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84749 | 0.84749 | 0.84749 | 0.0 | 85.94 Neigh | 0.022592 | 0.022592 | 0.022592 | 0.0 | 2.29 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 2.91 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.09 Other | | 0.08629 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 48 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 : 13869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13869 -521.63026 -521.63026 183.4725 142.62092 135.07978 272.7168 -521.63026 0 13900 -521.63038 -521.63038 -33.589838 22.653832 -57.651583 -65.771764 -521.63038 0 14000 -521.63039 -521.63039 0.34393414 0.29616272 0.10333671 0.63230299 -521.63039 0 14100 -521.63039 -521.63039 0.27821067 0.51758864 0.51478035 -0.19773697 -521.63039 0 14200 -521.63039 -521.63039 0.39061834 0.082727288 0.50928823 0.57983951 -521.63039 0 14300 -521.63039 -521.63039 -0.25119468 -0.2505103 -0.25993485 -0.2431389 -521.63039 0 14400 -521.63039 -521.63039 -0.11861039 -0.018126964 -0.20958418 -0.12812003 -521.63039 0 14500 -521.63039 -521.63039 0.0029995511 0.073418585 -0.028056439 -0.036363492 -521.63039 0 14600 -521.63039 -521.63039 0.029480134 0.0010824422 0.078455394 0.0089025655 -521.63039 0 14700 -521.63039 -521.63039 -0.00015223858 -0.00015571943 -0.00017044854 -0.00013054777 -521.63039 0 14715 -521.63039 -521.63039 -3.2761812e-05 -2.983656e-05 -3.3549586e-05 -3.4899291e-05 -521.63039 0 Loop time of 0.907109 on 1 procs for 846 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 = -521.630261935 -521.630388485 -521.630388485 Force two-norm initial, final = 0.253912 4.25434e-08 Force max component initial, final = 0.203433 2.60332e-08 Final line search alpha, max atom move = 1 2.60332e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7778 | 0.7778 | 0.7778 | 0.0 | 85.74 Neigh | 0.022269 | 0.022269 | 0.022269 | 0.0 | 2.45 Comm | 0.026424 | 0.026424 | 0.026424 | 0.0 | 2.91 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.10 Other | | 0.07955 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 14715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14715 -521.61462 -521.61462 189.91913 147.1485 141.98268 280.6262 -521.61462 0 14800 -521.61475 -521.61475 -2.0907802 -2.217989 -2.7096156 -1.344736 -521.61475 0 14900 -521.61476 -521.61476 1.1638968 1.6887214 0.80346029 0.99950883 -521.61476 0 15000 -521.61476 -521.61476 0.26720429 0.29645726 -0.24210353 0.74725914 -521.61476 0 15100 -521.61476 -521.61476 -0.13015581 -0.16559918 -0.12573971 -0.099128544 -521.61476 0 15200 -521.61476 -521.61476 -1.7583749e-05 -1.8718408e-05 -1.5923475e-05 -1.8109364e-05 -521.61476 0 15282 -521.61476 -521.61476 -1.3555106e-08 -2.006534e-08 -1.5870839e-08 -4.7291377e-09 -521.61476 0 Loop time of 0.614073 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 = -521.614620453 -521.614755201 -521.614755201 Force two-norm initial, final = 0.262228 2.14011e-11 Force max component initial, final = 0.209346 1.49695e-11 Final line search alpha, max atom move = 1 1.49695e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5081 | 0.5081 | 0.5081 | 0.0 | 82.74 Neigh | 0.035012 | 0.035012 | 0.035012 | 0.0 | 5.70 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.04 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.05165 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 15282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15282 -521.59915 -521.59915 195.18493 150.71672 147.86706 286.97102 -521.59915 0 15300 -521.59927 -521.59927 82.154958 103.14644 45.536726 97.781708 -521.59927 0 15400 -521.59929 -521.59929 -1.9611016 -1.1458975 -1.190967 -3.5464404 -521.59929 0 15500 -521.5993 -521.5993 0.98665336 0.029310228 1.025517 1.9051329 -521.5993 0 15600 -521.5993 -521.5993 0.64223177 -0.14306005 0.64590026 1.4238551 -521.5993 0 15700 -521.5993 -521.5993 0.2426206 -0.0063169815 0.39109568 0.34308309 -521.5993 0 15800 -521.5993 -521.5993 0.048999639 0.068636403 0.0059575741 0.072404939 -521.5993 0 15900 -521.5993 -521.5993 0.27480992 0.4333624 0.21368229 0.17738509 -521.5993 0 16000 -521.5993 -521.5993 0.008723638 0.015444961 -0.28041601 0.29114196 -521.5993 0 16100 -521.5993 -521.5993 -5.619207e-05 0.00020811826 -0.00024925029 -0.00012744418 -521.5993 0 16200 -521.5993 -521.5993 -1.3579658e-06 -1.010636e-06 -1.3458699e-06 -1.7173914e-06 -521.5993 0 16237 -521.5993 -521.5993 3.3453161e-08 4.4684005e-08 4.9916853e-08 5.7586253e-09 -521.5993 0 Loop time of 0.96523 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.599153873 -521.599295728 -521.599295728 Force two-norm initial, final = 0.268988 5.4495e-11 Force max component initial, final = 0.214093 3.72429e-11 Final line search alpha, max atom move = 1 3.72429e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82832 | 0.82832 | 0.82832 | 0.0 | 85.82 Neigh | 0.024541 | 0.024541 | 0.024541 | 0.0 | 2.54 Comm | 0.028093 | 0.028093 | 0.028093 | 0.0 | 2.91 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08316 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 16237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16237 -521.58394 -521.58394 199.15004 153.16592 152.65861 291.6256 -521.58394 0 16300 -521.58409 -521.58409 2.8096077 2.0682131 2.5987509 3.7618591 -521.58409 0 16400 -521.58409 -521.58409 0.014069155 0.080156214 -0.014233334 -0.023715414 -521.58409 0 16500 -521.58409 -521.58409 -3.4939249e-05 -0.00016583672 -7.1946192e-05 0.00013296516 -521.58409 0 16600 -521.58409 -521.58409 -2.6736372e-08 2.1333086e-07 -2.5191225e-07 -4.1627726e-08 -521.58409 0 16641 -521.58409 -521.58409 5.5319177e-09 1.3306399e-08 -3.9331083e-09 7.2224626e-09 -521.58409 0 Loop time of 0.437443 on 1 procs for 404 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 = -521.583939196 -521.584086807 -521.584086807 Force two-norm initial, final = 0.27404 2.7127e-11 Force max component initial, final = 0.217581 9.9285e-12 Final line search alpha, max atom move = 1 9.9285e-12 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36575 | 0.36575 | 0.36575 | 0.0 | 83.61 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 4.73 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 3.00 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03737 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 16641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16641 -521.56904 -521.56904 201.72379 154.36706 156.30841 294.4959 -521.56904 0 16700 -521.56919 -521.56919 9.0245273 8.6030049 11.079917 7.3906596 -521.56919 0 16800 -521.5692 -521.5692 0.051077852 0.11547166 0.19700102 -0.15923912 -521.5692 0 16900 -521.5692 -521.5692 -0.020537271 -0.25147253 0.073548311 0.1163124 -521.5692 0 17000 -521.5692 -521.5692 -0.31270054 -0.24242983 -0.53459114 -0.16108066 -521.5692 0 17100 -521.5692 -521.5692 0.0037238949 -0.0025383014 0.0047338449 0.0089761412 -521.5692 0 17123 -521.5692 -521.5692 -0.00041303988 -0.00074379442 -0.0012363939 0.00074106869 -521.5692 0 Loop time of 0.511079 on 1 procs for 482 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 = -521.569043962 -521.569195784 -521.569195784 Force two-norm initial, final = 0.27727 1.21224e-06 Force max component initial, final = 0.219739 9.22608e-07 Final line search alpha, max atom move = 1 9.22608e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43268 | 0.43268 | 0.43268 | 0.0 | 84.66 Neigh | 0.018961 | 0.018961 | 0.018961 | 0.0 | 3.71 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 2.95 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.09 Other | | 0.04375 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 17123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17123 -521.55453 -521.55453 202.85195 154.23144 158.79621 295.52819 -521.55453 0 17200 -521.55468 -521.55468 13.579885 19.031151 23.724325 -2.0158214 -521.55468 0 17300 -521.55468 -521.55468 0.041394028 0.067125423 0.049332185 0.0077244768 -521.55468 0 17400 -521.55468 -521.55468 -0.0013508706 -0.0014980155 -0.001061856 -0.0014927404 -521.55468 0 17433 -521.55468 -521.55468 0.0015130368 0.00087335146 0.0015627744 0.0021029846 -521.55468 0 Loop time of 0.341455 on 1 procs for 310 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 = -521.554525654 -521.554679978 -521.554679978 Force two-norm initial, final = 0.278611 2.06333e-06 Force max component initial, final = 0.220525 1.56928e-06 Final line search alpha, max atom move = 1 1.56928e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 81.03 Neigh | 0.025991 | 0.025991 | 0.025991 | 0.0 | 7.61 Comm | 0.010712 | 0.010712 | 0.010712 | 0.0 | 3.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.08 Other | | 0.02769 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 17433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17433 -521.54043 -521.54043 202.52009 152.71348 160.13994 294.70686 -521.54043 0 17500 -521.54058 -521.54058 -11.194298 0.20747275 4.5699598 -38.360328 -521.54058 0 17600 -521.54059 -521.54059 -0.23263109 -0.33218514 -0.21298088 -0.15272723 -521.54059 0 17700 -521.54059 -521.54059 -0.0043959575 0.0083097904 0.0064049029 -0.027902566 -521.54059 0 17800 -521.54059 -521.54059 -0.00051882716 -0.00047908964 -0.00055715961 -0.00052023223 -521.54059 0 17900 -521.54059 -521.54059 4.5449034e-09 3.2770751e-09 3.3480234e-09 7.0096119e-09 -521.54059 0 17918 -521.54059 -521.54059 5.7777014e-09 8.5453029e-09 3.3600356e-09 5.4277656e-09 -521.54059 0 Loop time of 0.518699 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 = -521.540431306 -521.540586331 -521.540586331 Force two-norm initial, final = 0.278044 1.3635e-11 Force max component initial, final = 0.219929 6.37751e-12 Final line search alpha, max atom move = 1 6.37751e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43155 | 0.43155 | 0.43155 | 0.0 | 83.20 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 5.23 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.09 Other | | 0.04379 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 17918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17918 -521.5268 -521.5268 200.7423 149.80386 160.36826 292.05477 -521.5268 0 18000 -521.52695 -521.52695 -3.1673028 -2.3767678 -1.7533801 -5.3717606 -521.52695 0 18100 -521.52695 -521.52695 0.1690623 0.64593074 -0.58437532 0.44563146 -521.52695 0 18200 -521.52695 -521.52695 -0.48758956 -0.25319489 -0.66377309 -0.5458007 -521.52695 0 18300 -521.52695 -521.52695 -0.016393861 -0.55466144 0.21374168 0.29173818 -521.52695 0 18400 -521.52695 -521.52695 -0.063653294 -0.060300079 -0.06576189 -0.064897912 -521.52695 0 18500 -521.52695 -521.52695 4.4546707e-05 0.0063781264 0.0030395225 -0.0092840088 -521.52695 0 18600 -521.52695 -521.52695 0.0024171729 0.0025251005 0.0027222471 0.0020041712 -521.52695 0 18700 -521.52695 -521.52695 -1.123434e-07 -1.0521546e-07 -1.1687493e-07 -1.1493982e-07 -521.52695 0 18740 -521.52695 -521.52695 -4.8017231e-08 6.3744396e-08 -2.6933299e-08 -1.8086279e-07 -521.52695 0 Loop time of 0.867558 on 1 procs for 822 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 = -521.526797458 -521.526951359 -521.526951359 Force two-norm initial, final = 0.275592 1.45495e-10 Force max component initial, final = 0.217967 1.34983e-10 Final line search alpha, max atom move = 1 1.34983e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.737 | 0.737 | 0.737 | 0.0 | 84.95 Neigh | 0.028878 | 0.028878 | 0.028878 | 0.0 | 3.33 Comm | 0.02558 | 0.02558 | 0.02558 | 0.0 | 2.95 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07509 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 18740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18740 -521.51365 -521.51365 197.57838 145.54287 159.54889 287.64337 -521.51365 0 18800 -521.5138 -521.5138 -2.1933117 6.6239164 -14.18746 0.98360828 -521.5138 0 18900 -521.5138 -521.5138 -0.11612666 -0.032893814 -0.69685273 0.38136656 -521.5138 0 19000 -521.5138 -521.5138 -0.22191098 -0.1884668 -0.19035208 -0.28691407 -521.5138 0 19100 -521.5138 -521.5138 0.0017192827 -0.0013914627 0.027529581 -0.02098027 -521.5138 0 19200 -521.5138 -521.5138 0.0011414789 0.0015812526 0.00096272208 0.0008804621 -521.5138 0 19300 -521.5138 -521.5138 -5.5955832e-05 -6.4369855e-05 -1.1283807e-05 -9.2213835e-05 -521.5138 0 19375 -521.5138 -521.5138 -8.584315e-09 -4.3184158e-08 -1.0862284e-08 2.8293497e-08 -521.5138 0 Loop time of 0.680724 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.513650398 -521.513801388 -521.513801388 Force two-norm initial, final = 0.271336 1.10485e-10 Force max component initial, final = 0.214692 3.22343e-11 Final line search alpha, max atom move = 1 3.22343e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57481 | 0.57481 | 0.57481 | 0.0 | 84.44 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 3.82 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05897 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 19375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19375 -521.50101 -521.50101 193.11452 140.00631 157.76343 281.57383 -521.50101 0 19400 -521.50114 -521.50114 -11.978417 -39.501113 -12.645662 16.211524 -521.50114 0 19500 -521.50115 -521.50115 -0.23115564 0.88605841 0.16527229 -1.7447976 -521.50115 0 19600 -521.50115 -521.50115 -0.026722838 -0.046215675 -0.069252985 0.035300145 -521.50115 0 19700 -521.50115 -521.50115 -0.19320496 -0.26051583 -0.2400454 -0.079053656 -521.50115 0 19800 -521.50115 -521.50115 0.0031127741 -0.017285851 0.011595129 0.015029044 -521.50115 0 19900 -521.50115 -521.50115 0.00030628236 0.00036685896 0.00025638375 0.00029560439 -521.50115 0 19938 -521.50115 -521.50115 3.5199479e-06 3.5753461e-06 3.7297173e-06 3.2547805e-06 -521.50115 0 Loop time of 0.661474 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 = -521.501006655 -521.501153051 -521.501153051 Force two-norm initial, final = 0.265391 5.06464e-09 Force max component initial, final = 0.210179 2.78423e-09 Final line search alpha, max atom move = 1 2.78423e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56276 | 0.56276 | 0.56276 | 0.0 | 85.08 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 2.89 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 2.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.05945 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 19938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19938 -521.48887 -521.48887 187.46527 133.30301 155.10905 273.98374 -521.48887 0 20000 -521.48901 -521.48901 -1.8630053 -3.8160063 -1.5539503 -0.21905943 -521.48901 0 20100 -521.48901 -521.48901 0.45120965 1.0786805 0.73273158 -0.45778314 -521.48901 0 20200 -521.48901 -521.48901 0.10353204 -0.037573807 0.17786887 0.17030106 -521.48901 0 20300 -521.48901 -521.48901 0.2154 0.2170317 0.2289973 0.20017101 -521.48901 0 20366 -521.48901 -521.48901 -6.8962078e-06 -0.021515372 0.018335541 0.0031591424 -521.48901 0 Loop time of 0.45628 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 = -521.488873743 -521.489014028 -521.489014028 Force two-norm initial, final = 0.257913 2.76958e-05 Force max component initial, final = 0.204529 1.60625e-05 Final line search alpha, max atom move = 1 1.60625e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38725 | 0.38725 | 0.38725 | 0.0 | 84.87 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.56 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 2.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.0389 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 20366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20366 -521.47725 -521.47725 180.76322 125.54554 151.70892 265.0352 -521.47725 0 20400 -521.47737 -521.47737 -1.4373198 -6.6819971 -0.017832656 2.3878703 -521.47737 0 20500 -521.47738 -521.47738 0.38622736 0.82893813 0.1238215 0.20592246 -521.47738 0 20600 -521.47738 -521.47738 0.013401097 -0.0083420574 0.029740651 0.018804698 -521.47738 0 20700 -521.47738 -521.47738 -0.014333179 -0.029159356 0.0078627746 -0.021702957 -521.47738 0 20800 -521.47738 -521.47738 0.0034447526 0.0049078341 0.0007212023 0.0047052215 -521.47738 0 20900 -521.47738 -521.47738 -5.7616957e-07 -2.122191e-06 2.9638523e-06 -2.5701701e-06 -521.47738 0 21000 -521.47738 -521.47738 2.3527829e-08 -1.2550961e-07 9.2741293e-08 1.033518e-07 -521.47738 0 21064 -521.47738 -521.47738 -1.0524286e-09 1.1973645e-08 -1.1100849e-08 -4.030082e-09 -521.47738 0 Loop time of 0.737793 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.47725108 -521.477383991 -521.477383991 Force two-norm initial, final = 0.249082 1.32765e-11 Force max component initial, final = 0.197865 8.9397e-12 Final line search alpha, max atom move = 1 8.9397e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63396 | 0.63396 | 0.63396 | 0.0 | 85.93 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.40 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 2.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.06378 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 21064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21064 -521.46613 -521.46613 173.16019 116.95575 147.62329 254.90152 -521.46613 0 21100 -521.46625 -521.46625 7.3636211 7.478719 6.6468244 7.9653198 -521.46625 0 21200 -521.46626 -521.46626 0.20982955 0.44667012 -0.1844783 0.36729681 -521.46626 0 21300 -521.46626 -521.46626 -0.00085094569 -0.014821909 0.0066564444 0.0056126279 -521.46626 0 21400 -521.46626 -521.46626 -1.9618137e-05 -6.052916e-05 4.0278773e-05 -3.8604023e-05 -521.46626 0 21500 -521.46626 -521.46626 -2.7124813e-08 -2.9677825e-08 -2.7549844e-08 -2.4146769e-08 -521.46626 0 21532 -521.46626 -521.46626 -2.2402436e-08 7.3238035e-09 -1.0399809e-08 -6.4131303e-08 -521.46626 0 Loop time of 0.536283 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.466131254 -521.466255673 -521.466255673 Force two-norm initial, final = 0.239098 5.62248e-11 Force max component initial, final = 0.190314 4.78819e-11 Final line search alpha, max atom move = 1 4.78819e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44547 | 0.44547 | 0.44547 | 0.0 | 83.07 Neigh | 0.028658 | 0.028658 | 0.028658 | 0.0 | 5.34 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 3.00 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.09 Other | | 0.04549 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 21532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21532 -521.4555 -521.4555 164.81075 107.63492 143.01791 243.77941 -521.4555 0 21600 -521.45561 -521.45561 3.6322027 4.0028634 3.433339 3.4604058 -521.45561 0 21700 -521.45562 -521.45562 0.82592968 1.9540666 -0.057771782 0.58149421 -521.45562 0 21800 -521.45562 -521.45562 0.42156675 0.53005805 0.14653334 0.58810885 -521.45562 0 21900 -521.45562 -521.45562 0.072043183 -0.43767797 0.11229492 0.54151261 -521.45562 0 22000 -521.45562 -521.45562 -0.018354312 -0.02405997 -0.017685532 -0.013317434 -521.45562 0 22100 -521.45562 -521.45562 0.0081663178 -0.0083101793 0.025251819 0.0075573134 -521.45562 0 22200 -521.45562 -521.45562 -0.0001253377 0.0016500158 -0.0055593986 0.0035333697 -521.45562 0 22261 -521.45562 -521.45562 1.7786947e-06 -0.00011990978 9.7337581e-05 2.790828e-05 -521.45562 0 Loop time of 0.750268 on 1 procs for 729 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 = -521.455500853 -521.455616033 -521.455616033 Force two-norm initial, final = 0.228177 2.23671e-07 Force max component initial, final = 0.182023 8.95398e-08 Final line search alpha, max atom move = 1 8.95398e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65008 | 0.65008 | 0.65008 | 0.0 | 86.65 Neigh | 0.01299 | 0.01299 | 0.01299 | 0.0 | 1.73 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 2.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.06506 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 22261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22261 -521.44534 -521.44534 155.87353 97.776491 137.98335 231.86075 -521.44534 0 22300 -521.44544 -521.44544 -20.257435 -11.807882 7.0524754 -56.016897 -521.44544 0 22400 -521.44545 -521.44545 14.030832 12.630707 11.911524 17.550267 -521.44545 0 22500 -521.44545 -521.44545 -0.31163841 -0.24893034 -0.28936956 -0.39661534 -521.44545 0 22600 -521.44545 -521.44545 -0.27048313 -0.42945713 -0.25201428 -0.12997799 -521.44545 0 22700 -521.44545 -521.44545 0.18332385 0.22036532 0.059583186 0.27002305 -521.44545 0 22800 -521.44545 -521.44545 -0.023516495 0.0080441537 -0.058168588 -0.02042505 -521.44545 0 22900 -521.44545 -521.44545 -0.089015971 -0.1031083 -0.062376537 -0.10156307 -521.44545 0 23000 -521.44545 -521.44545 0.00051841098 -0.00030735243 -0.00012238848 0.0019849738 -521.44545 0 23100 -521.44545 -521.44545 1.3012274e-05 1.1732712e-05 1.2025595e-05 1.5278516e-05 -521.44545 0 23171 -521.44545 -521.44545 -2.2343617e-08 -2.6174664e-08 -2.9031858e-08 -1.1824328e-08 -521.44545 0 Loop time of 0.950725 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.445342011 -521.445447446 -521.445447446 Force two-norm initial, final = 0.216534 3.38747e-11 Force max component initial, final = 0.173136 2.16801e-11 Final line search alpha, max atom move = 1 2.16801e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81784 | 0.81784 | 0.81784 | 0.0 | 86.02 Neigh | 0.022639 | 0.022639 | 0.022639 | 0.0 | 2.38 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 2.88 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.08173 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 23171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23171 -521.43563 -521.43563 146.50512 87.553492 132.62428 219.3376 -521.43563 0 23200 -521.43571 -521.43571 1.8348832 -66.883937 27.016004 45.372582 -521.43571 0 23300 -521.43573 -521.43573 0.095821323 -0.4786587 0.16669814 0.59942452 -521.43573 0 23400 -521.43573 -521.43573 0.43404717 0.74078922 0.2741189 0.2872334 -521.43573 0 23500 -521.43573 -521.43573 0.059076975 0.052014889 0.061965764 0.063250271 -521.43573 0 23600 -521.43573 -521.43573 -0.0032062283 -0.028611683 -0.0028499164 0.021842914 -521.43573 0 23700 -521.43573 -521.43573 -0.0039332571 -0.055411027 0.031104911 0.012506345 -521.43573 0 23702 -521.43573 -521.43573 -0.007711584 0.031929104 -0.012247844 -0.042816012 -521.43573 0 Loop time of 0.563918 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 = -521.435633413 -521.435728863 -521.435728863 Force two-norm initial, final = 0.204384 5.41384e-05 Force max component initial, final = 0.163796 3.19742e-05 Final line search alpha, max atom move = 1 3.19742e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 85.37 Neigh | 0.017423 | 0.017423 | 0.017423 | 0.0 | 3.09 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.90 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.09 Other | | 0.04812 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 23702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23702 -521.42635 -521.42635 136.84524 77.162622 127.0219 206.35121 -521.42635 0 23800 -521.42644 -521.42644 -4.0897974 12.057331 -5.8465124 -18.480211 -521.42644 0 23900 -521.42644 -521.42644 -0.010976502 -0.18751591 0.23445907 -0.079872665 -521.42644 0 23931 -521.42644 -521.42644 -0.037596168 -0.063461025 0.012877474 -0.062204953 -521.42644 0 Loop time of 0.262002 on 1 procs for 229 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 = -521.426351548 -521.426436916 -521.426436916 Force two-norm initial, final = 0.191907 0.000101105 Force max component initial, final = 0.154108 4.73975e-05 Final line search alpha, max atom move = 1 4.73975e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.212 | 0.212 | 0.212 | 0.0 | 80.91 Neigh | 0.020128 | 0.020128 | 0.020128 | 0.0 | 7.68 Comm | 0.0080924 | 0.0080924 | 0.0080924 | 0.0 | 3.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.09 Other | | 0.02152 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 23931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23931 -521.41747 -521.41747 127.01595 66.59976 121.30988 193.1382 -521.41747 0 24000 -521.41754 -521.41754 -6.4203937 -9.0063556 0.98547626 -11.240302 -521.41754 0 24100 -521.41755 -521.41755 4.6651384 2.3952374 1.3393806 10.260797 -521.41755 0 24200 -521.41755 -521.41755 0.72835468 0.56226686 0.81582029 0.80697688 -521.41755 0 24300 -521.41755 -521.41755 -0.0025101462 0.0038104832 -0.01202915 0.00068822814 -521.41755 0 24400 -521.41755 -521.41755 0.0064734269 0.0093370729 0.0044966188 0.0055865891 -521.41755 0 24457 -521.41755 -521.41755 0.00064375899 0.005103009 -0.0016940331 -0.001477699 -521.41755 0 Loop time of 0.554104 on 1 procs for 526 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 = -521.417471195 -521.417546914 -521.417546914 Force two-norm initial, final = 0.179318 4.21923e-06 Force max component initial, final = 0.144249 3.81154e-06 Final line search alpha, max atom move = 1 3.81154e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4769 | 0.4769 | 0.4769 | 0.0 | 86.07 Neigh | 0.012383 | 0.012383 | 0.012383 | 0.0 | 2.23 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 2.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.04823 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 24457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24457 -521.40897 -521.40897 117.23417 56.300183 115.4877 179.91463 -521.40897 0 24500 -521.40903 -521.40903 -0.52936167 -0.90740873 -1.3587704 0.67809417 -521.40903 0 24600 -521.40903 -521.40903 -0.22574036 0.9310359 -1.7538619 0.14560495 -521.40903 0 24700 -521.40903 -521.40903 -0.023749868 0.11739324 -0.053534588 -0.13510825 -521.40903 0 24800 -521.40903 -521.40903 -0.00016213659 0.00020509522 -0.00070429497 1.2789981e-05 -521.40903 0 24900 -521.40903 -521.40903 -1.3213642e-06 -1.1416147e-06 -1.0492483e-06 -1.7732295e-06 -521.40903 0 24930 -521.40903 -521.40903 -3.6315116e-08 -6.1607905e-08 -1.7052848e-08 -3.0284594e-08 -521.40903 0 Loop time of 0.506164 on 1 procs for 473 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 = -521.408967391 -521.409033713 -521.409033713 Force two-norm initial, final = 0.166857 5.75915e-11 Force max component initial, final = 0.134381 4.60187e-11 Final line search alpha, max atom move = 1 4.60187e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4309 | 0.4309 | 0.4309 | 0.0 | 85.13 Neigh | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.32 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 2.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.04316 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 24930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24930 -521.40081 -521.40081 107.50409 46.155669 109.67536 166.68125 -521.40081 0 25000 -521.40087 -521.40087 0.94778851 0.043865051 0.83767116 1.9618293 -521.40087 0 25100 -521.40087 -521.40087 0.33623118 0.46197688 0.53635696 0.01035969 -521.40087 0 25200 -521.40087 -521.40087 -1.7878531e-05 7.2603907e-05 -0.00024793871 0.00012169921 -521.40087 0 25300 -521.40087 -521.40087 9.5599487e-07 6.0743876e-07 8.6475761e-07 1.3957882e-06 -521.40087 0 25400 -521.40087 -521.40087 2.9785461e-08 1.3847507e-08 -1.1182185e-08 8.6691063e-08 -521.40087 0 25417 -521.40087 -521.40087 -8.5362527e-09 -2.0731032e-08 7.5070942e-10 -5.6284349e-09 -521.40087 0 Loop time of 0.531365 on 1 procs for 487 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 = -521.400814997 -521.400872471 -521.400872471 Force two-norm initial, final = 0.154571 1.68974e-11 Force max component initial, final = 0.124503 1.54861e-11 Final line search alpha, max atom move = 1 1.54861e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45062 | 0.45062 | 0.45062 | 0.0 | 84.80 Neigh | 0.019219 | 0.019219 | 0.019219 | 0.0 | 3.62 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.0454 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 25417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25417 -521.39299 -521.39299 97.965564 36.362646 103.91089 153.62316 -521.39299 0 25500 -521.39304 -521.39304 -1.8915924 -2.1197161 -1.3168729 -2.238188 -521.39304 0 25600 -521.39304 -521.39304 1.9988321 2.8166567 2.9626276 0.21721207 -521.39304 0 25700 -521.39304 -521.39304 0.31305842 0.25831522 0.049664572 0.63119548 -521.39304 0 25800 -521.39304 -521.39304 -0.44816132 -0.44786958 -0.60739852 -0.28921587 -521.39304 0 25900 -521.39304 -521.39304 0.0052010617 -0.066086983 -0.0075401475 0.089230316 -521.39304 0 26000 -521.39304 -521.39304 0.10093338 0.030352121 0.19051071 0.0819373 -521.39304 0 26100 -521.39304 -521.39304 -0.044065152 -0.10430212 -0.0069717964 -0.020921542 -521.39304 0 26200 -521.39304 -521.39304 0.028482483 0.023145784 0.03036354 0.031938126 -521.39304 0 26300 -521.39304 -521.39304 -2.1383248e-06 8.1460693e-06 -4.6485001e-06 -9.9125438e-06 -521.39304 0 26400 -521.39304 -521.39304 6.8475365e-09 -9.6640007e-08 8.7408585e-08 2.9774031e-08 -521.39304 0 26464 -521.39304 -521.39304 6.8621837e-10 -4.3270795e-09 8.1292966e-09 -1.7435619e-09 -521.39304 0 Loop time of 1.11594 on 1 procs for 1047 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 = -521.392990007 -521.393039263 -521.393039263 Force two-norm initial, final = 0.142644 7.64918e-12 Force max component initial, final = 0.114755 6.07271e-12 Final line search alpha, max atom move = 1 6.07271e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96825 | 0.96825 | 0.96825 | 0.0 | 86.77 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 1.57 Comm | 0.03176 | 0.03176 | 0.03176 | 0.0 | 2.85 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.10 Other | | 0.09712 | | | 8.70 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: 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 = 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 : 26464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26464 -521.38547 -521.38547 88.709227 27.022545 98.246477 140.85866 -521.38547 0 26500 -521.38551 -521.38551 -12.387634 -9.4811477 -4.9289685 -22.752784 -521.38551 0 26600 -521.38551 -521.38551 -1.9839715 -1.5234121 -2.2856195 -2.1428829 -521.38551 0 26700 -521.38551 -521.38551 -0.0025058717 0.001552507 -0.042037468 0.032967346 -521.38551 0 26800 -521.38551 -521.38551 1.9250287e-07 3.1936249e-07 -6.5497807e-08 3.2364392e-07 -521.38551 0 26877 -521.38551 -521.38551 6.5311312e-09 6.10727e-09 1.260863e-08 8.7749385e-10 -521.38551 0 Loop time of 0.448273 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.385469838 -521.385511575 -521.385511575 Force two-norm initial, final = 0.131202 2.07574e-11 Force max component initial, final = 0.105225 9.41923e-12 Final line search alpha, max atom move = 1 9.41923e-12 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38045 | 0.38045 | 0.38045 | 0.0 | 84.87 Neigh | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.55 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.09 Other | | 0.03822 | | | 8.53 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: 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 = 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 : 26877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26877 -521.37823 -521.37823 79.812704 18.228147 92.722501 128.48746 -521.37823 0 26900 -521.37826 -521.37826 5.1984145 -1.4275669 9.5911198 7.4316907 -521.37826 0 27000 -521.37827 -521.37827 -0.47757076 -0.70890608 -0.56644759 -0.15735862 -521.37827 0 27100 -521.37827 -521.37827 -0.58150198 -0.75750738 -0.096484363 -0.8905142 -521.37827 0 27200 -521.37827 -521.37827 -0.34465363 0.090319763 -0.53607574 -0.58820492 -521.37827 0 27300 -521.37827 -521.37827 -0.0012440355 0.013949594 -0.11754239 0.099860685 -521.37827 0 27400 -521.37827 -521.37827 -2.0341748e-05 0.0010642406 -0.00018925923 -0.0009360066 -521.37827 0 27500 -521.37827 -521.37827 1.3266669e-05 1.667536e-05 1.135271e-05 1.1771937e-05 -521.37827 0 27600 -521.37827 -521.37827 5.2495495e-08 -2.9036598e-07 -2.009271e-06 2.4571235e-06 -521.37827 0 27700 -521.37827 -521.37827 -4.0596013e-08 -3.7383625e-08 -2.1905721e-08 -6.2498694e-08 -521.37827 0 27709 -521.37827 -521.37827 1.9095215e-08 4.004926e-09 2.5554566e-08 2.7726154e-08 -521.37827 0 Loop time of 0.848972 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.378233738 -521.378268695 -521.378268695 Force two-norm initial, final = 0.12035 3.39288e-11 Force max component initial, final = 0.0959875 2.0713e-11 Final line search alpha, max atom move = 1 2.0713e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73936 | 0.73936 | 0.73936 | 0.0 | 87.09 Neigh | 0.011702 | 0.011702 | 0.011702 | 0.0 | 1.38 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 2.83 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.0729 | | | 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: 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 : 27709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27709 -521.37126 -521.37126 71.345791 10.063422 87.375854 116.5981 -521.37126 0 27800 -521.37129 -521.37129 -0.3314765 -0.24654947 -0.12896409 -0.61891594 -521.37129 0 27900 -521.37129 -521.37129 -0.0012460878 0.014411125 -0.0046703676 -0.013479021 -521.37129 0 28000 -521.37129 -521.37129 -8.0472325e-06 -8.4996e-06 -7.2608396e-06 -8.3812578e-06 -521.37129 0 28089 -521.37129 -521.37129 4.0657526e-08 5.7037129e-08 1.0370473e-07 -3.8769279e-08 -521.37129 0 Loop time of 0.416972 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 = -521.371263073 -521.371292001 -521.371292001 Force two-norm initial, final = 0.110177 9.41219e-11 Force max component initial, final = 0.0871088 7.74778e-11 Final line search alpha, max atom move = 1 7.74778e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35465 | 0.35465 | 0.35465 | 0.0 | 85.05 Neigh | 0.013905 | 0.013905 | 0.013905 | 0.0 | 3.33 Comm | 0.012159 | 0.012159 | 0.012159 | 0.0 | 2.92 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03579 | | | 8.58 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: 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 = 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 : 28089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28089 -521.36454 -521.36454 63.373531 2.6065161 82.239625 105.27445 -521.36454 0 28100 -521.36456 -521.36456 -53.465323 -26.233964 -41.703804 -92.458202 -521.36456 0 28200 -521.36457 -521.36457 1.1520133 1.6919858 1.1038145 0.66023958 -521.36457 0 28300 -521.36457 -521.36457 -3.4383483e-05 -0.00026762734 -0.00055441422 0.00071889112 -521.36457 0 28400 -521.36457 -521.36457 -1.5900531e-07 -2.6445744e-06 4.5777078e-07 1.7097877e-06 -521.36457 0 28489 -521.36457 -521.36457 -7.5230377e-10 3.486344e-10 1.2201081e-08 -1.4806626e-08 -521.36457 0 Loop time of 0.414056 on 1 procs for 400 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 = -521.364541536 -521.364565176 -521.364565176 Force two-norm initial, final = 0.100758 1.74326e-11 Force max component initial, final = 0.0786517 1.10622e-11 Final line search alpha, max atom move = 1 1.10622e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35314 | 0.35314 | 0.35314 | 0.0 | 85.29 Neigh | 0.013155 | 0.013155 | 0.013155 | 0.0 | 3.18 Comm | 0.012104 | 0.012104 | 0.012104 | 0.0 | 2.92 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03508 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 28489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28489 -521.35806 -521.35806 55.953336 -4.0720807 77.343197 94.588893 -521.35806 0 28500 -521.35807 -521.35807 -48.146891 -17.824629 -40.798433 -85.817611 -521.35807 0 28600 -521.35807 -521.35807 -2.6783874 -3.9457341 -2.2114216 -1.8780065 -521.35807 0 28700 -521.35807 -521.35807 -2.6266717 -1.6751496 -2.5819121 -3.6229534 -521.35807 0 28800 -521.35807 -521.35807 -1.7431181 -1.5236654 -2.507457 -1.198232 -521.35807 0 28900 -521.35807 -521.35807 -1.2597916 -2.5280768 -1.4900753 0.23877719 -521.35807 0 29000 -521.35807 -521.35807 -0.038129536 -0.038350994 -0.041850916 -0.034186697 -521.35807 0 29100 -521.35807 -521.35807 -0.034535544 -0.11600946 -0.039456249 0.051859081 -521.35807 0 29200 -521.35807 -521.35807 -0.00049308845 0.00095705471 -0.001450255 -0.00098606502 -521.35807 0 29300 -521.35807 -521.35807 1.1072273e-08 3.9101452e-08 1.2076726e-08 -1.796136e-08 -521.35807 0 29358 -521.35807 -521.35807 2.6044069e-08 4.8896033e-08 2.9268725e-08 -3.2551247e-11 -521.35807 0 Loop time of 0.898541 on 1 procs for 869 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 = -521.358055283 -521.358074351 -521.358074351 Force two-norm initial, final = 0.0921427 4.53536e-11 Force max component initial, final = 0.0706706 3.65335e-11 Final line search alpha, max atom move = 1 3.65335e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78185 | 0.78185 | 0.78185 | 0.0 | 87.01 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 1.42 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 2.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.10 Other | | 0.07733 | | | 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: 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 = 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 : 29358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29358 -521.35179 -521.35179 49.137769 -9.9072389 72.713531 84.607015 -521.35179 0 29400 -521.35181 -521.35181 -13.537251 -12.813503 -14.80187 -12.996381 -521.35181 0 29500 -521.35181 -521.35181 0.04929281 0.040269553 -0.058852444 0.16646132 -521.35181 0 29600 -521.35181 -521.35181 0.0073166917 -0.015712504 0.024645011 0.013017568 -521.35181 0 29700 -521.35181 -521.35181 -0.016214103 -0.028096735 -0.014994098 -0.0055514751 -521.35181 0 29800 -521.35181 -521.35181 -7.4635096e-07 -1.9694219e-05 1.4067815e-06 1.6048385e-05 -521.35181 0 29830 -521.35181 -521.35181 1.4214292e-07 9.6141714e-08 -2.8277979e-08 3.5856502e-07 -521.35181 0 Loop time of 0.505465 on 1 procs for 472 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 = -521.351793031 -521.351808205 -521.351808205 Force two-norm initial, final = 0.0843593 3.24158e-10 Force max component initial, final = 0.0632145 2.67903e-10 Final line search alpha, max atom move = 1 2.67903e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43745 | 0.43745 | 0.43745 | 0.0 | 86.54 Neigh | 0.0089273 | 0.0089273 | 0.0089273 | 0.0 | 1.77 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 2.85 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.09 Other | | 0.04412 | | | 8.73 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: 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29830 -521.34575 -521.34575 42.979179 -14.83561 68.376768 75.39638 -521.34575 0 29900 -521.34576 -521.34576 5.5405008 8.7242834 2.912904 4.9843148 -521.34576 0 30000 -521.34576 -521.34576 0.48640353 -0.12524346 -0.23304763 1.8175017 -521.34576 0 30100 -521.34576 -521.34576 0.42510676 -0.021812507 0.62316553 0.67396726 -521.34576 0 30200 -521.34576 -521.34576 0.15999902 0.064298794 0.19820898 0.2174893 -521.34576 0 30300 -521.34576 -521.34576 -0.025436565 -0.0080724562 -0.060123924 -0.0081133156 -521.34576 0 30400 -521.34576 -521.34576 -0.035005935 0.017968182 -0.062109712 -0.060876275 -521.34576 0 30500 -521.34576 -521.34576 0.041357634 0.033609142 0.051789662 0.038674098 -521.34576 0 30600 -521.34576 -521.34576 2.0211758e-06 1.0667199e-05 1.3184224e-06 -5.9220938e-06 -521.34576 0 30700 -521.34576 -521.34576 -6.681987e-09 -5.9042972e-08 -2.0393662e-07 2.4293363e-07 -521.34576 0 30744 -521.34576 -521.34576 4.2849426e-08 4.7040924e-08 -4.4781767e-08 1.2628912e-07 -521.34576 0 Loop time of 0.958059 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.345746112 -521.34575802 -521.34575802 Force two-norm initial, final = 0.0774139 1.11849e-10 Force max component initial, final = 0.0563341 9.43597e-11 Final line search alpha, max atom move = 1 9.43597e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83821 | 0.83821 | 0.83821 | 0.0 | 87.49 Neigh | 0.0081599 | 0.0081599 | 0.0081599 | 0.0 | 0.85 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 2.81 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.08369 | | | 8.74 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: 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 = 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 : 30744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30744 -521.33991 -521.33991 37.475191 -18.870275 64.301952 66.993897 -521.33991 0 30800 -521.33992 -521.33992 0.75099565 0.15027757 1.2305562 0.8721532 -521.33992 0 30900 -521.33992 -521.33992 -0.20535802 -0.16111607 -0.2834054 -0.17155258 -521.33992 0 31000 -521.33992 -521.33992 -0.072641629 0.12765982 -0.12117708 -0.22440763 -521.33992 0 31100 -521.33992 -521.33992 -0.0010892769 -0.013084599 0.0069673269 0.002849441 -521.33992 0 31200 -521.33992 -521.33992 0.00043371873 0.00034591109 0.00065969165 0.00029555345 -521.33992 0 31300 -521.33992 -521.33992 4.322589e-06 3.4988968e-05 5.0331156e-06 -2.7054317e-05 -521.33992 0 31400 -521.33992 -521.33992 -2.6163435e-08 -5.4157541e-08 -1.8533962e-08 -5.7988014e-09 -521.33992 0 31475 -521.33992 -521.33992 -1.4423284e-08 -1.5509928e-08 -1.958614e-09 -2.5801311e-08 -521.33992 0 Loop time of 0.746098 on 1 procs for 731 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 = -521.339908436 -521.33991765 -521.33991765 Force two-norm initial, final = 0.0712519 2.41773e-11 Force max component initial, final = 0.0500571 1.92784e-11 Final line search alpha, max atom move = 1 1.92784e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6569 | 0.6569 | 0.6569 | 0.0 | 88.05 Neigh | 0.003063 | 0.003063 | 0.003063 | 0.0 | 0.41 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 2.77 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 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: 4533 ave 4533 max 4533 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 = 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 : 31475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31475 -521.33428 -521.33428 32.585048 -22.084221 60.415618 59.423747 -521.33428 0 31500 -521.33428 -521.33428 -5.389718 -9.3527995 -12.516973 5.7006187 -521.33428 0 31600 -521.33428 -521.33428 0.74362263 0.20504793 2.1235233 -0.097703308 -521.33428 0 31700 -521.33428 -521.33428 1.4534512 2.3649749 0.45160275 1.5437761 -521.33428 0 31800 -521.33428 -521.33428 0.38734469 -0.066387425 0.75656154 0.47185994 -521.33428 0 31900 -521.33428 -521.33428 -0.013992036 -0.050643305 0.0050676985 0.0035994976 -521.33428 0 32000 -521.33428 -521.33428 6.9261741e-05 8.068797e-05 4.242046e-05 8.4676794e-05 -521.33428 0 32100 -521.33428 -521.33428 1.4663428e-09 -1.8737905e-07 1.5184896e-07 3.9929123e-08 -521.33428 0 32173 -521.33428 -521.33428 1.6748208e-07 1.3549787e-07 1.6791442e-07 1.9903395e-07 -521.33428 0 Loop time of 0.734981 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.334276182 -521.334283208 -521.334283208 Force two-norm initial, final = 0.0657856 2.20172e-10 Force max component initial, final = 0.0451427 1.48718e-10 Final line search alpha, max atom move = 1 1.48718e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 87.57 Neigh | 0.0053217 | 0.0053217 | 0.0053217 | 0.0 | 0.72 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06447 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 32173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32173 -521.32885 -521.32885 28.313091 -24.470325 56.716417 52.693181 -521.32885 0 32200 -521.32885 -521.32885 -3.0269656 -4.1612623 -4.6788817 -0.24075298 -521.32885 0 32300 -521.32885 -521.32885 -0.85837756 -0.80147674 -0.059949695 -1.7137062 -521.32885 0 32400 -521.32885 -521.32885 -0.15705214 -0.15551901 -0.20848562 -0.1071518 -521.32885 0 32500 -521.32885 -521.32885 -0.2352177 -0.29160632 -0.51041549 0.096368693 -521.32885 0 32585 -521.32885 -521.32885 3.5540814e-05 -0.0016609696 0.00067050076 0.0010970913 -521.32885 0 Loop time of 0.432306 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.328847595 -521.328852882 -521.328852882 Force two-norm initial, final = 0.0609341 3.07087e-06 Force max component initial, final = 0.0423794 1.24114e-06 Final line search alpha, max atom move = 1 1.24114e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37928 | 0.37928 | 0.37928 | 0.0 | 87.73 Neigh | 0.0022418 | 0.0022418 | 0.0022418 | 0.0 | 0.52 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 2.79 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03822 | | | 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: 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 : 32585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32585 -521.32362 -521.32362 24.55541 -26.145822 53.141992 46.670059 -521.32362 0 32600 -521.32363 -521.32363 -0.41633019 0.97773394 -0.69359519 -1.5331293 -521.32363 0 32700 -521.32363 -521.32363 -0.46267799 -0.60579206 -0.40457638 -0.37766554 -521.32363 0 32800 -521.32363 -521.32363 -0.50816165 -0.049287524 -0.52537226 -0.94982516 -521.32363 0 32900 -521.32363 -521.32363 -0.18712402 -0.3612227 -0.14963203 -0.050517317 -521.32363 0 33000 -521.32363 -521.32363 -0.0035233073 -0.027306949 -0.0041089353 0.020845963 -521.32363 0 33100 -521.32363 -521.32363 0.00029658853 0.00033582971 0.00014146771 0.00041246816 -521.32363 0 33200 -521.32363 -521.32363 -6.7429397e-08 -4.0843221e-07 8.5108472e-07 -6.4494069e-07 -521.32363 0 33252 -521.32363 -521.32363 1.4242479e-08 1.8558397e-08 1.6128656e-08 8.0403842e-09 -521.32363 0 Loop time of 0.698664 on 1 procs for 667 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 = -521.323622685 -521.323626608 -521.323626608 Force two-norm initial, final = 0.056541 2.17577e-11 Force max component initial, final = 0.0397091 1.38677e-11 Final line search alpha, max atom move = 1 1.38677e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61376 | 0.61376 | 0.61376 | 0.0 | 87.85 Neigh | 0.0030305 | 0.0030305 | 0.0030305 | 0.0 | 0.43 Comm | 0.019575 | 0.019575 | 0.019575 | 0.0 | 2.80 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.06148 | | | 8.80 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: 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 = 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 : 33252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33252 -521.3186 -521.3186 21.220931 -27.242422 49.587083 41.318132 -521.3186 0 33300 -521.31861 -521.31861 -0.94961324 -1.43912 -1.1336029 -0.2761168 -521.31861 0 33400 -521.31861 -521.31861 0.20832799 0.21953177 0.22665063 0.17880157 -521.31861 0 33500 -521.31861 -521.31861 0.09072464 0.18884118 -0.041174238 0.12450698 -521.31861 0 33600 -521.31861 -521.31861 0.13470921 0.21306523 -0.024231927 0.21529432 -521.31861 0 33700 -521.31861 -521.31861 6.4017942e-05 0.00014170983 6.2331806e-05 -1.1987809e-05 -521.31861 0 33800 -521.31861 -521.31861 -3.6894792e-07 -5.2729464e-07 -3.5558746e-07 -2.2396166e-07 -521.31861 0 33843 -521.31861 -521.31861 6.069433e-09 -2.1484486e-09 1.781153e-08 2.5452172e-09 -521.31861 0 Loop time of 0.607806 on 1 procs for 591 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 = -521.318602668 -521.318605549 -521.318605549 Force two-norm initial, final = 0.0524956 2.56726e-11 Force max component initial, final = 0.0370532 1.33093e-11 Final line search alpha, max atom move = 1 1.33093e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53556 | 0.53556 | 0.53556 | 0.0 | 88.11 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.18 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 2.79 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05353 | | | 8.81 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: 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 = 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 : 33843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33843 -521.31379 -521.31379 18.299009 -27.794366 46.028632 36.66276 -521.31379 0 33900 -521.31379 -521.31379 -0.019835352 0.039087683 -0.18110778 0.08251404 -521.31379 0 34000 -521.31379 -521.31379 0.00035096208 -0.0059053195 0.0029538106 0.0040043952 -521.31379 0 34100 -521.31379 -521.31379 1.2637224e-07 2.9352993e-07 -2.5896392e-07 3.4455072e-07 -521.31379 0 34175 -521.31379 -521.31379 8.8891107e-09 1.1137736e-08 1.4424814e-08 1.1047817e-09 -521.31379 0 Loop time of 0.336482 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.313789696 -521.313791815 -521.313791815 Force two-norm initial, final = 0.0487428 1.52802e-11 Force max component initial, final = 0.0343945 1.07788e-11 Final line search alpha, max atom move = 1 1.07788e-11 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2959 | 0.2959 | 0.2959 | 0.0 | 87.94 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.51 Comm | 0.009306 | 0.009306 | 0.009306 | 0.0 | 2.77 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.11 Other | | 0.02914 | | | 8.66 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: 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 : 34175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34175 -521.30919 -521.30919 15.733456 -27.896089 42.390169 32.706288 -521.30919 0 34200 -521.30919 -521.30919 -1.1658356 0.41888895 -1.5378457 -2.3785499 -521.30919 0 34300 -521.30919 -521.30919 0.29575552 0.2672319 0.2709876 0.34904705 -521.30919 0 34400 -521.30919 -521.30919 1.14172e-06 -7.981181e-06 -2.450754e-06 1.3857095e-05 -521.30919 0 34500 -521.30919 -521.30919 -1.332856e-06 -1.0322626e-06 -1.540064e-06 -1.4262414e-06 -521.30919 0 34565 -521.30919 -521.30919 -1.2866244e-08 3.5671022e-08 2.4201254e-08 -9.8471007e-08 -521.30919 0 Loop time of 0.40417 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.309187015 -521.309188615 -521.309188615 Force two-norm initial, final = 0.0452152 8.53988e-11 Force max component initial, final = 0.031676 7.35821e-11 Final line search alpha, max atom move = 1 7.35821e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35703 | 0.35703 | 0.35703 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 2.74 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.10 Other | | 0.03557 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34565 -521.3048 -521.3048 13.516887 -27.56765 38.654795 29.463517 -521.3048 0 34600 -521.3048 -521.3048 -0.82465942 -0.13524228 -0.27439108 -2.0643449 -521.3048 0 34700 -521.3048 -521.3048 0.0003542351 0.017965854 -0.02024037 0.0033372211 -521.3048 0 34800 -521.3048 -521.3048 -7.2631059e-05 -6.7447205e-05 -7.1559872e-05 -7.8886099e-05 -521.3048 0 34887 -521.3048 -521.3048 1.0752657e-07 -3.9809521e-08 2.1515789e-07 1.4723136e-07 -521.3048 0 Loop time of 0.354263 on 1 procs for 322 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 = -521.304799201 -521.304800489 -521.304800489 Force two-norm initial, final = 0.0418703 1.98073e-10 Force max component initial, final = 0.0288849 1.60777e-10 Final line search alpha, max atom move = 1 1.60777e-10 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31193 | 0.31193 | 0.31193 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098848 | 0.0098848 | 0.0098848 | 0.0 | 2.79 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.10 Other | | 0.03203 | | | 9.04 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: 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 : 34887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34887 -521.30063 -521.30063 11.662961 -26.795502 34.834086 26.950298 -521.30063 0 34900 -521.30063 -521.30063 0.27430942 0.25894895 0.084258317 0.47972099 -521.30063 0 35000 -521.30063 -521.30063 0.10164498 0.16276703 0.19123136 -0.049063435 -521.30063 0 35100 -521.30063 -521.30063 -0.002516455 0.0084055868 -0.022164197 0.0062092449 -521.30063 0 35108 -521.30063 -521.30063 0.00043062892 0.013457801 -0.025021125 0.012855211 -521.30063 0 Loop time of 0.242808 on 1 procs for 221 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 = -521.30063217 -521.300633323 -521.300633323 Force two-norm initial, final = 0.0386807 2.45262e-05 Force max component initial, final = 0.02603 1.86971e-05 Final line search alpha, max atom move = 1 1.86971e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21386 | 0.21386 | 0.21386 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 2.78 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.09 Other | | 0.02192 | | | 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: 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 : 35108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35108 -521.29669 -521.29669 10.03819 -25.738743 30.799985 25.053328 -521.29669 0 35200 -521.29669 -521.29669 0.068698623 -0.12917964 0.18785766 0.14741785 -521.29669 0 35300 -521.29669 -521.29669 0.055588779 0.062924822 -0.0069100812 0.1107516 -521.29669 0 35400 -521.29669 -521.29669 0.071216589 0.086854108 0.055646575 0.071149083 -521.29669 0 35500 -521.29669 -521.29669 -0.00039747478 0.0060801699 0.0033411935 -0.010613788 -521.29669 0 35600 -521.29669 -521.29669 -2.19719e-06 -1.9602128e-06 -2.3553243e-06 -2.2760328e-06 -521.29669 0 35700 -521.29669 -521.29669 -2.2336128e-08 4.0952839e-08 -8.3557926e-08 -2.4403296e-08 -521.29669 0 35715 -521.29669 -521.29669 8.1769744e-08 5.7631201e-08 8.3063159e-08 1.0461487e-07 -521.29669 0 Loop time of 0.623558 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.296693161 -521.296694323 -521.296694323 Force two-norm initial, final = 0.0355877 1.11832e-10 Force max component initial, final = 0.0230156 7.81743e-11 Final line search alpha, max atom move = 1 7.81743e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 2.74 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.05469 | | | 8.77 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35715 -521.29299 -521.29299 8.5209097 -24.586389 26.548327 23.600791 -521.29299 0 35800 -521.29299 -521.29299 0.08408087 0.10795512 0.14659285 -0.0023053602 -521.29299 0 35900 -521.29299 -521.29299 0.0099035209 0.028275182 0.0082701677 -0.0068347869 -521.29299 0 36000 -521.29299 -521.29299 0.020926139 0.027809114 0.015894738 0.019074566 -521.29299 0 36100 -521.29299 -521.29299 -0.00011089624 0.00072043904 0.00071662646 -0.0017697542 -521.29299 0 36200 -521.29299 -521.29299 -1.3840095e-07 1.637336e-07 -1.2943964e-07 -4.4949682e-07 -521.29299 0 36203 -521.29299 -521.29299 -3.2672921e-07 -4.6939755e-09 -6.7510685e-07 -3.003868e-07 -521.29299 0 Loop time of 0.506414 on 1 procs for 488 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 = -521.29299064 -521.292991925 -521.292991925 Force two-norm initial, final = 0.0326235 5.53643e-10 Force max component initial, final = 0.0198386 5.0448e-10 Final line search alpha, max atom move = 1 5.0448e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 88.04 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.22 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 2.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.11 Other | | 0.04482 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36203 -521.28953 -521.28953 7.112887 -23.298567 22.020963 22.616265 -521.28953 0 36300 -521.28954 -521.28954 -0.047302177 -0.32031212 0.67827031 -0.49986473 -521.28954 0 36400 -521.28954 -521.28954 -0.0044124366 -0.23543146 0.18170786 0.040486293 -521.28954 0 36500 -521.28954 -521.28954 -0.00074391186 -0.017755153 -0.0051612916 0.020684709 -521.28954 0 36527 -521.28954 -521.28954 0.062734584 0.1171568 0.04948323 0.021563723 -521.28954 0 Loop time of 0.331553 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.289534154 -521.289535675 -521.289535675 Force two-norm initial, final = 0.029816 9.80984e-05 Force max component initial, final = 0.0174102 8.75483e-05 Final line search alpha, max atom move = 1 8.75483e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29111 | 0.29111 | 0.29111 | 0.0 | 87.80 Neigh | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.60 Comm | 0.0091512 | 0.0091512 | 0.0091512 | 0.0 | 2.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.10 Other | | 0.02891 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36527 -521.28633 -521.28633 5.8797239 -21.771328 17.314364 22.096136 -521.28633 0 36600 -521.28634 -521.28634 -0.24700295 0.091409202 -0.36350837 -0.46890967 -521.28634 0 36700 -521.28634 -521.28634 -0.0048458974 -0.0083348908 0.0020747564 -0.0082775579 -521.28634 0 36707 -521.28634 -521.28634 0.0032145782 0.0073548254 0.00025381464 0.0020350944 -521.28634 0 Loop time of 0.192498 on 1 procs for 180 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 = -521.286334289 -521.286336144 -521.286336144 Force two-norm initial, final = 0.0272579 1.69425e-05 Force max component initial, final = 0.0165117 5.49607e-06 Final line search alpha, max atom move = 1 5.49607e-06 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16918 | 0.16918 | 0.16918 | 0.0 | 87.89 Neigh | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.46 Comm | 0.0053828 | 0.0053828 | 0.0053828 | 0.0 | 2.80 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.11 Other | | 0.01679 | | | 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36707 -521.2834 -521.2834 4.632536 -20.356287 12.301404 21.952491 -521.2834 0 36800 -521.2834 -521.2834 0.0097105567 -0.23747678 0.14047788 0.12613056 -521.2834 0 36900 -521.2834 -521.2834 -7.6453621e-06 -8.4766703e-06 -6.8811867e-06 -7.5782294e-06 -521.2834 0 36939 -521.2834 -521.2834 1.4190039e-05 1.6000651e-05 1.1516161e-05 1.5053304e-05 -521.2834 0 Loop time of 0.248321 on 1 procs for 232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.283402536 -521.283404812 -521.283404812 Force two-norm initial, final = 0.0251668 1.85414e-08 Force max component initial, final = 0.0164044 1.19569e-08 Final line search alpha, max atom move = 1 1.19569e-08 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21761 | 0.21761 | 0.21761 | 0.0 | 87.63 Neigh | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.55 Comm | 0.0069256 | 0.0069256 | 0.0069256 | 0.0 | 2.79 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.09 Other | | 0.02215 | | | 8.92 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36939 -521.28075 -521.28075 3.5392269 -18.742751 7.1515784 22.208853 -521.28075 0 37000 -521.28075 -521.28075 -0.37723815 -0.15720705 -0.52403852 -0.45046889 -521.28075 0 37100 -521.28075 -521.28075 -0.07652148 -0.30676299 0.021688463 0.055510087 -521.28075 0 37200 -521.28075 -521.28075 -0.082419462 -0.19977427 -0.12303306 0.075548945 -521.28075 0 37300 -521.28075 -521.28075 -0.055368679 -0.063384857 -0.032306079 -0.070415099 -521.28075 0 37400 -521.28075 -521.28075 -0.0012575037 0.00040802451 -0.00072131068 -0.0034592249 -521.28075 0 37500 -521.28075 -521.28075 -8.7202377e-07 3.4683481e-05 -5.6566863e-05 1.9267311e-05 -521.28075 0 37600 -521.28075 -521.28075 8.106186e-07 1.3299402e-06 -6.9393799e-07 1.7958536e-06 -521.28075 0 37700 -521.28075 -521.28075 -4.9847492e-07 -4.0968342e-07 -6.2844894e-07 -4.5729238e-07 -521.28075 0 37706 -521.28075 -521.28075 -2.9372246e-07 -3.0842987e-07 -2.8952536e-07 -2.8321214e-07 -521.28075 0 Loop time of 0.767891 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.280751153 -521.280753926 -521.280753926 Force two-norm initial, final = 0.0236591 3.83442e-10 Force max component initial, final = 0.0165959 2.30481e-10 Final line search alpha, max atom move = 1 2.30481e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67735 | 0.67735 | 0.67735 | 0.0 | 88.21 Neigh | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.22 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 2.79 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06655 | | | 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: 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 : 37706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37706 -521.27839 -521.27839 2.5308942 -17.05042 1.8387194 22.804383 -521.27839 0 37800 -521.2784 -521.2784 0.82841694 0.90786107 0.88099252 0.69639723 -521.2784 0 37900 -521.2784 -521.2784 0.003358529 -0.008799511 0.00035322399 0.018521874 -521.2784 0 38000 -521.2784 -521.2784 0.0060663465 0.0059396931 0.0074708415 0.0047885049 -521.2784 0 38055 -521.2784 -521.2784 -0.00023415935 -0.00035347325 -0.00022622667 -0.00012277813 -521.2784 0 Loop time of 0.337818 on 1 procs for 349 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 = -521.278392988 -521.278396328 -521.278396328 Force two-norm initial, final = 0.0229489 3.97235e-07 Force max component initial, final = 0.0170409 2.6414e-07 Final line search alpha, max atom move = 1 2.6414e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29748 | 0.29748 | 0.29748 | 0.0 | 88.06 Neigh | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.50 Comm | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 2.76 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.02896 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 38055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38055 -521.27634 -521.27634 1.5822899 -15.320098 -3.614457 23.681425 -521.27634 0 38100 -521.27635 -521.27635 -0.17043225 -0.23567463 -0.52227986 0.24665776 -521.27635 0 38200 -521.27635 -521.27635 -0.098062763 -0.073000703 -0.063743152 -0.15744444 -521.27635 0 38300 -521.27635 -521.27635 -0.037859457 -0.044383061 -0.11056148 0.041366172 -521.27635 0 38400 -521.27635 -521.27635 -0.12035387 -0.14114855 -0.19110991 -0.028803144 -521.27635 0 38500 -521.27635 -521.27635 -7.5029356e-05 0.00079680295 -0.00060500922 -0.0004168818 -521.27635 0 38600 -521.27635 -521.27635 -6.6836562e-08 -7.7011687e-07 1.4465871e-07 4.2494848e-07 -521.27635 0 38700 -521.27635 -521.27635 1.1656252e-08 -1.1652056e-07 1.4938796e-08 1.3655052e-07 -521.27635 0 38770 -521.27635 -521.27635 -2.3569618e-08 2.0166349e-09 -5.2092941e-08 -2.0632548e-08 -521.27635 0 Loop time of 0.724775 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.276341287 -521.276345255 -521.276345255 Force two-norm initial, final = 0.0231733 4.28805e-11 Force max component initial, final = 0.0176963 3.89272e-11 Final line search alpha, max atom move = 1 3.89272e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 88.10 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.30 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 2.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.06316 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 38770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38770 -521.27461 -521.27461 0.66959645 -13.590177 -9.18095 24.779917 -521.27461 0 38800 -521.27461 -521.27461 0.017995304 0.052315576 -0.15047918 0.15214952 -521.27461 0 38900 -521.27461 -521.27461 0.18894699 0.2430455 0.12665918 0.1971363 -521.27461 0 39000 -521.27461 -521.27461 0.094415555 0.071719667 0.10306138 0.10846562 -521.27461 0 39100 -521.27461 -521.27461 0.093091558 0.11847183 0.0030910863 0.15771175 -521.27461 0 39200 -521.27461 -521.27461 -0.025700776 -0.039684387 -0.0080861844 -0.029331757 -521.27461 0 39300 -521.27461 -521.27461 -5.3907474e-05 -0.00010016356 -5.2081246e-05 -9.477613e-06 -521.27461 0 39400 -521.27461 -521.27461 -6.6598222e-09 6.025e-10 -7.293916e-09 -1.3288051e-08 -521.27461 0 39425 -521.27461 -521.27461 -7.865021e-10 -1.4034607e-08 1.5470863e-08 -3.7957623e-09 -521.27461 0 Loop time of 0.672821 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.274609456 -521.274614103 -521.274614103 Force two-norm initial, final = 0.0243505 2.04411e-11 Force max component initial, final = 0.0185171 1.15608e-11 Final line search alpha, max atom move = 1 1.15608e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.593 | 0.593 | 0.593 | 0.0 | 88.14 Neigh | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.19 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 2.79 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.05898 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 39425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39425 -521.27321 -521.27321 -0.23745017 -11.907178 -14.833725 26.028553 -521.27321 0 39500 -521.27322 -521.27322 0.073014515 0.093208144 0.072108509 0.053726893 -521.27322 0 39599 -521.27322 -521.27322 -0.00030829653 -0.00096697585 -0.0004615484 0.00050363465 -521.27322 0 Loop time of 0.182225 on 1 procs for 174 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.273210801 -521.273216174 -521.273216174 Force two-norm initial, final = 0.0263708 5.55411e-06 Force max component initial, final = 0.0194501 1.12198e-06 Final line search alpha, max atom move = 1 1.12198e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16047 | 0.16047 | 0.16047 | 0.0 | 88.06 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.46 Comm | 0.0050232 | 0.0050232 | 0.0050232 | 0.0 | 2.76 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.10 Other | | 0.0157 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 : 39599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39599 -521.27216 -521.27216 -1.1695408 -10.320885 -20.542612 27.354875 -521.27216 0 39600 -521.27216 -521.27216 5.6533979 6.9522788 8.3911205 1.6167945 -521.27216 0 39700 -521.27216 -521.27216 -0.04351476 -0.047363203 -0.0357186 -0.047462475 -521.27216 0 39800 -521.27216 -521.27216 0.00076407367 0.00077757524 0.00084595183 0.00066869393 -521.27216 0 39900 -521.27216 -521.27216 -1.0974977e-05 -1.1949764e-05 -9.2911325e-06 -1.1684034e-05 -521.27216 0 39998 -521.27216 -521.27216 2.5282672e-08 1.5743443e-08 4.923257e-08 1.0872003e-08 -521.27216 0 Loop time of 0.430116 on 1 procs for 399 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 = -521.272158247 -521.272164383 -521.272164383 Force two-norm initial, final = 0.0290505 4.02298e-11 Force max component initial, final = 0.0204412 3.67896e-11 Final line search alpha, max atom move = 1 3.67896e-11 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37531 | 0.37531 | 0.37531 | 0.0 | 87.26 Neigh | 0.0043671 | 0.0043671 | 0.0043671 | 0.0 | 1.02 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.09 Other | | 0.03783 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39998 -521.27146 -521.27146 -2.1571699 -8.8789404 -26.272214 28.679645 -521.27146 0 40000 -521.27146 -521.27146 -12.125701 -11.1492 -7.8696224 -17.358282 -521.27146 0 40100 -521.27147 -521.27147 0.58891075 0.72803333 0.32041804 0.71828087 -521.27147 0 40200 -521.27147 -521.27147 -5.1298721e-07 -9.3501351e-06 3.2288304e-05 -2.447713e-05 -521.27147 0 40300 -521.27147 -521.27147 -3.2125589e-07 -3.3194935e-07 3.2161109e-07 -9.5342941e-07 -521.27147 0 40400 -521.27147 -521.27147 -3.0173194e-08 -3.3222103e-08 -2.7748765e-08 -2.9548713e-08 -521.27147 0 40441 -521.27147 -521.27147 -4.0253688e-09 -4.2067748e-09 -4.7913861e-09 -3.0779455e-09 -521.27147 0 Loop time of 0.464569 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 = -521.271464011 -521.27147095 -521.27147095 Force two-norm initial, final = 0.0321914 5.8402e-12 Force max component initial, final = 0.021431 3.58041e-12 Final line search alpha, max atom move = 1 3.58041e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40676 | 0.40676 | 0.40676 | 0.0 | 87.56 Neigh | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 0.79 Comm | 0.01305 | 0.01305 | 0.01305 | 0.0 | 2.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.04054 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40441 -521.27114 -521.27114 -3.2302116 -7.634161 -31.986544 29.93007 -521.27114 0 40500 -521.27115 -521.27115 -0.05162706 0.03186033 -0.23645324 0.049711731 -521.27115 0 40600 -521.27115 -521.27115 -0.17025625 0.20411082 -0.52338278 -0.1914968 -521.27115 0 40700 -521.27115 -521.27115 -0.24491397 -0.41525939 -0.35860468 0.039122158 -521.27115 0 40800 -521.27115 -521.27115 -0.021999169 -0.068028453 -0.0069136074 0.0089445547 -521.27115 0 40900 -521.27115 -521.27115 0.006146725 0.0049535608 0.006602632 0.0068839823 -521.27115 0 40954 -521.27115 -521.27115 -5.2820877e-06 1.8196235e-05 -2.1664445e-05 -1.2378053e-05 -521.27115 0 Loop time of 0.538004 on 1 procs for 513 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 = -521.271139308 -521.271147077 -521.271147077 Force two-norm initial, final = 0.0356185 2.52948e-08 Force max component initial, final = 0.023902 1.61889e-08 Final line search alpha, max atom move = 1 1.61889e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47136 | 0.47136 | 0.47136 | 0.0 | 87.61 Neigh | 0.0038824 | 0.0038824 | 0.0038824 | 0.0 | 0.72 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.04682 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40954 -521.27119 -521.27119 -4.4140563 -6.632746 -37.642612 31.03319 -521.27119 0 41000 -521.2712 -521.2712 0.02759595 0.26166517 -1.2669975 1.0881202 -521.2712 0 41100 -521.2712 -521.2712 0.27589558 0.55600643 -0.014671601 0.2863519 -521.2712 0 41200 -521.2712 -521.2712 0.19590992 0.42055734 0.14552885 0.021643581 -521.2712 0 41300 -521.2712 -521.2712 0.011224256 0.027769746 0.0091909062 -0.0032878847 -521.2712 0 41400 -521.2712 -521.2712 -0.0070179174 -0.014524208 -0.010527672 0.0039981284 -521.2712 0 41500 -521.2712 -521.2712 -0.0011062515 -0.00098549294 -0.0011660324 -0.0011672291 -521.2712 0 41600 -521.2712 -521.2712 -4.2627647e-06 5.0436282e-06 2.8584227e-06 -2.0690345e-05 -521.2712 0 41700 -521.2712 -521.2712 9.498176e-09 1.8442166e-07 -1.2987186e-07 -2.605527e-08 -521.2712 0 41786 -521.2712 -521.2712 -3.9759177e-09 -1.0860979e-08 3.3258119e-09 -4.3925857e-09 -521.2712 0 Loop time of 0.910796 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271193971 -521.271202596 -521.271202596 Force two-norm initial, final = 0.0391868 1.34867e-11 Force max component initial, final = 0.0281284 8.11582e-12 Final line search alpha, max atom move = 1 8.11582e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79933 | 0.79933 | 0.79933 | 0.0 | 87.76 Neigh | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 0.38 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 2.80 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.08154 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 41786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41786 -521.27164 -521.27164 -5.7299206 -5.9161577 -43.194925 31.921321 -521.27164 0 41800 -521.27165 -521.27165 1.8609989 1.7166551 1.5013663 2.3649754 -521.27165 0 41900 -521.27165 -521.27165 -0.06559264 -0.11801365 -0.0063529712 -0.072411301 -521.27165 0 42000 -521.27165 -521.27165 -0.051807348 -0.064700788 -0.023820397 -0.066900861 -521.27165 0 42100 -521.27165 -521.27165 -0.21795392 -0.1644966 -0.13396251 -0.35540264 -521.27165 0 42200 -521.27165 -521.27165 -0.061281368 -0.057905916 -0.014162895 -0.11177529 -521.27165 0 42300 -521.27165 -521.27165 2.1370542e-08 -3.1999841e-06 -5.0710289e-05 5.3974385e-05 -521.27165 0 42400 -521.27165 -521.27165 1.1208137e-08 -1.0051824e-08 1.0761965e-09 4.260004e-08 -521.27165 0 42462 -521.27165 -521.27165 -1.4902049e-08 -2.6563478e-08 -1.1542085e-08 -6.6005832e-09 -521.27165 0 Loop time of 0.706546 on 1 procs for 676 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 = -521.271636122 -521.271645626 -521.271645626 Force two-norm initial, final = 0.0427799 3.00302e-11 Force max component initial, final = 0.0322771 1.98493e-11 Final line search alpha, max atom move = 1 1.98493e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62106 | 0.62106 | 0.62106 | 0.0 | 87.90 Neigh | 0.0034523 | 0.0034523 | 0.0034523 | 0.0 | 0.49 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 2.77 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.10 Other | | 0.06167 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 42462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42462 -521.27247 -521.27247 -7.1925506 -5.5186307 -48.592954 32.533932 -521.27247 0 42500 -521.27248 -521.27248 -0.27173347 -0.29919454 -0.25777098 -0.2582349 -521.27248 0 42600 -521.27248 -521.27248 0.041854177 0.026141212 0.024154808 0.075266512 -521.27248 0 42700 -521.27248 -521.27248 0.0015869874 0.0017612045 0.0032174486 -0.00021769094 -521.27248 0 42800 -521.27248 -521.27248 -8.3501347e-05 -0.00013003265 -0.0003853246 0.0002648532 -521.27248 0 42900 -521.27248 -521.27248 2.4979167e-06 2.3663087e-06 2.6625165e-06 2.4649249e-06 -521.27248 0 43000 -521.27248 -521.27248 3.1376072e-08 1.7280533e-08 2.521007e-08 5.1637613e-08 -521.27248 0 43027 -521.27248 -521.27248 -7.4803245e-09 6.4767969e-09 -1.1538656e-08 -1.7379115e-08 -521.27248 0 Loop time of 0.610511 on 1 procs for 565 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 = -521.272471811 -521.272482214 -521.272482214 Force two-norm initial, final = 0.0463043 1.66667e-11 Force max component initial, final = 0.0363106 1.29861e-11 Final line search alpha, max atom move = 1 1.29861e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53342 | 0.53342 | 0.53342 | 0.0 | 87.37 Neigh | 0.0052464 | 0.0052464 | 0.0052464 | 0.0 | 0.86 Comm | 0.017106 | 0.017106 | 0.017106 | 0.0 | 2.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.09 Other | | 0.05403 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 43027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43027 -521.2737 -521.2737 -8.8056955 -5.4627514 -53.780702 32.826367 -521.2737 0 43100 -521.27372 -521.27372 -0.27160374 -0.37090808 -0.16292967 -0.28097346 -521.27372 0 43200 -521.27372 -521.27372 -0.0013914478 -0.00061277741 -0.0035368153 -2.4750825e-05 -521.27372 0 43300 -521.27372 -521.27372 0.00060662435 0.0010361732 0.0006180092 0.00016569067 -521.27372 0 43400 -521.27372 -521.27372 5.0949612e-07 4.7059817e-06 -2.7179326e-06 -4.5956066e-07 -521.27372 0 43482 -521.27372 -521.27372 -1.6994353e-07 -2.1108957e-07 8.4858266e-08 -3.835993e-07 -521.27372 0 Loop time of 0.471052 on 1 procs for 455 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 = -521.273704666 -521.273715981 -521.273715981 Force two-norm initial, final = 0.0496859 3.36421e-10 Force max component initial, final = 0.0401868 2.86633e-10 Final line search alpha, max atom move = 1 2.86633e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41463 | 0.41463 | 0.41463 | 0.0 | 88.02 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.28 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 2.80 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.04134 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 43482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43482 -521.27534 -521.27534 -10.568868 -5.7637897 -58.701009 32.758196 -521.27534 0 43500 -521.27535 -521.27535 8.5585944 10.322859 6.7423941 8.6105304 -521.27535 0 43600 -521.27535 -521.27535 -0.0027386941 -0.039659275 0.047895996 -0.016452803 -521.27535 0 43700 -521.27535 -521.27535 -0.0018195038 -0.00082627724 -0.0016529569 -0.0029792772 -521.27535 0 43800 -521.27535 -521.27535 -6.5080023e-05 0.00017238593 -0.00034494059 -2.2685419e-05 -521.27535 0 43900 -521.27535 -521.27535 4.0369672e-06 -3.7709613e-06 7.5560853e-06 8.3257777e-06 -521.27535 0 43932 -521.27535 -521.27535 -1.0837839e-06 -7.3559399e-07 -9.2907042e-07 -1.5866872e-06 -521.27535 0 Loop time of 0.491888 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.275335545 -521.275347781 -521.275347781 Force two-norm initial, final = 0.0528637 1.48068e-09 Force max component initial, final = 0.043863 1.18559e-09 Final line search alpha, max atom move = 1 1.18559e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 87.70 Neigh | 0.0025668 | 0.0025668 | 0.0025668 | 0.0 | 0.52 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 2.78 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04359 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43932 -521.27736 -521.27736 -12.467579 -6.4214548 -63.291144 32.309862 -521.27736 0 44000 -521.27738 -521.27738 -0.015054322 -0.020899602 0.10175206 -0.12601542 -521.27738 0 44100 -521.27738 -521.27738 -0.00023994175 -0.00018401572 -0.00024600264 -0.00028980689 -521.27738 0 44148 -521.27738 -521.27738 -3.2867227e-06 -4.51868e-06 -1.7500371e-06 -3.5914511e-06 -521.27738 0 Loop time of 0.230748 on 1 procs for 216 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 = -521.277362205 -521.277375364 -521.277375364 Force two-norm initial, final = 0.0557886 7.85848e-09 Force max component initial, final = 0.0472925 3.37643e-09 Final line search alpha, max atom move = 1 3.37643e-09 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20128 | 0.20128 | 0.20128 | 0.0 | 87.23 Neigh | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 1.34 Comm | 0.0063906 | 0.0063906 | 0.0063906 | 0.0 | 2.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.10 Other | | 0.01971 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44148 -521.27978 -521.27978 -14.48039 -7.4248619 -67.487772 31.471464 -521.27978 0 44200 -521.27979 -521.27979 0.0032114944 0.00018761156 -0.00032195975 0.0097688314 -521.27979 0 44300 -521.27979 -521.27979 -3.6165585e-05 -4.0418382e-05 -1.9924484e-05 -4.815389e-05 -521.27979 0 44400 -521.27979 -521.27979 1.0202468e-08 2.4878641e-07 5.9878004e-08 -2.7805701e-07 -521.27979 0 44469 -521.27979 -521.27979 1.2432776e-08 1.4455949e-08 1.0334323e-08 1.2508056e-08 -521.27979 0 Loop time of 0.328251 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.279778988 -521.27979306 -521.27979306 Force two-norm initial, final = 0.0584201 1.83694e-11 Force max component initial, final = 0.0504279 1.08016e-11 Final line search alpha, max atom move = 1 1.08016e-11 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2886 | 0.2886 | 0.2886 | 0.0 | 87.92 Neigh | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.52 Comm | 0.0091479 | 0.0091479 | 0.0091479 | 0.0 | 2.79 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.09 Other | | 0.02845 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 44469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44469 -521.28258 -521.28258 -16.575815 -8.750872 -71.224642 30.248069 -521.28258 0 44500 -521.28259 -521.28259 0.93120566 0.62835867 1.4199821 0.74527617 -521.28259 0 44600 -521.28259 -521.28259 -0.0010531186 0.023901583 -0.03518781 0.0081268707 -521.28259 0 44700 -521.28259 -521.28259 -5.751533e-05 -5.8748925e-05 -4.9949118e-05 -6.3847946e-05 -521.28259 0 44800 -521.28259 -521.28259 -3.9595222e-07 -4.1312383e-07 -3.9073585e-07 -3.8399697e-07 -521.28259 0 44890 -521.28259 -521.28259 -6.7919086e-09 -7.9170085e-09 -3.9505705e-09 -8.5081467e-09 -521.28259 0 Loop time of 0.431236 on 1 procs for 421 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 = -521.282576527 -521.282591486 -521.282591486 Force two-norm initial, final = 0.0607229 9.45083e-12 Force max component initial, final = 0.0532196 6.35721e-12 Final line search alpha, max atom move = 1 6.35721e-12 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37843 | 0.37843 | 0.37843 | 0.0 | 87.75 Neigh | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.79 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 2.80 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.09 Other | | 0.03683 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 44890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44890 -521.28574 -521.28574 -18.71647 -10.368305 -74.439067 28.657961 -521.28574 0 44900 -521.28576 -521.28576 -2.6949759 -0.69868673 -0.27112832 -7.1151126 -521.28576 0 45000 -521.28576 -521.28576 -0.23180293 -0.23972634 -0.45382505 -0.0018573949 -521.28576 0 45100 -521.28576 -521.28576 3.7898589e-05 -0.0011489937 -0.0017082775 0.002970967 -521.28576 0 45187 -521.28576 -521.28576 1.7953702e-05 1.5572564e-05 1.5694044e-05 2.2594498e-05 -521.28576 0 Loop time of 0.300818 on 1 procs for 297 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 = -521.285741482 -521.285757284 -521.285757284 Force two-norm initial, final = 0.062669 2.45913e-08 Force max component initial, final = 0.0556208 1.68822e-08 Final line search alpha, max atom move = 1 1.68822e-08 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26089 | 0.26089 | 0.26089 | 0.0 | 86.73 Neigh | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 1.95 Comm | 0.0084307 | 0.0084307 | 0.0084307 | 0.0 | 2.80 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.11 Other | | 0.02526 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 45187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45187 -521.28926 -521.28926 -20.857388 -12.234947 -77.0706 26.733382 -521.28926 0 45200 -521.28927 -521.28927 3.5787967 12.787269 24.718886 -26.769764 -521.28927 0 45300 -521.28927 -521.28927 -0.0050078391 0.062577475 0.1083905 -0.18599149 -521.28927 0 45400 -521.28927 -521.28927 0.012908733 0.067097731 0.034300921 -0.062672452 -521.28927 0 45500 -521.28927 -521.28927 0.099747805 0.08122351 0.12531706 0.092702847 -521.28927 0 45600 -521.28927 -521.28927 0.00025455466 -0.00089384041 0.00083373214 0.00082377225 -521.28927 0 45700 -521.28927 -521.28927 2.7216975e-05 1.6996359e-05 4.5273069e-05 1.9381499e-05 -521.28927 0 45769 -521.28927 -521.28927 -1.9584101e-08 -6.8079715e-09 -4.7718419e-08 -4.2259113e-09 -521.28927 0 Loop time of 0.604977 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.289256313 -521.289272892 -521.289272892 Force two-norm initial, final = 0.0642342 5.86368e-11 Force max component initial, final = 0.0575864 3.5655e-11 Final line search alpha, max atom move = 1 3.5655e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 86.83 Neigh | 0.010438 | 0.010438 | 0.010438 | 0.0 | 1.73 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 2.80 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.10 Other | | 0.05156 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45769 -521.2931 -521.2931 -22.949942 -14.301077 -79.063094 24.514345 -521.2931 0 45800 -521.29312 -521.29312 3.5305279 4.018499 3.3525494 3.2205352 -521.29312 0 45900 -521.29312 -521.29312 0.15076655 0.033405468 0.27209574 0.14679843 -521.29312 0 46000 -521.29312 -521.29312 0.09143951 0.16654997 0.18877594 -0.081007382 -521.29312 0 46100 -521.29312 -521.29312 0.011493964 0.042901582 -0.012802501 0.0043828113 -521.29312 0 46200 -521.29312 -521.29312 3.01331e-06 0.00010025574 -9.9481009e-05 8.2651949e-06 -521.29312 0 46300 -521.29312 -521.29312 2.5313912e-07 5.2959522e-07 3.7693215e-07 -1.4711001e-07 -521.29312 0 46338 -521.29312 -521.29312 -2.3906758e-09 7.423405e-09 1.8339597e-09 -1.6429392e-08 -521.29312 0 Loop time of 0.61527 on 1 procs for 569 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 = -521.2930991 -521.293116364 -521.293116364 Force two-norm initial, final = 0.0653966 1.8186e-11 Force max component initial, final = 0.0590744 1.22754e-11 Final line search alpha, max atom move = 1 1.22754e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 87.15 Neigh | 0.0068421 | 0.0068421 | 0.0068421 | 0.0 | 1.11 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.83 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05414 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 46338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46338 -521.29724 -521.29724 -24.943355 -16.515492 -80.368383 22.053811 -521.29724 0 46400 -521.29726 -521.29726 0.60477928 1.6595028 0.052437222 0.1023978 -521.29726 0 46500 -521.29726 -521.29726 0.21280987 -0.06951656 0.34554045 0.36240572 -521.29726 0 46600 -521.29726 -521.29726 0.51431376 -0.15620633 1.1188437 0.58030392 -521.29726 0 46700 -521.29726 -521.29726 -0.011445858 -0.25263167 -0.0035694738 0.22186357 -521.29726 0 46776 -521.29726 -521.29726 0.036627395 0.054856002 -0.011161735 0.066187919 -521.29726 0 Loop time of 0.448952 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.297243423 -521.297261251 -521.297261251 Force two-norm initial, final = 0.0661393 9.90403e-05 Force max component initial, final = 0.0600488 4.94524e-05 Final line search alpha, max atom move = 1 4.94524e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 86.89 Neigh | 0.0073063 | 0.0073063 | 0.0073063 | 0.0 | 1.63 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 2.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.03846 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 46776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46776 -521.30166 -521.30166 -26.747466 -18.763668 -80.957137 19.478406 -521.30166 0 46800 -521.30168 -521.30168 1.3824191 6.8440878 -10.651668 7.9548379 -521.30168 0 46900 -521.30168 -521.30168 -0.3255404 1.1093347 -0.56828614 -1.5176698 -521.30168 0 47000 -521.30168 -521.30168 -0.051384558 0.20186745 -0.40902367 0.053002547 -521.30168 0 47100 -521.30168 -521.30168 -0.060082473 -0.28511162 0.3193155 -0.2144513 -521.30168 0 47200 -521.30168 -521.30168 4.2158038e-05 -0.0001409865 0.00030296209 -3.5501477e-05 -521.30168 0 47300 -521.30168 -521.30168 -9.2973911e-08 6.8482938e-07 -1.2302278e-06 2.6647665e-07 -521.30168 0 47369 -521.30168 -521.30168 -3.0732408e-09 -4.2419129e-09 -2.0736794e-09 -2.9041301e-09 -521.30168 0 Loop time of 0.636835 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.30165832 -521.301676549 -521.301676549 Force two-norm initial, final = 0.0664577 8.12265e-12 Force max component initial, final = 0.0604878 3.16934e-12 Final line search alpha, max atom move = 1 3.16934e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55657 | 0.55657 | 0.55657 | 0.0 | 87.40 Neigh | 0.00685 | 0.00685 | 0.00685 | 0.0 | 1.08 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 2.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.10 Other | | 0.05489 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 47369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47369 -521.30631 -521.30631 -28.430618 -21.162192 -80.776804 16.647142 -521.30631 0 47400 -521.30633 -521.30633 -2.2777964 1.3422964 -4.5844716 -3.5912139 -521.30633 0 47500 -521.30633 -521.30633 -0.251391 -0.071081098 -0.47763019 -0.20546173 -521.30633 0 47600 -521.30633 -521.30633 -0.052551262 -0.16902589 -0.13436851 0.14574061 -521.30633 0 47700 -521.30633 -521.30633 -0.13222486 -0.17066099 -0.15902494 -0.066988644 -521.30633 0 47800 -521.30633 -521.30633 6.0036993e-05 -0.00037840025 0.00047781719 8.0694035e-05 -521.30633 0 47900 -521.30633 -521.30633 1.2232444e-07 5.6540759e-07 8.5452773e-07 -1.052962e-06 -521.30633 0 47979 -521.30633 -521.30633 -6.6410456e-09 1.414198e-08 -9.7525135e-09 -2.4312604e-08 -521.30633 0 Loop time of 0.639112 on 1 procs for 610 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 = -521.30630821 -521.306326709 -521.306326709 Force two-norm initial, final = 0.0663178 2.29655e-11 Force max component initial, final = 0.0603522 1.81647e-11 Final line search alpha, max atom move = 1 1.81647e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55722 | 0.55722 | 0.55722 | 0.0 | 87.19 Neigh | 0.0081713 | 0.0081713 | 0.0081713 | 0.0 | 1.28 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.09 Other | | 0.05504 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 : 47979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47979 -521.31115 -521.31115 -29.831943 -23.485341 -79.842385 13.831896 -521.31115 0 48000 -521.31117 -521.31117 -5.2744445 -5.0902153 -6.1316948 -4.6014235 -521.31117 0 48100 -521.31117 -521.31117 0.39679954 0.59920578 0.51807015 0.073122675 -521.31117 0 48200 -521.31117 -521.31117 -0.11277473 -0.0012230102 -0.10366991 -0.23343127 -521.31117 0 48300 -521.31117 -521.31117 -0.014374569 -0.0064575212 -4.1491761e-05 -0.036624693 -521.31117 0 48321 -521.31117 -521.31117 0.00080243106 -0.0041235624 0.018800357 -0.012269501 -521.31117 0 Loop time of 0.358455 on 1 procs for 342 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 = -521.31115321 -521.311171763 -521.311171763 Force two-norm initial, final = 0.065744 3.28343e-05 Force max component initial, final = 0.0596531 1.40465e-05 Final line search alpha, max atom move = 1 1.40465e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31215 | 0.31215 | 0.31215 | 0.0 | 87.08 Neigh | 0.0052533 | 0.0052533 | 0.0052533 | 0.0 | 1.47 Comm | 0.010069 | 0.010069 | 0.010069 | 0.0 | 2.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.10 Other | | 0.03056 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48321 -521.31615 -521.31615 -30.949586 -25.739507 -78.128686 11.019434 -521.31615 0 48400 -521.31617 -521.31617 0.22793463 0.21123344 0.20320237 0.26936807 -521.31617 0 48500 -521.31617 -521.31617 -0.0034757357 -0.0039330835 -0.0040440371 -0.0024500866 -521.31617 0 48600 -521.31617 -521.31617 -3.2166637e-06 1.7312354e-05 -1.1160604e-05 -1.5801741e-05 -521.31617 0 48700 -521.31617 -521.31617 4.2523602e-07 1.6323175e-06 8.3619963e-07 -1.1928091e-06 -521.31617 0 48703 -521.31617 -521.31617 -2.3564174e-08 3.1800621e-08 -1.6420416e-07 6.171102e-08 -521.31617 0 Loop time of 0.393077 on 1 procs for 382 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 = -521.316149119 -521.316167528 -521.316167528 Force two-norm initial, final = 0.0647189 1.70901e-10 Force max component initial, final = 0.0583718 1.22681e-10 Final line search alpha, max atom move = 1 1.22681e-10 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34184 | 0.34184 | 0.34184 | 0.0 | 86.96 Neigh | 0.0063248 | 0.0063248 | 0.0063248 | 0.0 | 1.61 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.80 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03346 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 : 48703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48703 -521.32125 -521.32125 -31.751406 -27.859582 -75.711864 8.3172284 -521.32125 0 48800 -521.32127 -521.32127 0.74488259 0.51859672 -0.68579899 2.40185 -521.32127 0 48900 -521.32127 -521.32127 0.3673816 -0.36585949 1.0947193 0.37328496 -521.32127 0 49000 -521.32127 -521.32127 0.54261486 0.12405663 1.1763561 0.32743187 -521.32127 0 49100 -521.32127 -521.32127 0.017969484 0.018400689 0.018436484 0.017071279 -521.32127 0 49200 -521.32127 -521.32127 -1.2285819e-06 6.322783e-08 -6.5467685e-06 2.7977951e-06 -521.32127 0 49300 -521.32127 -521.32127 1.1495381e-07 -1.0311333e-07 1.4978764e-07 2.9818713e-07 -521.32127 0 49308 -521.32127 -521.32127 7.119152e-08 8.892071e-08 1.0147849e-07 2.3175364e-08 -521.32127 0 Loop time of 0.6392 on 1 procs for 605 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 = -521.321247883 -521.321265905 -521.321265905 Force two-norm initial, final = 0.0632924 1.06757e-10 Force max component initial, final = 0.0565652 7.58158e-11 Final line search alpha, max atom move = 1 7.58158e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56014 | 0.56014 | 0.56014 | 0.0 | 87.63 Neigh | 0.005182 | 0.005182 | 0.005182 | 0.0 | 0.81 Comm | 0.017825 | 0.017825 | 0.017825 | 0.0 | 2.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05535 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 49308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49308 -521.3264 -521.3264 -32.208523 -29.807847 -72.569785 5.7520626 -521.3264 0 49400 -521.32642 -521.32642 0.33541719 -0.0004427772 0.66479356 0.34190079 -521.32642 0 49500 -521.32642 -521.32642 0.0014302758 0.0005328761 0.0091819633 -0.0054240119 -521.32642 0 49600 -521.32642 -521.32642 -5.3450541e-06 -0.00076776488 0.00089402973 -0.00014230001 -521.32642 0 49700 -521.32642 -521.32642 7.0903376e-08 -1.1575057e-06 2.2535477e-07 1.144861e-06 -521.32642 0 49753 -521.32642 -521.32642 -5.3101506e-08 -1.0656834e-07 -4.4965991e-08 -7.7701837e-09 -521.32642 0 Loop time of 0.466079 on 1 procs for 445 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 = -521.326397882 -521.326415303 -521.326415303 Force two-norm initial, final = 0.0614447 8.8548e-11 Force max component initial, final = 0.0542168 7.96161e-11 Final line search alpha, max atom move = 1 7.96161e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40514 | 0.40514 | 0.40514 | 0.0 | 86.93 Neigh | 0.0073206 | 0.0073206 | 0.0073206 | 0.0 | 1.57 Comm | 0.013234 | 0.013234 | 0.013234 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.09 Other | | 0.03981 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 49753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49753 -521.33154 -521.33154 -32.320182 -31.536095 -68.794275 3.3698234 -521.33154 0 49800 -521.33156 -521.33156 -0.61465814 0.85880855 0.062571835 -2.7653548 -521.33156 0 49900 -521.33156 -521.33156 0.10678107 -0.091056656 -0.52543927 0.93683915 -521.33156 0 50000 -521.33156 -521.33156 0.10157263 -0.10980121 -0.42810736 0.84262645 -521.33156 0 50100 -521.33156 -521.33156 0.19316124 0.37439062 0.17546378 0.029629327 -521.33156 0 50200 -521.33156 -521.33156 -2.6522455e-05 -0.00047484709 -0.00012673549 0.00052201521 -521.33156 0 50248 -521.33156 -521.33156 -1.6726695e-06 5.5300366e-06 -4.9343898e-06 -5.6136553e-06 -521.33156 0 Loop time of 0.557248 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 = -521.331544563 -521.331561168 -521.331561168 Force two-norm initial, final = 0.0592289 1.43146e-08 Force max component initial, final = 0.0513953 4.19381e-09 Final line search alpha, max atom move = 1 4.19381e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 86.68 Neigh | 0.0085349 | 0.0085349 | 0.0085349 | 0.0 | 1.53 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 2.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.10 Other | | 0.04924 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 : 50248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50248 -521.33663 -521.33663 -32.095975 -32.995897 -64.481472 1.1894432 -521.33663 0 50300 -521.33665 -521.33665 -0.090705471 -0.27518216 -0.1535139 0.15657964 -521.33665 0 50400 -521.33665 -521.33665 -0.057226931 -0.082386915 -0.11549306 0.026199184 -521.33665 0 50500 -521.33665 -521.33665 -3.9632622e-05 -3.9607465e-05 -6.71945e-05 -1.2095902e-05 -521.33665 0 50600 -521.33665 -521.33665 -1.9540661e-07 1.3939352e-07 -3.9515965e-07 -3.3045369e-07 -521.33665 0 50700 -521.33665 -521.33665 1.051141e-07 -9.3178485e-09 1.4318888e-07 1.8147126e-07 -521.33665 0 50718 -521.33665 -521.33665 -8.1061499e-08 5.4307967e-08 -1.9932099e-07 -9.8171473e-08 -521.33665 0 Loop time of 0.495635 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.336631092 -521.336646683 -521.336646683 Force two-norm initial, final = 0.0566963 1.72175e-10 Force max component initial, final = 0.0481725 1.48907e-10 Final line search alpha, max atom move = 1 1.48907e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43086 | 0.43086 | 0.43086 | 0.0 | 86.93 Neigh | 0.0079927 | 0.0079927 | 0.0079927 | 0.0 | 1.61 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.81 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04229 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 50718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50718 -521.3416 -521.3416 -31.515676 -34.119931 -59.700113 -0.72698296 -521.3416 0 50800 -521.34161 -521.34161 0.045757163 -0.039125937 0.040602365 0.13579506 -521.34161 0 50900 -521.34161 -521.34161 -0.0011939969 -0.00091966781 0.0024138631 -0.005076186 -521.34161 0 50906 -521.34161 -521.34161 -0.00046662206 -0.0026276656 -0.0010765096 0.002304309 -521.34161 0 Loop time of 0.214007 on 1 procs for 188 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 = -521.341599097 -521.341613492 -521.341613492 Force two-norm initial, final = 0.0538692 2.77583e-06 Force max component initial, final = 0.0445997 1.96301e-06 Final line search alpha, max atom move = 1 1.96301e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18082 | 0.18082 | 0.18082 | 0.0 | 84.49 Neigh | 0.0081844 | 0.0081844 | 0.0081844 | 0.0 | 3.82 Comm | 0.0062807 | 0.0062807 | 0.0062807 | 0.0 | 2.93 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.09 Other | | 0.01848 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 50906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50906 -521.34639 -521.34639 -30.557597 -34.828449 -54.526577 -2.3177661 -521.34639 0 51000 -521.3464 -521.3464 -0.017520317 -0.06923981 0.018076399 -0.0013975414 -521.3464 0 51100 -521.3464 -521.3464 -0.0001654087 0.00016964415 -0.00035379115 -0.00031207912 -521.3464 0 51200 -521.3464 -521.3464 9.0653898e-08 1.005566e-06 -3.6892247e-07 -3.6468185e-07 -521.3464 0 51253 -521.3464 -521.3464 -5.7431993e-09 8.2812879e-09 -1.5151654e-08 -1.0359232e-08 -521.3464 0 Loop time of 0.376683 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.346389436 -521.346402474 -521.346402474 Force two-norm initial, final = 0.0507607 3.65945e-11 Force max component initial, final = 0.0407342 1.1319e-11 Final line search alpha, max atom move = 1 1.1319e-11 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32492 | 0.32492 | 0.32492 | 0.0 | 86.26 Neigh | 0.0084531 | 0.0084531 | 0.0084531 | 0.0 | 2.24 Comm | 0.010641 | 0.010641 | 0.010641 | 0.0 | 2.82 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.10 Other | | 0.03223 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 51253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51253 -521.35094 -521.35094 -29.206545 -35.027178 -49.055042 -3.5374136 -521.35094 0 51300 -521.35095 -521.35095 1.6092101 1.351112 3.1981639 0.27835427 -521.35095 0 51400 -521.35095 -521.35095 0.46637794 1.0342769 0.33923315 0.025623769 -521.35095 0 51500 -521.35095 -521.35095 0.10341172 0.17730332 0.23747203 -0.10454019 -521.35095 0 51600 -521.35095 -521.35095 0.021195514 0.026034727 0.014834949 0.022716864 -521.35095 0 51676 -521.35095 -521.35095 -6.2998494e-06 0.0081291357 -0.0085587983 0.00041076311 -521.35095 0 Loop time of 0.459607 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.350943029 -521.350954579 -521.350954579 Force two-norm initial, final = 0.0473777 8.94042e-06 Force max component initial, final = 0.0366461 6.39374e-06 Final line search alpha, max atom move = 1 6.39374e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39877 | 0.39877 | 0.39877 | 0.0 | 86.76 Neigh | 0.0078726 | 0.0078726 | 0.0078726 | 0.0 | 1.71 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.78 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03968 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 51676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51676 -521.3552 -521.3552 -27.510569 -34.701477 -43.418248 -4.4119824 -521.3552 0 51700 -521.35521 -521.35521 12.443529 11.554048 10.772702 15.003837 -521.35521 0 51800 -521.35521 -521.35521 -0.0031544701 0.044173762 -0.06226775 0.0086305774 -521.35521 0 51900 -521.35521 -521.35521 1.9449901e-05 2.128779e-05 1.7726952e-05 1.9334961e-05 -521.35521 0 52000 -521.35521 -521.35521 3.287668e-08 5.8497719e-08 -3.2988716e-08 7.3121037e-08 -521.35521 0 52072 -521.35521 -521.35521 1.6708531e-09 -1.429606e-09 3.2503109e-09 3.1918545e-09 -521.35521 0 Loop time of 0.438476 on 1 procs for 396 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 = -521.355201799 -521.355211777 -521.355211777 Force two-norm initial, final = 0.0437742 5.1469e-12 Force max component initial, final = 0.0324348 2.42807e-12 Final line search alpha, max atom move = 1 2.42807e-12 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38007 | 0.38007 | 0.38007 | 0.0 | 86.68 Neigh | 0.0072439 | 0.0072439 | 0.0072439 | 0.0 | 1.65 Comm | 0.012204 | 0.012204 | 0.012204 | 0.0 | 2.78 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03844 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 52072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52072 -521.35911 -521.35911 -25.562399 -33.905538 -37.709774 -5.0718857 -521.35911 0 52100 -521.35912 -521.35912 -0.2556081 -1.3133236 -1.1460823 1.6925816 -521.35912 0 52200 -521.35912 -521.35912 0.015353949 0.0056228575 0.017514048 0.022924942 -521.35912 0 52300 -521.35912 -521.35912 -2.1079566e-05 -5.3976598e-05 -6.0419933e-06 -3.2201062e-06 -521.35912 0 52400 -521.35912 -521.35912 -1.4230395e-06 -2.6365165e-06 -5.123116e-07 -1.1202903e-06 -521.35912 0 52450 -521.35912 -521.35912 1.2430167e-08 -1.1714195e-08 4.004738e-08 8.9573156e-09 -521.35912 0 Loop time of 0.393883 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 = -521.359110017 -521.359118401 -521.359118401 Force two-norm initial, final = 0.0400194 3.25806e-11 Force max component initial, final = 0.02817 2.99161e-11 Final line search alpha, max atom move = 1 2.99161e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34328 | 0.34328 | 0.34328 | 0.0 | 87.15 Neigh | 0.0056331 | 0.0056331 | 0.0056331 | 0.0 | 1.43 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 2.77 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.10 Other | | 0.03358 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 52450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52450 -521.36262 -521.36262 -23.335298 -32.470261 -32.048618 -5.4870149 -521.36262 0 52500 -521.36262 -521.36262 -1.368042 -1.6107805 -1.249969 -1.2433765 -521.36262 0 52600 -521.36262 -521.36262 0.086454593 0.14420803 0.069157927 0.045997824 -521.36262 0 52682 -521.36262 -521.36262 0.00045367582 5.3987417e-05 0.00010013099 0.0012069091 -521.36262 0 Loop time of 0.247216 on 1 procs for 232 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 = -521.362615499 -521.362622304 -521.362622304 Force two-norm initial, final = 0.0360768 1.45044e-06 Force max component initial, final = 0.0242557 9.01567e-07 Final line search alpha, max atom move = 1 9.01567e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21406 | 0.21406 | 0.21406 | 0.0 | 86.59 Neigh | 0.0047197 | 0.0047197 | 0.0047197 | 0.0 | 1.91 Comm | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 2.82 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.09 Other | | 0.0212 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 52682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52682 -521.36567 -521.36567 -20.786397 -30.236266 -26.524171 -5.5987523 -521.36567 0 52700 -521.36568 -521.36568 -3.2509162 -6.4553153 -6.3786274 3.081194 -521.36568 0 52800 -521.36568 -521.36568 0.34498709 0.13009723 0.46012349 0.44474055 -521.36568 0 52900 -521.36568 -521.36568 -0.051259642 -0.10758885 -0.28447612 0.23828605 -521.36568 0 53000 -521.36568 -521.36568 -0.086638907 -0.057447921 -0.098830191 -0.10363861 -521.36568 0 53100 -521.36568 -521.36568 -0.0011287876 -0.001181319 -0.0010634404 -0.0011416035 -521.36568 0 53157 -521.36568 -521.36568 -3.922545e-06 0.00025205468 -0.00023471257 -2.9109745e-05 -521.36568 0 Loop time of 0.485737 on 1 procs for 475 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 = -521.365670467 -521.365675747 -521.365675747 Force two-norm initial, final = 0.0318699 2.58806e-07 Force max component initial, final = 0.0225866 1.88285e-07 Final line search alpha, max atom move = 1 1.88285e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 87.76 Neigh | 0.0039642 | 0.0039642 | 0.0039642 | 0.0 | 0.82 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 2.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04144 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 53157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53157 -521.36823 -521.36823 -17.863644 -27.021263 -21.215645 -5.354025 -521.36823 0 53200 -521.36824 -521.36824 -0.50551461 -0.90039138 -0.3149223 -0.30123014 -521.36824 0 53300 -521.36824 -521.36824 0.051078656 0.034317506 0.01391723 0.10500123 -521.36824 0 53400 -521.36824 -521.36824 0.058261865 0.10872735 0.0071800162 0.058878226 -521.36824 0 53467 -521.36824 -521.36824 -0.12091792 -0.085927473 -0.16912315 -0.10770313 -521.36824 0 Loop time of 0.326489 on 1 procs for 310 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 = -521.368232374 -521.368236229 -521.368236229 Force two-norm initial, final = 0.0272818 0.000188877 Force max component initial, final = 0.0201848 0.000126334 Final line search alpha, max atom move = 1 0.000126334 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28416 | 0.28416 | 0.28416 | 0.0 | 87.04 Neigh | 0.0051122 | 0.0051122 | 0.0051122 | 0.0 | 1.57 Comm | 0.0091257 | 0.0091257 | 0.0091257 | 0.0 | 2.80 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.10 Other | | 0.02771 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 53467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53467 -521.37026 -521.37026 -14.617428 -22.72245 -16.333402 -4.7964334 -521.37026 0 53500 -521.37027 -521.37027 0.64702005 1.1722661 0.47827863 0.29051545 -521.37027 0 53600 -521.37027 -521.37027 -0.013330882 -0.012923929 -0.012205077 -0.01486364 -521.37027 0 53700 -521.37027 -521.37027 -0.00050845647 -0.00017978533 0.00054123576 -0.0018868198 -521.37027 0 53800 -521.37027 -521.37027 -7.1651865e-06 -0.00047079228 0.00013648917 0.00031280756 -521.37027 0 53900 -521.37027 -521.37027 1.9630224e-06 2.2880738e-06 1.8712505e-06 1.729743e-06 -521.37027 0 53969 -521.37027 -521.37027 -3.5441209e-09 -4.6647628e-09 -4.9434507e-09 -1.0241491e-09 -521.37027 0 Loop time of 0.500478 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.370264712 -521.370267306 -521.370267306 Force two-norm initial, final = 0.0222935 7.8294e-12 Force max component initial, final = 0.0169735 3.6927e-12 Final line search alpha, max atom move = 1 3.6927e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44117 | 0.44117 | 0.44117 | 0.0 | 88.15 Neigh | 0.0026379 | 0.0026379 | 0.0026379 | 0.0 | 0.53 Comm | 0.01384 | 0.01384 | 0.01384 | 0.0 | 2.77 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.09 Other | | 0.04227 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 53969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53969 -521.37174 -521.37174 -10.649328 -16.950799 -11.403498 -3.5936871 -521.37174 0 54000 -521.37174 -521.37174 0.63326478 0.31714745 0.53990664 1.0427403 -521.37174 0 54100 -521.37174 -521.37174 0.55516927 0.44683948 0.38523558 0.83343274 -521.37174 0 54200 -521.37174 -521.37174 0.36285144 0.64356163 0.31693623 0.12805645 -521.37174 0 54300 -521.37174 -521.37174 0.12875369 0.13698949 0.06327061 0.18600097 -521.37174 0 54400 -521.37174 -521.37174 -0.084506593 -0.12353534 -0.09622889 -0.03375555 -521.37174 0 54500 -521.37174 -521.37174 -2.0798475e-05 6.9798368e-05 -7.8524268e-05 -5.3669525e-05 -521.37174 0 54600 -521.37174 -521.37174 7.5256933e-08 4.6679368e-07 -1.2692432e-07 -1.1409857e-07 -521.37174 0 54700 -521.37174 -521.37174 -8.0031617e-08 -1.1214685e-07 -5.9749976e-08 -6.8198026e-08 -521.37174 0 54712 -521.37174 -521.37174 -1.7781121e-08 -2.1934008e-08 -2.8105663e-08 -3.3036915e-09 -521.37174 0 Loop time of 0.754989 on 1 procs for 743 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 = -521.37173784 -521.371739383 -521.371739383 Force two-norm initial, final = 0.0163878 2.7049e-11 Force max component initial, final = 0.012662 2.09945e-11 Final line search alpha, max atom move = 1 2.09945e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6671 | 0.6671 | 0.6671 | 0.0 | 88.36 Neigh | 0.0017192 | 0.0017192 | 0.0017192 | 0.0 | 0.23 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.75 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.06454 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 54712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54712 -521.37263 -521.37263 -6.3558375 -9.9545725 -6.9548078 -2.1581321 -521.37263 0 54800 -521.37263 -521.37263 -0.00042317311 -0.00049519763 -0.00051641691 -0.00025790479 -521.37263 0 54900 -521.37263 -521.37263 -0.0019895224 -0.0081302317 -9.5057948e-05 0.0022567224 -521.37263 0 55000 -521.37263 -521.37263 -0.00086581073 -0.00084320091 -0.00097548119 -0.0007787501 -521.37263 0 55100 -521.37263 -521.37263 -3.8962294e-07 -1.313757e-05 1.4785685e-05 -2.816984e-06 -521.37263 0 55165 -521.37263 -521.37263 -1.7408599e-08 -5.1790335e-08 2.4893701e-08 -2.5329162e-08 -521.37263 0 Loop time of 0.475642 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.3726299 -521.372630697 -521.372630697 Force two-norm initial, final = 0.0100133 5.6684e-11 Force max component initial, final = 0.00743591 3.86865e-11 Final line search alpha, max atom move = 1 3.86865e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41762 | 0.41762 | 0.41762 | 0.0 | 87.80 Neigh | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.61 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 2.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04132 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 55165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55165 -521.37293 -521.37293 -1.5743656 -1.537378 -2.8290032 -0.35671556 -521.37293 0 55200 -521.37293 -521.37293 -0.054747886 0.01362893 0.014919515 -0.1927921 -521.37293 0 55300 -521.37293 -521.37293 -0.20914246 -0.13531189 -0.12214771 -0.36996778 -521.37293 0 55396 -521.37293 -521.37293 -0.072888988 -0.11582222 -0.13043981 0.027595067 -521.37293 0 Loop time of 0.25328 on 1 procs for 231 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 = -521.372927664 -521.372928089 -521.372928089 Force two-norm initial, final = 0.00385488 0.000132651 Force max component initial, final = 0.00211321 9.74362e-05 Final line search alpha, max atom move = 1 9.74362e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22339 | 0.22339 | 0.22339 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069737 | 0.0069737 | 0.0069737 | 0.0 | 2.75 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.10 Other | | 0.02264 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 55396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55396 -521.37239 -521.37239 2.4582368 12.364617 -8.9050712 3.915165 -521.37239 0 55400 -521.37239 -521.37239 -28.166712 -4.1123221 -54.634313 -25.753501 -521.37239 0 55500 -521.3724 -521.3724 -0.37073105 -0.45923868 -0.42496187 -0.22799262 -521.3724 0 55600 -521.3724 -521.3724 -0.13637455 -0.10949222 -0.3046166 0.004985172 -521.3724 0 55700 -521.3724 -521.3724 -0.044827858 -0.026442235 -0.046199759 -0.06184158 -521.3724 0 55800 -521.3724 -521.3724 -0.049967705 -0.16799466 0.20223545 -0.18414391 -521.3724 0 55900 -521.3724 -521.3724 -0.0051951286 -0.0017560713 -0.0089934334 -0.004835881 -521.3724 0 55908 -521.3724 -521.3724 0.0058273835 -0.0012822755 0.02130859 -0.0025441642 -521.3724 0 Loop time of 0.516718 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.372394338 -521.372396181 -521.372396181 Force two-norm initial, final = 0.0130152 1.69523e-05 Force max component initial, final = 0.00923614 1.59172e-05 Final line search alpha, max atom move = 1 1.59172e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45782 | 0.45782 | 0.45782 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014032 | 0.014032 | 0.014032 | 0.0 | 2.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.04428 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 55908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55908 -521.3708 -521.3708 11.098301 21.534482 -3.8146494 15.57507 -521.3708 0 56000 -521.37081 -521.37081 0.026420466 0.47864955 -0.26483499 -0.13455317 -521.37081 0 56100 -521.37081 -521.37081 -0.00035455466 0.0016996579 -0.0043662595 0.0016029376 -521.37081 0 56200 -521.37081 -521.37081 -2.2560765e-07 4.6557234e-07 -6.1669134e-08 -1.0807261e-06 -521.37081 0 56249 -521.37081 -521.37081 1.0464711e-07 1.268685e-07 1.8158459e-07 5.488231e-09 -521.37081 0 Loop time of 0.341587 on 1 procs for 341 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 = -521.370803625 -521.37080614 -521.37080614 Force two-norm initial, final = 0.0210983 1.68371e-10 Force max component initial, final = 0.0160859 1.35641e-10 Final line search alpha, max atom move = 1 1.35641e-10 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30244 | 0.30244 | 0.30244 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 2.74 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.10 Other | | 0.02938 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56249 -521.36818 -521.36818 19.050321 28.994614 1.5148574 26.641491 -521.36818 0 56300 -521.36818 -521.36818 1.0218938 0.7948319 0.78788541 1.482964 -521.36818 0 56363 -521.36818 -521.36818 -0.59706837 -0.51734666 -0.6352295 -0.63862894 -521.36818 0 Loop time of 0.109555 on 1 procs for 114 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.368175865 -521.368179874 -521.368179874 Force two-norm initial, final = 0.0305802 0.000793273 Force max component initial, final = 0.0216585 0.000477046 Final line search alpha, max atom move = 1 0.000477046 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095737 | 0.095737 | 0.095737 | 0.0 | 87.39 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 1.61 Comm | 0.0030468 | 0.0030468 | 0.0030468 | 0.0 | 2.78 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.09 Other | | 0.008891 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 56363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56363 -521.36454 -521.36454 25.926691 34.602808 6.6693815 36.507884 -521.36454 0 56400 -521.36455 -521.36455 -3.7257084 -4.3043635 0.45956345 -7.3323252 -521.36455 0 56500 -521.36455 -521.36455 -0.17596952 -0.48807198 0.10808552 -0.1479221 -521.36455 0 56600 -521.36455 -521.36455 -0.17900204 -0.21420389 0.016027156 -0.33882939 -521.36455 0 56700 -521.36455 -521.36455 -0.24895513 -0.21370229 -0.17272225 -0.36044084 -521.36455 0 56706 -521.36455 -521.36455 -0.10442638 -0.187383 0.1001956 -0.22609173 -521.36455 0 Loop time of 0.344156 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.364543955 -521.3645501 -521.3645501 Force two-norm initial, final = 0.0392774 0.000299502 Force max component initial, final = 0.0272709 0.000168888 Final line search alpha, max atom move = 1 0.000168888 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30255 | 0.30255 | 0.30255 | 0.0 | 87.91 Neigh | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 0.79 Comm | 0.009496 | 0.009496 | 0.009496 | 0.0 | 2.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.09 Other | | 0.02898 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 56706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56706 -521.35995 -521.35995 33.463136 39.915244 13.607926 46.866239 -521.35995 0 56800 -521.35996 -521.35996 -0.15518036 0.26376506 -0.49281746 -0.23648868 -521.35996 0 56900 -521.35996 -521.35996 -0.58411209 -0.85809094 -0.23927653 -0.65496881 -521.35996 0 57000 -521.35996 -521.35996 -0.14547215 -0.094304759 -0.26193482 -0.080176864 -521.35996 0 57100 -521.35996 -521.35996 -0.10895058 -0.2343568 -0.049915525 -0.042579405 -521.35996 0 57200 -521.35996 -521.35996 -4.5887457e-05 -7.1761978e-05 -2.6987185e-05 -3.8913207e-05 -521.35996 0 57300 -521.35996 -521.35996 -6.5760159e-08 -6.5782916e-08 -1.0325911e-07 -2.8238451e-08 -521.35996 0 57328 -521.35996 -521.35996 -5.0203951e-09 4.5988265e-09 -1.3630974e-08 -6.0290381e-09 -521.35996 0 Loop time of 0.63741 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 = -521.359950383 -521.359959423 -521.359959423 Force two-norm initial, final = 0.0487205 4.05233e-11 Force max component initial, final = 0.0350087 1.01824e-11 Final line search alpha, max atom move = 1 1.01824e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5601 | 0.5601 | 0.5601 | 0.0 | 87.87 Neigh | 0.0045028 | 0.0045028 | 0.0045028 | 0.0 | 0.71 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 2.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05457 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 57328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57328 -521.35445 -521.35445 40.26843 44.183881 20.100693 56.520717 -521.35445 0 57400 -521.35446 -521.35446 -0.068301874 -0.035376161 -0.081174205 -0.088355257 -521.35446 0 57500 -521.35446 -521.35446 -0.0018892027 0.024291497 -0.0045675366 -0.025391568 -521.35446 0 57600 -521.35446 -521.35446 -0.0085474846 -0.022595458 -0.0027519266 -0.00029506957 -521.35446 0 57654 -521.35446 -521.35446 -0.028002344 -0.029259877 -0.027843605 -0.026903551 -521.35446 0 Loop time of 0.328333 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.354446914 -521.354459311 -521.354459311 Force two-norm initial, final = 0.0575181 3.83635e-05 Force max component initial, final = 0.0422209 2.18572e-05 Final line search alpha, max atom move = 1 2.18572e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28714 | 0.28714 | 0.28714 | 0.0 | 87.45 Neigh | 0.0042884 | 0.0042884 | 0.0042884 | 0.0 | 1.31 Comm | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 2.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.08 Other | | 0.02747 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 : 57654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57654 -521.34809 -521.34809 46.712353 47.604905 27.048182 65.483972 -521.34809 0 57700 -521.34811 -521.34811 -0.20820427 -3.3670665 0.31315029 2.4293034 -521.34811 0 57800 -521.34811 -521.34811 -0.00041957684 0.00012848133 -0.00066443543 -0.0007227764 -521.34811 0 57900 -521.34811 -521.34811 -1.4512975e-06 -4.0115567e-08 -1.1112161e-06 -3.202561e-06 -521.34811 0 58000 -521.34811 -521.34811 -3.144793e-09 -9.6121136e-09 -6.1269349e-09 6.3046695e-09 -521.34811 0 58020 -521.34811 -521.34811 4.5386974e-09 6.3716879e-09 -6.4202303e-09 1.3664635e-08 -521.34811 0 Loop time of 0.376036 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.348092999 -521.348109222 -521.348109222 Force two-norm initial, final = 0.0658761 1.6001e-11 Force max component initial, final = 0.048917 1.02076e-11 Final line search alpha, max atom move = 1 1.02076e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32716 | 0.32716 | 0.32716 | 0.0 | 87.00 Neigh | 0.0064375 | 0.0064375 | 0.0064375 | 0.0 | 1.71 Comm | 0.010582 | 0.010582 | 0.010582 | 0.0 | 2.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.09 Other | | 0.03143 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 58020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58020 -521.34096 -521.34096 53.057188 50.677542 34.378898 74.115125 -521.34096 0 58100 -521.34098 -521.34098 -0.7874874 -1.6832479 0.76761818 -1.4468324 -521.34098 0 58200 -521.34098 -521.34098 -0.32142023 -0.17784007 -0.65212669 -0.13429394 -521.34098 0 58247 -521.34098 -521.34098 0.085508898 0.14396622 0.022116229 0.090444247 -521.34098 0 Loop time of 0.257591 on 1 procs for 227 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 = -521.340955195 -521.340975607 -521.340975607 Force two-norm initial, final = 0.0741613 0.00015714 Force max component initial, final = 0.0553652 0.000107546 Final line search alpha, max atom move = 1 0.000107546 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2183 | 0.2183 | 0.2183 | 0.0 | 84.75 Neigh | 0.010615 | 0.010615 | 0.010615 | 0.0 | 4.12 Comm | 0.0073934 | 0.0073934 | 0.0073934 | 0.0 | 2.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.02101 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 21 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58247 -521.33311 -521.33311 59.349041 53.640801 41.947411 82.45891 -521.33311 0 58300 -521.33313 -521.33313 0.79059886 0.53532534 0.98764194 0.8488293 -521.33313 0 58400 -521.33313 -521.33313 0.016478247 0.0058064575 0.026218887 0.017409395 -521.33313 0 58500 -521.33313 -521.33313 7.0067716e-08 1.0104956e-06 -5.1914938e-06 4.3912013e-06 -521.33313 0 58600 -521.33313 -521.33313 4.2273441e-08 9.9127319e-08 -7.06331e-08 9.8326105e-08 -521.33313 0 58601 -521.33313 -521.33313 -7.4579584e-08 -5.1678185e-08 -1.2059356e-07 -5.146701e-08 -521.33313 0 Loop time of 0.373141 on 1 procs for 354 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 = -521.333105968 -521.333130983 -521.333130983 Force two-norm initial, final = 0.0824347 1.09195e-10 Force max component initial, final = 0.061599 9.00883e-11 Final line search alpha, max atom move = 1 9.00883e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32124 | 0.32124 | 0.32124 | 0.0 | 86.09 Neigh | 0.010814 | 0.010814 | 0.010814 | 0.0 | 2.90 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.10 Other | | 0.03014 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58601 -521.32462 -521.32462 65.402826 56.257596 49.650445 90.300436 -521.32462 0 58700 -521.32465 -521.32465 0.082837389 -0.34627104 0.18123682 0.41354639 -521.32465 0 58800 -521.32465 -521.32465 -0.00028822418 -0.00030150098 -0.00027667005 -0.0002865015 -521.32465 0 58900 -521.32465 -521.32465 1.8823876e-09 2.9997512e-07 -7.9926446e-08 -2.1440151e-07 -521.32465 0 58942 -521.32465 -521.32465 -2.0887119e-09 -6.2274631e-10 -2.8782745e-09 -2.7651148e-09 -521.32465 0 Loop time of 0.360579 on 1 procs for 341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.324623087 -521.3246529 -521.3246529 Force two-norm initial, final = 0.0904468 9.40004e-12 Force max component initial, final = 0.067458 2.15023e-12 Final line search alpha, max atom move = 1 2.15023e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30915 | 0.30915 | 0.30915 | 0.0 | 85.74 Neigh | 0.010703 | 0.010703 | 0.010703 | 0.0 | 2.97 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.10 Other | | 0.02994 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 58942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58942 -521.31559 -521.31559 71.424702 58.990261 57.453508 97.830337 -521.31559 0 59000 -521.31562 -521.31562 4.334077 2.2572315 7.3265853 3.4184142 -521.31562 0 59100 -521.31562 -521.31562 1.5518277 0.74959056 3.3181501 0.58774234 -521.31562 0 59200 -521.31562 -521.31562 0.91738159 0.83459307 0.20598535 1.7115664 -521.31562 0 59300 -521.31562 -521.31562 5.5382658 7.079319 6.6077207 2.9277578 -521.31562 0 59400 -521.31562 -521.31562 0.010784532 0.011532918 0.0122414 0.008579276 -521.31562 0 59482 -521.31562 -521.31562 -8.7108723e-07 3.1244227e-05 -2.8727371e-05 -5.1301177e-06 -521.31562 0 Loop time of 0.586952 on 1 procs for 540 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 = -521.315587905 -521.315622782 -521.315622782 Force two-norm initial, final = 0.0984327 8.5764e-08 Force max component initial, final = 0.0730845 2.33415e-08 Final line search alpha, max atom move = 1 2.33415e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50659 | 0.50659 | 0.50659 | 0.0 | 86.31 Neigh | 0.012868 | 0.012868 | 0.012868 | 0.0 | 2.19 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 2.80 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.05038 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59482 -521.30608 -521.30608 77.287661 61.71072 65.242786 104.90948 -521.30608 0 59500 -521.30612 -521.30612 -7.8228514 -4.2582811 -4.3361558 -14.874117 -521.30612 0 59600 -521.30612 -521.30612 -0.047931517 0.027587178 -0.18572158 0.01433985 -521.30612 0 59700 -521.30612 -521.30612 0.24942518 0.27005094 0.28116679 0.19705782 -521.30612 0 59800 -521.30612 -521.30612 -0.043459909 -0.080737994 -0.028752576 -0.020889157 -521.30612 0 59900 -521.30612 -521.30612 7.6871121e-05 -7.5177218e-06 0.00018658262 5.1548468e-05 -521.30612 0 60000 -521.30612 -521.30612 1.276773e-07 2.8925018e-07 -9.9717122e-08 1.9349884e-07 -521.30612 0 60100 -521.30612 -521.30612 2.612574e-09 1.440676e-08 -1.4256953e-08 7.6879146e-09 -521.30612 0 60122 -521.30612 -521.30612 2.3108371e-09 8.1432176e-09 -1.0420031e-09 -1.6870323e-10 -521.30612 0 Loop time of 0.714147 on 1 procs for 640 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 = -521.306084525 -521.306124607 -521.306124607 Force two-norm initial, final = 0.106217 7.01931e-12 Force max component initial, final = 0.0783746 6.08366e-12 Final line search alpha, max atom move = 1 6.08366e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61575 | 0.61575 | 0.61575 | 0.0 | 86.22 Neigh | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.15 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.10 Other | | 0.06181 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 60122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60122 -521.2962 -521.2962 82.959752 64.444482 72.915833 111.51894 -521.2962 0 60200 -521.29624 -521.29624 -0.30108383 -0.12341394 -0.62183636 -0.1580012 -521.29624 0 60300 -521.29624 -521.29624 -0.23602947 -0.29270964 -0.10514668 -0.3102321 -521.29624 0 60400 -521.29624 -521.29624 -0.22459715 -0.37130109 -0.33614266 0.033652316 -521.29624 0 60500 -521.29624 -521.29624 -0.068359334 0.25475556 -0.27687881 -0.18295475 -521.29624 0 60600 -521.29624 -521.29624 -0.0037035768 -0.0040433194 -0.0031941834 -0.0038732277 -521.29624 0 60616 -521.29624 -521.29624 -1.1661315e-05 -2.0608066e-05 -1.0204208e-05 -4.1716706e-06 -521.29624 0 Loop time of 0.53375 on 1 procs for 494 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 = -521.296198394 -521.296243748 -521.296243748 Force two-norm initial, final = 0.113746 4.21788e-08 Force max component initial, final = 0.0833142 1.53963e-08 Final line search alpha, max atom move = 1 1.53963e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45985 | 0.45985 | 0.45985 | 0.0 | 86.15 Neigh | 0.013188 | 0.013188 | 0.013188 | 0.0 | 2.47 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 2.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04502 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 60616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60616 -521.28602 -521.28602 88.389993 67.181359 80.360278 117.62834 -521.28602 0 60700 -521.28607 -521.28607 -1.1445389 -0.61840716 -1.3781879 -1.4370217 -521.28607 0 60800 -521.28607 -521.28607 -0.76628021 0.051242035 -1.1221631 -1.2279196 -521.28607 0 60900 -521.28607 -521.28607 -0.62650507 -1.2223241 0.0046654166 -0.66185656 -521.28607 0 61000 -521.28607 -521.28607 0.068226681 0.043373515 0.065771543 0.095534986 -521.28607 0 61100 -521.28607 -521.28607 -0.0065231493 -0.04745058 -0.086708954 0.11459009 -521.28607 0 61200 -521.28607 -521.28607 -0.010679481 -0.011114158 -0.010119384 -0.010804901 -521.28607 0 61300 -521.28607 -521.28607 -0.00057463008 -0.00020124445 -0.00045630066 -0.0010663451 -521.28607 0 61310 -521.28607 -521.28607 -0.00076693546 -0.00039043715 -0.00082433514 -0.0010860341 -521.28607 0 Loop time of 0.742672 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 = -521.28601525 -521.28606585 -521.28606585 Force two-norm initial, final = 0.120946 1.26789e-06 Force max component initial, final = 0.0878807 8.11387e-07 Final line search alpha, max atom move = 1 8.11387e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64301 | 0.64301 | 0.64301 | 0.0 | 86.58 Neigh | 0.014899 | 0.014899 | 0.014899 | 0.0 | 2.01 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.82 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06306 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 61310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61310 -521.27562 -521.27562 93.511974 69.880069 87.459374 123.19648 -521.27562 0 61400 -521.27568 -521.27568 1.8139063 1.9601144 2.3720769 1.1095275 -521.27568 0 61500 -521.27568 -521.27568 0.13417805 -0.057733828 0.22140663 0.23886136 -521.27568 0 61600 -521.27568 -521.27568 0.077738623 0.097822801 0.068938736 0.066454332 -521.27568 0 61700 -521.27568 -521.27568 -0.18176671 -0.16932989 -0.17764071 -0.19832952 -521.27568 0 61800 -521.27568 -521.27568 -0.009783421 -0.0010908362 -0.0092551091 -0.019004318 -521.27568 0 61900 -521.27568 -521.27568 -5.4956935e-05 0.00053978969 -0.00022426319 -0.0004803973 -521.27568 0 62000 -521.27568 -521.27568 -0.0010197473 -0.001199664 -0.0015302808 -0.00032929699 -521.27568 0 62100 -521.27568 -521.27568 -4.3117891e-07 -1.3016507e-06 1.5164422e-07 -1.4353028e-07 -521.27568 0 62169 -521.27568 -521.27568 1.2777147e-08 9.3373852e-09 1.4290038e-08 1.4704018e-08 -521.27568 0 Loop time of 0.924021 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.275619999 -521.275675718 -521.275675718 Force two-norm initial, final = 0.127726 1.73965e-11 Force max component initial, final = 0.0920432 1.09858e-11 Final line search alpha, max atom move = 1 1.09858e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80062 | 0.80062 | 0.80062 | 0.0 | 86.64 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 1.79 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 2.80 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.10 Other | | 0.07989 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62169 -521.2651 -521.2651 98.240117 72.471002 94.086463 128.16289 -521.2651 0 62200 -521.26515 -521.26515 -3.5022827 -3.8953895 -3.785555 -2.8259037 -521.26515 0 62300 -521.26516 -521.26516 -1.3410415 -0.89166867 -2.4309336 -0.70052238 -521.26516 0 62400 -521.26516 -521.26516 -2.6173575 -1.3392213 -4.5562171 -1.9566342 -521.26516 0 62500 -521.26516 -521.26516 -1.1203163 -0.39808426 -1.1177729 -1.8450918 -521.26516 0 62600 -521.26516 -521.26516 0.094243275 0.070293072 0.13029806 0.082138693 -521.26516 0 62700 -521.26516 -521.26516 0.048383138 0.18473597 -0.057343971 0.017757414 -521.26516 0 62800 -521.26516 -521.26516 0.12779486 0.049382064 0.077339837 0.25666268 -521.26516 0 62859 -521.26516 -521.26516 -0.028207101 -0.10878629 0.0067534261 0.017411558 -521.26516 0 Loop time of 0.723215 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.265095612 -521.265156217 -521.265156217 Force two-norm initial, final = 0.133971 8.87187e-05 Force max component initial, final = 0.0957566 8.12817e-05 Final line search alpha, max atom move = 1 8.12817e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62972 | 0.62972 | 0.62972 | 0.0 | 87.07 Neigh | 0.011207 | 0.011207 | 0.011207 | 0.0 | 1.55 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 2.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.06125 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 62859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62859 -521.25452 -521.25452 102.44724 74.755866 100.11806 132.46778 -521.25452 0 62900 -521.25459 -521.25459 -16.172184 -20.748132 -22.240384 -5.528035 -521.25459 0 63000 -521.25459 -521.25459 -0.046760628 0.08981945 -0.13337796 -0.096723372 -521.25459 0 63100 -521.25459 -521.25459 -0.0454484 -0.13816055 0.043868723 -0.042053369 -521.25459 0 63200 -521.25459 -521.25459 -0.073880394 -0.063288706 -0.048104194 -0.11024828 -521.25459 0 63300 -521.25459 -521.25459 -1.1570533e-05 -0.00011599795 7.8820765e-05 2.4655831e-06 -521.25459 0 63400 -521.25459 -521.25459 -1.2711136e-07 -2.5222334e-07 -1.7895044e-07 4.9839703e-08 -521.25459 0 63466 -521.25459 -521.25459 -1.8390663e-07 2.1411214e-07 -4.1624796e-07 -3.4958407e-07 -521.25459 0 Loop time of 0.66816 on 1 procs for 607 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 = -521.254522052 -521.254587173 -521.254587173 Force two-norm initial, final = 0.139534 4.37699e-10 Force max component initial, final = 0.0989762 3.11017e-10 Final line search alpha, max atom move = 1 3.11017e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57913 | 0.57913 | 0.57913 | 0.0 | 86.68 Neigh | 0.011963 | 0.011963 | 0.011963 | 0.0 | 1.79 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 2.79 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.05767 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 63466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63466 -521.24398 -521.24398 106.13027 76.963818 105.42762 135.99937 -521.24398 0 63500 -521.24404 -521.24404 -2.2839755 -3.9307605 -9.6156656 6.6944996 -521.24404 0 63600 -521.24404 -521.24404 0.13836265 0.22902749 0.27075096 -0.084690509 -521.24404 0 63700 -521.24404 -521.24404 -0.012558231 -0.02951317 0.11268346 -0.12084498 -521.24404 0 63800 -521.24404 -521.24404 -0.088872616 -0.08631296 -0.014070935 -0.16623395 -521.24404 0 63900 -521.24404 -521.24404 -0.051623102 -0.055117153 -0.057436039 -0.042316114 -521.24404 0 64000 -521.24404 -521.24404 -8.3882582e-05 -8.6824367e-05 -0.00012124866 -4.3574714e-05 -521.24404 0 64100 -521.24404 -521.24404 -8.0150952e-07 -4.1523821e-07 9.2100975e-07 -2.9103001e-06 -521.24404 0 64130 -521.24404 -521.24404 -7.9508267e-07 -7.3574353e-07 -7.718613e-07 -8.7764316e-07 -521.24404 0 Loop time of 0.71261 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.243975183 -521.244044363 -521.244044363 Force two-norm initial, final = 0.144357 1.09381e-09 Force max component initial, final = 0.101618 6.5578e-10 Final line search alpha, max atom move = 1 6.5578e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61628 | 0.61628 | 0.61628 | 0.0 | 86.48 Neigh | 0.015081 | 0.015081 | 0.015081 | 0.0 | 2.12 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 2.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06036 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 64130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64130 -521.23353 -521.23353 109.13163 78.679258 109.95053 138.76511 -521.23353 0 64200 -521.2336 -521.2336 -2.3724129 -1.3042494 -3.842281 -1.9707084 -521.2336 0 64300 -521.2336 -521.2336 0.40016436 0.063661811 0.69941509 0.43741618 -521.2336 0 64400 -521.2336 -521.2336 -0.14775344 0.1244832 -0.27614207 -0.29160144 -521.2336 0 64500 -521.2336 -521.2336 0.049240233 -0.0067026808 0.1927368 -0.038313418 -521.2336 0 64600 -521.2336 -521.2336 2.7290419e-05 0.00046451366 -0.00016246645 -0.00022017596 -521.2336 0 64664 -521.2336 -521.2336 -9.1025989e-09 2.0478678e-06 -2.9883361e-06 9.1316054e-07 -521.2336 0 Loop time of 0.578622 on 1 procs for 534 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 = -521.233525986 -521.233598626 -521.233598626 Force two-norm initial, final = 0.148293 4.43474e-09 Force max component initial, final = 0.103689 2.23303e-09 Final line search alpha, max atom move = 1 2.23303e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 86.91 Neigh | 0.0087757 | 0.0087757 | 0.0087757 | 0.0 | 1.52 Comm | 0.016128 | 0.016128 | 0.016128 | 0.0 | 2.79 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05016 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64664 -521.22324 -521.22324 111.41251 79.922018 113.6093 140.70622 -521.22324 0 64700 -521.22331 -521.22331 3.3342197 8.1598584 2.5385783 -0.69577769 -521.22331 0 64800 -521.22332 -521.22332 0.064468949 0.058543027 0.07196969 0.06289413 -521.22332 0 64842 -521.22332 -521.22332 0.11166656 0.23149886 0.0027171631 0.10078367 -521.22332 0 Loop time of 0.190504 on 1 procs for 178 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 = -521.22323967 -521.223315078 -521.223315078 Force two-norm initial, final = 0.151278 0.000193713 Force max component initial, final = 0.105143 0.000172994 Final line search alpha, max atom move = 1 0.000172994 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15502 | 0.15502 | 0.15502 | 0.0 | 81.37 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 7.78 Comm | 0.0057688 | 0.0057688 | 0.0057688 | 0.0 | 3.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.08 Other | | 0.0147 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 64842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64842 -521.21318 -521.21318 113.03557 80.85077 116.35931 141.89664 -521.21318 0 64900 -521.21325 -521.21325 -3.0133527 -7.1595272 -4.747095 2.8665642 -521.21325 0 65000 -521.21325 -521.21325 0.031462119 0.079545251 0.0059327619 0.0089083446 -521.21325 0 65100 -521.21325 -521.21325 0.0095524818 0.011839542 -0.0058577511 0.022675655 -521.21325 0 65200 -521.21325 -521.21325 -0.020822321 -0.021790358 -0.022328872 -0.018347732 -521.21325 0 65224 -521.21325 -521.21325 -5.3814459e-06 -4.7670455e-05 -6.1779282e-05 9.3305399e-05 -521.21325 0 Loop time of 0.422526 on 1 procs for 382 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 = -521.213175098 -521.213252483 -521.213252483 Force two-norm initial, final = 0.153374 3.57663e-07 Force max component initial, final = 0.106037 8.13369e-08 Final line search alpha, max atom move = 1 8.13369e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36164 | 0.36164 | 0.36164 | 0.0 | 85.59 Neigh | 0.012372 | 0.012372 | 0.012372 | 0.0 | 2.93 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 2.84 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.09 Other | | 0.03605 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 65224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65224 -521.20338 -521.20338 113.62962 80.711635 118.16192 142.01531 -521.20338 0 65300 -521.20346 -521.20346 13.072211 10.930428 10.88699 17.399215 -521.20346 0 65400 -521.20346 -521.20346 0.010413485 0.012197581 0.010904509 0.0081383657 -521.20346 0 65485 -521.20346 -521.20346 0.00048790229 0.0004697898 0.00045975673 0.00053416035 -521.20346 0 Loop time of 0.297288 on 1 procs for 261 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 = -521.203384224 -521.203462779 -521.203462779 Force two-norm initial, final = 0.154168 6.34952e-07 Force max component initial, final = 0.10613 3.99191e-07 Final line search alpha, max atom move = 1 3.99191e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25199 | 0.25199 | 0.25199 | 0.0 | 84.76 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 3.87 Comm | 0.0085003 | 0.0085003 | 0.0085003 | 0.0 | 2.86 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.09 Other | | 0.02494 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65485 -521.19391 -521.19391 113.52049 80.16598 119.02451 141.37098 -521.19391 0 65500 -521.19398 -521.19398 3.8241825 3.8450182 3.24725 4.3802794 -521.19398 0 65600 -521.19399 -521.19399 -0.17324161 0.218035 -0.13621781 -0.60154201 -521.19399 0 65700 -521.19399 -521.19399 -0.064841522 0.083283309 -0.011680331 -0.26612754 -521.19399 0 65800 -521.19399 -521.19399 -0.042781163 -0.065736938 -0.091830326 0.029223775 -521.19399 0 65900 -521.19399 -521.19399 -5.4353542e-07 -1.1569265e-05 -2.5202283e-05 3.5140942e-05 -521.19399 0 66000 -521.19399 -521.19399 -3.8542752e-07 -3.4079872e-07 -3.665404e-07 -4.4894344e-07 -521.19399 0 66030 -521.19399 -521.19399 -6.701287e-11 1.0509427e-09 4.2832097e-09 -5.535191e-09 -521.19399 0 Loop time of 0.589218 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.193911943 -521.193990779 -521.193990779 Force two-norm initial, final = 0.154022 9.88846e-12 Force max component initial, final = 0.105653 4.13676e-12 Final line search alpha, max atom move = 1 4.13676e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50477 | 0.50477 | 0.50477 | 0.0 | 85.67 Neigh | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.88 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.85 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.05006 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66030 -521.1848 -521.1848 112.60302 78.968438 118.95984 139.88077 -521.1848 0 66100 -521.18487 -521.18487 3.7166827 5.3203623 5.1449277 0.68475811 -521.18487 0 66200 -521.18487 -521.18487 -0.29455691 -0.53125429 -0.29209251 -0.060323921 -521.18487 0 66300 -521.18487 -521.18487 -0.01334368 -0.020876725 0.0095679285 -0.028722243 -521.18487 0 66322 -521.18487 -521.18487 -0.020055774 -0.044645968 -0.021622543 0.0061011902 -521.18487 0 Loop time of 0.31682 on 1 procs for 292 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 = -521.184795817 -521.184874061 -521.184874061 Force two-norm initial, final = 0.152823 3.74864e-05 Force max component initial, final = 0.104544 3.33687e-05 Final line search alpha, max atom move = 1 3.33687e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26581 | 0.26581 | 0.26581 | 0.0 | 83.90 Neigh | 0.014872 | 0.014872 | 0.014872 | 0.0 | 4.69 Comm | 0.0094414 | 0.0094414 | 0.0094414 | 0.0 | 2.98 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.09 Other | | 0.02636 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 66322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66322 -521.17607 -521.17607 110.8866 77.085979 117.98498 137.58883 -521.17607 0 66400 -521.17614 -521.17614 0.97648842 0.75248984 0.99511246 1.181863 -521.17614 0 66500 -521.17614 -521.17614 0.0028609938 0.0014181338 0.0027711222 0.0043937254 -521.17614 0 66589 -521.17614 -521.17614 0.0013499982 0.0012639739 0.00057271632 0.0022133044 -521.17614 0 Loop time of 0.283968 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.176066228 -521.176143013 -521.176143013 Force two-norm initial, final = 0.150593 2.18868e-06 Force max component initial, final = 0.102835 1.65427e-06 Final line search alpha, max atom move = 1 1.65427e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23706 | 0.23706 | 0.23706 | 0.0 | 83.48 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 5.47 Comm | 0.0084496 | 0.0084496 | 0.0084496 | 0.0 | 2.98 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.08 Other | | 0.02265 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 66589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66589 -521.16775 -521.16775 108.47875 74.686545 116.21909 134.5306 -521.16775 0 66600 -521.16781 -521.16781 -20.134531 18.376863 -7.8257655 -70.954691 -521.16781 0 66700 -521.16782 -521.16782 1.3064422 1.2921002 1.1839557 1.4432707 -521.16782 0 66800 -521.16782 -521.16782 -0.0030247068 -0.050921014 -0.026360195 0.068207088 -521.16782 0 66900 -521.16782 -521.16782 0.0071510469 0.036194561 0.064379604 -0.079121024 -521.16782 0 67000 -521.16782 -521.16782 0.0012653766 -0.00090522671 0.0090247613 -0.0043234048 -521.16782 0 67100 -521.16782 -521.16782 -2.6154762e-08 5.8672927e-07 -5.3848641e-07 -1.2670715e-07 -521.16782 0 67200 -521.16782 -521.16782 -1.9032717e-08 5.7996138e-08 -7.4848292e-08 -4.0245998e-08 -521.16782 0 67249 -521.16782 -521.16782 1.2424876e-08 1.7161218e-08 1.0105074e-08 1.0008335e-08 -521.16782 0 Loop time of 0.693725 on 1 procs for 660 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 = -521.167746507 -521.167821065 -521.167821065 Force two-norm initial, final = 0.147451 2.1658e-11 Force max component initial, final = 0.100554 1.28275e-11 Final line search alpha, max atom move = 1 1.28275e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60111 | 0.60111 | 0.60111 | 0.0 | 86.65 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 2.01 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 2.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05819 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67249 -521.15985 -521.15985 105.37586 71.682506 113.66331 130.78176 -521.15985 0 67300 -521.15992 -521.15992 -3.2080454 -1.7837676 -5.2357516 -2.6046172 -521.15992 0 67400 -521.15993 -521.15993 0.011870628 0.14793555 -0.29240392 0.18008025 -521.15993 0 67439 -521.15993 -521.15993 0.027908324 0.01313837 0.090907463 -0.020320861 -521.15993 0 Loop time of 0.209836 on 1 procs for 190 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 = -521.159853448 -521.159925047 -521.159925047 Force two-norm initial, final = 0.143414 8.52897e-05 Force max component initial, final = 0.0977561 6.79531e-05 Final line search alpha, max atom move = 1 6.79531e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17041 | 0.17041 | 0.17041 | 0.0 | 81.21 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 7.84 Comm | 0.006372 | 0.006372 | 0.006372 | 0.0 | 3.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.09 Other | | 0.01639 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 67439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67439 -521.1524 -521.1524 101.70479 68.202867 110.51124 126.40025 -521.1524 0 67500 -521.15246 -521.15246 -35.72785 -35.565258 -35.324593 -36.293698 -521.15246 0 67600 -521.15247 -521.15247 0.015326091 0.14702444 -0.045982418 -0.05506375 -521.15247 0 67700 -521.15247 -521.15247 0.018883501 0.032275558 0.014488379 0.009886565 -521.15247 0 67800 -521.15247 -521.15247 0.061549891 0.06299621 0.057121228 0.064532235 -521.15247 0 67900 -521.15247 -521.15247 4.4345536e-06 2.751703e-06 7.0132403e-06 3.5387176e-06 -521.15247 0 68000 -521.15247 -521.15247 -5.693042e-08 3.4154263e-07 -2.1220337e-07 -3.0013052e-07 -521.15247 0 68027 -521.15247 -521.15247 6.1898411e-08 8.3767169e-08 4.9085957e-08 5.2842107e-08 -521.15247 0 Loop time of 0.628679 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.152397694 -521.152465687 -521.152465687 Force two-norm initial, final = 0.138639 8.51232e-11 Force max component initial, final = 0.0944851 6.2619e-11 Final line search alpha, max atom move = 1 6.2619e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54674 | 0.54674 | 0.54674 | 0.0 | 86.97 Neigh | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 1.58 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 2.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05355 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 68027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68027 -521.14538 -521.14538 97.459921 64.282396 106.5726 121.52476 -521.14538 0 68100 -521.14545 -521.14545 3.2514142 6.2624853 0.16851465 3.3232426 -521.14545 0 68200 -521.14545 -521.14545 0.76111646 0.24112882 1.0001146 1.0421059 -521.14545 0 68300 -521.14545 -521.14545 0.20897689 0.080518499 0.56789399 -0.021481812 -521.14545 0 68400 -521.14545 -521.14545 0.027684036 0.026783703 0.031948259 0.024320146 -521.14545 0 68500 -521.14545 -521.14545 2.4633856e-05 0.0014427054 -0.0010158486 -0.00035295514 -521.14545 0 68600 -521.14545 -521.14545 2.280502e-07 -1.0877888e-07 1.0111558e-06 -2.1822628e-07 -521.14545 0 68678 -521.14545 -521.14545 2.9763019e-08 3.1678447e-08 2.7808641e-08 2.9801968e-08 -521.14545 0 Loop time of 0.686631 on 1 procs for 651 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 = -521.145384216 -521.145448165 -521.145448165 Force two-norm initial, final = 0.133122 4.39564e-11 Force max component initial, final = 0.0908444 2.36817e-11 Final line search alpha, max atom move = 1 2.36817e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59924 | 0.59924 | 0.59924 | 0.0 | 87.27 Neigh | 0.0091577 | 0.0091577 | 0.0091577 | 0.0 | 1.33 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 2.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.09 Other | | 0.05833 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 68678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68678 -521.13881 -521.13881 92.811555 60.04581 102.20854 116.18032 -521.13881 0 68700 -521.13887 -521.13887 18.469333 -23.059039 47.926951 30.540088 -521.13887 0 68800 -521.13887 -521.13887 1.8970241 -0.071825605 2.6372084 3.1256895 -521.13887 0 68900 -521.13887 -521.13887 2.154283 0.44507682 2.8531805 3.1645916 -521.13887 0 69000 -521.13887 -521.13887 1.2859499 1.8707689 1.5053834 0.48169748 -521.13887 0 69100 -521.13887 -521.13887 0.220333 0.37583978 0.26334032 0.021818889 -521.13887 0 69200 -521.13887 -521.13887 0.04338207 0.088739672 0.010263313 0.031143226 -521.13887 0 69300 -521.13887 -521.13887 0.014509827 0.015685096 0.013897428 0.013946958 -521.13887 0 69400 -521.13887 -521.13887 5.4125724e-07 2.3360902e-05 5.6300235e-05 -7.8037366e-05 -521.13887 0 69500 -521.13887 -521.13887 -6.2274422e-09 -1.3074901e-07 3.4719919e-07 -2.3513251e-07 -521.13887 0 69600 -521.13887 -521.13887 -2.4201349e-09 2.1282511e-09 -4.6865917e-09 -4.7020641e-09 -521.13887 0 69616 -521.13887 -521.13887 2.6209934e-09 -2.580148e-09 3.7045807e-09 6.7385477e-09 -521.13887 0 Loop time of 0.993268 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 = -521.138813289 -521.138872777 -521.138872777 Force two-norm initial, final = 0.127079 6.96053e-12 Force max component initial, final = 0.0868527 5.03759e-12 Final line search alpha, max atom move = 1 5.03759e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87541 | 0.87541 | 0.87541 | 0.0 | 88.13 Neigh | 0.0030198 | 0.0030198 | 0.0030198 | 0.0 | 0.30 Comm | 0.027112 | 0.027112 | 0.027112 | 0.0 | 2.73 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.10 Other | | 0.08657 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 69616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69616 -521.13268 -521.13268 87.817433 55.565906 97.414617 110.47178 -521.13268 0 69700 -521.13273 -521.13273 -2.7905803 -3.0167461 -4.0343252 -1.3206697 -521.13273 0 69800 -521.13273 -521.13273 -1.6366921 -2.6890653 -2.4017394 0.1807283 -521.13273 0 69900 -521.13273 -521.13273 -1.5234025 -2.7580605 -1.1031891 -0.70895787 -521.13273 0 70000 -521.13274 -521.13274 -0.081161736 -0.032947838 -0.13938418 -0.071153195 -521.13274 0 70100 -521.13274 -521.13274 -0.019809826 -0.022856392 -0.020606851 -0.015966235 -521.13274 0 70200 -521.13274 -521.13274 -1.2912622e-05 -9.0269617e-05 9.0092499e-05 -3.8560749e-05 -521.13274 0 70300 -521.13274 -521.13274 1.7095875e-06 2.0309317e-06 -8.4832217e-07 3.9461528e-06 -521.13274 0 70373 -521.13274 -521.13274 -6.1515523e-09 -4.7238494e-09 -1.0426461e-08 -3.3043469e-09 -521.13274 0 Loop time of 0.777071 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 = -521.132680831 -521.1327356 -521.1327356 Force two-norm initial, final = 0.120585 1.3482e-11 Force max component initial, final = 0.0825884 7.79499e-12 Final line search alpha, max atom move = 1 7.79499e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68397 | 0.68397 | 0.68397 | 0.0 | 88.02 Neigh | 0.0051711 | 0.0051711 | 0.0051711 | 0.0 | 0.67 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.75 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.06575 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 70373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70373 -521.12698 -521.12698 82.561065 50.92698 92.275222 104.48099 -521.12698 0 70400 -521.12703 -521.12703 -3.4893998 -7.8183803 -9.9735632 7.3237441 -521.12703 0 70500 -521.12703 -521.12703 -2.6679917 -2.8678168 -4.514346 -0.6218123 -521.12703 0 70600 -521.12703 -521.12703 -2.1847028 -1.0585415 -2.0556996 -3.4398674 -521.12703 0 70700 -521.12703 -521.12703 -1.0347577 -0.21069246 -1.5122952 -1.3812853 -521.12703 0 70800 -521.12703 -521.12703 0.015002552 0.012924046 0.020973979 0.011109631 -521.12703 0 70900 -521.12703 -521.12703 0.0023411883 -0.0060852943 0.0086065208 0.0045023383 -521.12703 0 70935 -521.12703 -521.12703 -0.019229345 -0.0014300113 -0.052036676 -0.0042213462 -521.12703 0 Loop time of 0.599008 on 1 procs for 562 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 = -521.126979257 -521.127029165 -521.127029165 Force two-norm initial, final = 0.113746 4.14085e-05 Force max component initial, final = 0.0781126 3.89048e-05 Final line search alpha, max atom move = 1 3.89048e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52043 | 0.52043 | 0.52043 | 0.0 | 86.88 Neigh | 0.010529 | 0.010529 | 0.010529 | 0.0 | 1.76 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.80 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.0506 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 70935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70935 -521.1217 -521.1217 77.100919 46.207921 86.817638 98.277199 -521.1217 0 71000 -521.12174 -521.12174 -1.2592303 9.0220583 -9.1941768 -3.6055725 -521.12174 0 71067 -521.12174 -521.12174 0.36856407 0.64997279 0.25508178 0.20063765 -521.12174 0 Loop time of 0.153993 on 1 procs for 132 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.121698108 -521.121743117 -521.121743117 Force two-norm initial, final = 0.106635 0.00056013 Force max component initial, final = 0.0734771 0.000485969 Final line search alpha, max atom move = 1 0.000485969 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12599 | 0.12599 | 0.12599 | 0.0 | 81.82 Neigh | 0.010382 | 0.010382 | 0.010382 | 0.0 | 6.74 Comm | 0.004771 | 0.004771 | 0.004771 | 0.0 | 3.10 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.09 Other | | 0.0127 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 71067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71067 -521.11682 -521.11682 71.935101 42.136126 81.527197 92.14198 -521.11682 0 71100 -521.11686 -521.11686 15.380669 17.686554 19.773589 8.6818628 -521.11686 0 71200 -521.11686 -521.11686 0.036072371 0.18454146 -0.19105702 0.11473268 -521.11686 0 71300 -521.11686 -521.11686 -0.29410343 -0.25750166 -0.30188248 -0.32292616 -521.11686 0 71400 -521.11686 -521.11686 0.00091392356 0.0020454931 -0.0051938283 0.0058901059 -521.11686 0 71500 -521.11686 -521.11686 1.0543171e-06 5.0712814e-07 1.2099792e-06 1.445844e-06 -521.11686 0 71559 -521.11686 -521.11686 -5.7830627e-09 -2.8297034e-09 -2.3903145e-09 -1.212917e-08 -521.11686 0 Loop time of 0.534964 on 1 procs for 492 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 = -521.116824509 -521.116864884 -521.116864884 Force two-norm initial, final = 0.0997992 2.17936e-11 Force max component initial, final = 0.0688924 9.06879e-12 Final line search alpha, max atom move = 1 9.06879e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46534 | 0.46534 | 0.46534 | 0.0 | 86.99 Neigh | 0.0083544 | 0.0083544 | 0.0083544 | 0.0 | 1.56 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04571 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 71559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71559 -521.11234 -521.11234 65.964613 36.824292 75.548789 85.520758 -521.11234 0 71600 -521.11238 -521.11238 0.26939456 0.56781667 0.74509041 -0.5047234 -521.11238 0 71700 -521.11238 -521.11238 -0.26983989 -0.31501789 -0.019351877 -0.47514991 -521.11238 0 71800 -521.11238 -521.11238 -0.31416307 0.1367989 -0.44346844 -0.63581967 -521.11238 0 71900 -521.11238 -521.11238 -0.35215155 -0.37373225 0.039429246 -0.72215164 -521.11238 0 72000 -521.11238 -521.11238 2.0716395e-05 0.00011335089 0.00014162723 -0.00019282893 -521.11238 0 72100 -521.11238 -521.11238 -4.0739761e-07 2.8552212e-06 2.4394138e-06 -6.5168278e-06 -521.11238 0 72200 -521.11238 -521.11238 -5.9460379e-08 -4.0425991e-07 -2.4866816e-07 4.7454693e-07 -521.11238 0 72262 -521.11238 -521.11238 6.7513934e-09 -9.1231602e-09 4.1488439e-10 2.8962456e-08 -521.11238 0 Loop time of 0.753199 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.112344674 -521.112380169 -521.112380169 Force two-norm initial, final = 0.0921084 2.55462e-11 Force max component initial, final = 0.0639438 2.16554e-11 Final line search alpha, max atom move = 1 2.16554e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 87.70 Neigh | 0.0059936 | 0.0059936 | 0.0059936 | 0.0 | 0.80 Comm | 0.020654 | 0.020654 | 0.020654 | 0.0 | 2.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.06514 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 72262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72262 -521.10824 -521.10824 60.367403 32.27749 69.759593 79.065127 -521.10824 0 72300 -521.10827 -521.10827 0.030238271 -0.700869 0.79109793 0.00048587913 -521.10827 0 72400 -521.10827 -521.10827 0.16062474 0.32251254 0.12978007 0.029581611 -521.10827 0 72500 -521.10827 -521.10827 0.04000588 0.010816163 0.0090288901 0.10017259 -521.10827 0 72600 -521.10827 -521.10827 0.056210432 0.010479099 0.16064725 -0.0024950553 -521.10827 0 72700 -521.10827 -521.10827 0.0003261474 -0.0015424091 0.00027287944 0.0022479719 -521.10827 0 72712 -521.10827 -521.10827 4.8008042e-05 -0.00027886392 0.00062053167 -0.00019764363 -521.10827 0 Loop time of 0.484104 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.108242543 -521.108273561 -521.108273561 Force two-norm initial, final = 0.0847869 6.99057e-07 Force max component initial, final = 0.0591187 4.63992e-07 Final line search alpha, max atom move = 1 4.63992e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42242 | 0.42242 | 0.42242 | 0.0 | 87.26 Neigh | 0.0063498 | 0.0063498 | 0.0063498 | 0.0 | 1.31 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.78 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.04131 | | | 8.53 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 = 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 : 72712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72712 -521.1045 -521.1045 54.821974 27.89359 63.957933 72.614398 -521.1045 0 72800 -521.10453 -521.10453 2.2338511 2.4423193 1.1647851 3.094449 -521.10453 0 72900 -521.10453 -521.10453 0.81018723 0.59074087 1.2804827 0.55933806 -521.10453 0 73000 -521.10453 -521.10453 0.59076677 0.55064096 0.78996129 0.43169807 -521.10453 0 73100 -521.10453 -521.10453 -0.012934444 0.0014216657 -0.034559614 -0.0056653843 -521.10453 0 73200 -521.10453 -521.10453 -0.032569182 -0.0038889578 -0.12807597 0.034257384 -521.10453 0 73300 -521.10453 -521.10453 0.026026689 0.028861443 0.03417046 0.015048166 -521.10453 0 73400 -521.10453 -521.10453 0.045486245 0.049352072 0.091397431 -0.0042907684 -521.10453 0 73500 -521.10453 -521.10453 0.00076645258 0.0011464118 0.00029688605 0.00085605987 -521.10453 0 73600 -521.10453 -521.10453 -1.2039751e-07 -1.50818e-07 -7.702585e-08 -1.3334869e-07 -521.10453 0 73630 -521.10453 -521.10453 -1.110707e-08 -5.0267499e-09 2.4450373e-08 -5.2744833e-08 -521.10453 0 Loop time of 0.967586 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.104502163 -521.104528965 -521.104528965 Force two-norm initial, final = 0.0775157 4.6155e-11 Force max component initial, final = 0.0542968 3.94398e-11 Final line search alpha, max atom move = 1 3.94398e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85222 | 0.85222 | 0.85222 | 0.0 | 88.08 Neigh | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 0.46 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 2.75 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.08312 | | | 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: 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 : 73630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73630 -521.10111 -521.10111 49.367576 23.71312 58.189077 66.200532 -521.10111 0 73700 -521.10113 -521.10113 0.87012345 0.65935457 0.81802881 1.132987 -521.10113 0 73800 -521.10113 -521.10113 0.66686148 1.1180716 0.59195196 0.29056086 -521.10113 0 73900 -521.10113 -521.10113 0.93338552 0.29825525 1.6961518 0.80574954 -521.10113 0 74000 -521.10113 -521.10113 2.7981185 2.5079045 2.5246421 3.3618089 -521.10113 0 74100 -521.10113 -521.10113 0.00032602604 0.00034087123 -4.4773966e-05 0.00068198086 -521.10113 0 74200 -521.10113 -521.10113 2.1622987e-05 -9.368367e-06 3.9351781e-05 3.4885546e-05 -521.10113 0 74251 -521.10113 -521.10113 -5.11239e-05 4.1263881e-05 -0.0001558744 -3.8761181e-05 -521.10113 0 Loop time of 0.647228 on 1 procs for 621 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 = -521.101107134 -521.101130019 -521.101130019 Force two-norm initial, final = 0.0703427 1.24705e-07 Force max component initial, final = 0.0495021 1.16558e-07 Final line search alpha, max atom move = 1 1.16558e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 88.21 Neigh | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 0.40 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.0553 | | | 8.54 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: 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 : 74251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74251 -521.09804 -521.09804 44.036377 19.767165 52.495607 59.846359 -521.09804 0 74300 -521.09806 -521.09806 -0.27200448 0.70623196 1.6211424 -3.1433878 -521.09806 0 74400 -521.09806 -521.09806 -0.74489011 -0.22395724 -0.48983354 -1.5208796 -521.09806 0 74500 -521.09806 -521.09806 -0.013827377 -0.16351988 0.50850937 -0.38647162 -521.09806 0 74600 -521.09806 -521.09806 0.31149588 0.17249398 0.26941579 0.49257788 -521.09806 0 74700 -521.09806 -521.09806 0.025648577 0.031826472 0.023146514 0.021972745 -521.09806 0 74800 -521.09806 -521.09806 0.0058077979 0.033477977 -0.011192972 -0.0048616111 -521.09806 0 74900 -521.09806 -521.09806 0.0090229445 0.030574133 0.0037202152 -0.0072255144 -521.09806 0 75000 -521.09806 -521.09806 -0.0010640375 -0.0014680737 0.0010780833 -0.002802122 -521.09806 0 75100 -521.09806 -521.09806 4.3438254e-08 -5.0343048e-08 1.8686509e-08 1.619713e-07 -521.09806 0 75127 -521.09806 -521.09806 4.8802281e-09 3.0649916e-08 -3.1628133e-08 1.5618902e-08 -521.09806 0 Loop time of 0.919023 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.098041159 -521.098060452 -521.098060452 Force two-norm initial, final = 0.0633067 3.88512e-11 Force max component initial, final = 0.0447517 2.3651e-11 Final line search alpha, max atom move = 1 2.3651e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80095 | 0.80095 | 0.80095 | 0.0 | 87.15 Neigh | 0.013483 | 0.013483 | 0.013483 | 0.0 | 1.47 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 2.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.07783 | | | 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: 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 = 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 : 75127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75127 -521.09529 -521.09529 38.854939 16.081977 46.912509 53.570329 -521.09529 0 75200 -521.0953 -521.0953 -0.2005569 -0.16262064 -0.19590207 -0.24314798 -521.0953 0 75300 -521.0953 -521.0953 0.16150094 0.15866285 0.16645527 0.15938469 -521.0953 0 75400 -521.0953 -521.0953 -0.014131156 -0.011299781 -0.038506106 0.0074124185 -521.0953 0 75500 -521.0953 -521.0953 -0.028328034 -0.065194195 -0.0043816479 -0.015408259 -521.0953 0 75600 -521.0953 -521.0953 -2.2825116e-05 -1.3234319e-05 -1.9297412e-05 -3.5943618e-05 -521.0953 0 75700 -521.0953 -521.0953 1.2564597e-06 1.1283687e-06 1.2386034e-06 1.402407e-06 -521.0953 0 75772 -521.0953 -521.0953 7.2511791e-09 9.1649011e-09 -4.7727725e-09 1.7361409e-08 -521.0953 0 Loop time of 0.670452 on 1 procs for 645 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 = -521.095288351 -521.095304391 -521.095304391 Force two-norm initial, final = 0.0564394 2.42153e-11 Force max component initial, final = 0.0400594 1.29828e-11 Final line search alpha, max atom move = 1 1.29828e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58948 | 0.58948 | 0.58948 | 0.0 | 87.92 Neigh | 0.0041547 | 0.0041547 | 0.0041547 | 0.0 | 0.62 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 2.80 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.05726 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 75772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75772 -521.09283 -521.09283 33.846749 12.681237 41.473208 47.385803 -521.09283 0 75800 -521.09285 -521.09285 1.7636048 0.26255567 -0.59239307 5.6206519 -521.09285 0 75900 -521.09285 -521.09285 -0.19372598 -0.17185652 -0.37339209 -0.035929333 -521.09285 0 76000 -521.09285 -521.09285 -0.23402311 -0.18884551 -0.44315992 -0.070063903 -521.09285 0 76100 -521.09285 -521.09285 -0.25747172 -0.41023042 -0.4192727 0.057087955 -521.09285 0 76200 -521.09285 -521.09285 0.030667854 -0.03701974 0.040319474 0.088703829 -521.09285 0 76300 -521.09285 -521.09285 2.0859537e-05 2.8196627e-05 3.695219e-05 -2.5702059e-06 -521.09285 0 76400 -521.09285 -521.09285 1.7631655e-07 -1.3821642e-06 2.2085203e-07 1.6902618e-06 -521.09285 0 76439 -521.09285 -521.09285 7.1895219e-09 1.4129199e-08 -9.8862019e-08 1.0630139e-07 -521.09285 0 Loop time of 0.668885 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 = -521.092833491 -521.092846625 -521.092846625 Force two-norm initial, final = 0.0497676 1.2521e-10 Force max component initial, final = 0.0354353 7.94929e-11 Final line search alpha, max atom move = 1 7.94929e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59015 | 0.59015 | 0.59015 | 0.0 | 88.23 Neigh | 0.0034571 | 0.0034571 | 0.0034571 | 0.0 | 0.52 Comm | 0.018321 | 0.018321 | 0.018321 | 0.0 | 2.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.05618 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 76439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76439 -521.09066 -521.09066 29.031643 9.5839528 36.205912 41.305064 -521.09066 0 76500 -521.09067 -521.09067 0.72409177 3.6849489 0.93559922 -2.4482728 -521.09067 0 76600 -521.09067 -521.09067 -0.01001078 -0.19559504 -0.0046352409 0.17019794 -521.09067 0 76630 -521.09067 -521.09067 -0.032753329 -0.081415832 -0.073499338 0.056655184 -521.09067 0 Loop time of 0.21382 on 1 procs for 191 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 = -521.090662251 -521.090672826 -521.090672826 Force two-norm initial, final = 0.0433144 9.48173e-05 Force max component initial, final = 0.0308886 6.0885e-05 Final line search alpha, max atom move = 1 6.0885e-05 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18541 | 0.18541 | 0.18541 | 0.0 | 86.72 Neigh | 0.0037439 | 0.0037439 | 0.0037439 | 0.0 | 1.75 Comm | 0.0059643 | 0.0059643 | 0.0059643 | 0.0 | 2.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.10 Other | | 0.01845 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 76630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76630 -521.08876 -521.08876 24.395804 6.7282913 31.065082 35.39404 -521.08876 0 76700 -521.08877 -521.08877 0.078595563 0.2616985 0.0041854548 -0.030097264 -521.08877 0 76800 -521.08877 -521.08877 -0.10878959 -0.098285873 -0.080176514 -0.14790639 -521.08877 0 76900 -521.08877 -521.08877 -0.0052606003 -0.0094613508 -0.0036416218 -0.0026788283 -521.08877 0 77000 -521.08877 -521.08877 0.038760507 -0.022427646 -0.0080033889 0.14671255 -521.08877 0 77100 -521.08877 -521.08877 -1.4393015e-06 -3.9961278e-07 4.4930094e-05 -4.8848386e-05 -521.08877 0 77200 -521.08877 -521.08877 -3.3480706e-07 -3.447094e-07 -3.7692551e-07 -2.8278627e-07 -521.08877 0 77268 -521.08877 -521.08877 3.5825682e-09 -1.9420702e-09 3.9354628e-09 8.7543121e-09 -521.08877 0 Loop time of 0.655278 on 1 procs for 638 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 = -521.088761397 -521.088769735 -521.088769735 Force two-norm initial, final = 0.037088 2.09743e-11 Force max component initial, final = 0.0264686 6.54672e-12 Final line search alpha, max atom move = 1 6.54672e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57761 | 0.57761 | 0.57761 | 0.0 | 88.15 Neigh | 0.0035236 | 0.0035236 | 0.0035236 | 0.0 | 0.54 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05544 | | | 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: 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 : 77268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77268 -521.08712 -521.08712 20.055887 4.3779409 26.294441 29.495279 -521.08712 0 77300 -521.08713 -521.08713 2.6308912 1.2569016 -0.28814574 6.9239175 -521.08713 0 77400 -521.08713 -521.08713 0.23954266 0.73857173 0.2228291 -0.24277285 -521.08713 0 77500 -521.08713 -521.08713 -0.051444659 0.32359348 -0.5613336 0.083406142 -521.08713 0 77600 -521.08713 -521.08713 0.21507114 0.1161315 0.34255791 0.186524 -521.08713 0 77700 -521.08713 -521.08713 -0.0032436561 -0.0053810815 -0.0035638173 -0.00078606953 -521.08713 0 77800 -521.08713 -521.08713 7.1890014e-07 1.7406778e-05 5.4078906e-06 -2.0657968e-05 -521.08713 0 77900 -521.08713 -521.08713 1.9872315e-08 3.2236544e-08 -1.0925245e-08 3.8305646e-08 -521.08713 0 77932 -521.08713 -521.08713 3.2735078e-08 5.1691771e-08 2.1816003e-08 2.469746e-08 -521.08713 0 Loop time of 0.711839 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.087118844 -521.087125318 -521.087125318 Force two-norm initial, final = 0.0311498 4.61471e-11 Force max component initial, final = 0.0220576 3.86573e-11 Final line search alpha, max atom move = 1 3.86573e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62682 | 0.62682 | 0.62682 | 0.0 | 88.06 Neigh | 0.0026569 | 0.0026569 | 0.0026569 | 0.0 | 0.37 Comm | 0.019625 | 0.019625 | 0.019625 | 0.0 | 2.76 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.06194 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 77932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77932 -521.08572 -521.08572 15.932289 2.3091254 21.698956 23.788786 -521.08572 0 78000 -521.08573 -521.08573 0.67190434 -0.21394401 1.8016636 0.42799346 -521.08573 0 78100 -521.08573 -521.08573 0.44524763 0.32708486 1.4906581 -0.48200012 -521.08573 0 78200 -521.08573 -521.08573 0.18040737 0.43796737 0.24926426 -0.14600953 -521.08573 0 78300 -521.08573 -521.08573 0.0030842687 -0.053931852 0.070572865 -0.0073882066 -521.08573 0 78392 -521.08573 -521.08573 -3.7209373e-05 6.6106505e-05 -0.00022354623 4.5811604e-05 -521.08573 0 Loop time of 0.480988 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.085723985 -521.085728895 -521.085728895 Force two-norm initial, final = 0.0254854 6.56829e-07 Force max component initial, final = 0.0177902 2.03977e-07 Final line search alpha, max atom move = 1 2.03977e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 88.17 Neigh | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.39 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.0413 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 78392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78392 -521.08457 -521.08457 12.077998 0.62633524 17.374037 18.233623 -521.08457 0 78400 -521.08457 -521.08457 -1.2194423 -0.94587634 -1.2202932 -1.4921573 -521.08457 0 78500 -521.08457 -521.08457 -0.071707108 -0.087703045 -0.017593427 -0.10982485 -521.08457 0 78600 -521.08457 -521.08457 -0.023021598 -0.010991925 -0.0090747442 -0.048998124 -521.08457 0 78700 -521.08457 -521.08457 -0.11019885 -0.13156253 -0.13886198 -0.060172054 -521.08457 0 78800 -521.08457 -521.08457 0.00025727538 -8.9787768e-05 0.0011495324 -0.00028791848 -521.08457 0 78900 -521.08457 -521.08457 -1.3812342e-07 1.8723888e-06 -6.3774926e-06 4.0907335e-06 -521.08457 0 78919 -521.08457 -521.08457 5.7661006e-07 5.7180288e-07 1.6079621e-07 9.9723108e-07 -521.08457 0 Loop time of 0.560074 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.084567589 -521.084571239 -521.084571239 Force two-norm initial, final = 0.0201424 8.86819e-10 Force max component initial, final = 0.0136359 7.45776e-10 Final line search alpha, max atom move = 1 7.45776e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49311 | 0.49311 | 0.49311 | 0.0 | 88.04 Neigh | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 0.45 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 2.74 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04848 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 78919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78919 -521.08364 -521.08364 8.4981347 -0.67080308 13.324078 12.841129 -521.08364 0 79000 -521.08364 -521.08364 -0.0099240884 -0.091245938 0.21088203 -0.14940835 -521.08364 0 79100 -521.08364 -521.08364 0.065509682 0.044336242 0.080993925 0.071198879 -521.08364 0 79200 -521.08364 -521.08364 0.061694446 0.10727091 0.074009229 0.0038032024 -521.08364 0 79300 -521.08364 -521.08364 0.00016366026 0.00063774524 7.0705699e-06 -0.00015383503 -521.08364 0 79400 -521.08364 -521.08364 -4.2932668e-08 3.8859593e-07 -4.8977276e-07 -2.7621167e-08 -521.08364 0 79493 -521.08364 -521.08364 -8.473333e-08 -3.2075239e-08 -1.0340351e-07 -1.1872124e-07 -521.08364 0 Loop time of 0.57841 on 1 procs for 574 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 = -521.083641971 -521.083644648 -521.083644648 Force two-norm initial, final = 0.0151675 1.22057e-10 Force max component initial, final = 0.00996441 8.87858e-11 Final line search alpha, max atom move = 1 8.87858e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 88.40 Neigh | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.30 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 2.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.04895 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 79493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79493 -521.08294 -521.08294 5.1239531 -1.6915443 9.4671385 7.596265 -521.08294 0 79500 -521.08294 -521.08294 4.630221 8.1562779 1.3574546 4.3769305 -521.08294 0 79600 -521.08294 -521.08294 0.003524336 -0.0025022748 0.013387856 -0.00031257313 -521.08294 0 79700 -521.08294 -521.08294 0.047222225 0.0098517271 0.0821298 0.049685148 -521.08294 0 79751 -521.08294 -521.08294 -0.0034194897 -0.0034299617 0.0029133124 -0.0097418197 -521.08294 0 Loop time of 0.277039 on 1 procs for 258 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 = -521.082940816 -521.082942787 -521.082942787 Force two-norm initial, final = 0.0106371 9.21456e-06 Force max component initial, final = 0.00708003 7.28545e-06 Final line search alpha, max atom move = 1 7.28545e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24433 | 0.24433 | 0.24433 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075235 | 0.0075235 | 0.0075235 | 0.0 | 2.72 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.09 Other | | 0.02487 | | | 8.98 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79751 -521.08246 -521.08246 1.9294207 -2.4762703 5.7854296 2.4791028 -521.08246 0 79800 -521.08246 -521.08246 -0.017676797 0.23555522 -0.14242197 -0.14616364 -521.08246 0 79900 -521.08246 -521.08246 -0.0028301107 0.029699732 -0.042060996 0.0038709325 -521.08246 0 80000 -521.08246 -521.08246 -7.003933e-07 -4.9997398e-05 2.8276411e-05 1.9619808e-05 -521.08246 0 80100 -521.08246 -521.08246 9.0571294e-09 1.0073775e-08 1.4501575e-08 2.5960377e-09 -521.08246 0 80170 -521.08246 -521.08246 -4.6528876e-09 2.0888096e-08 -2.5863872e-08 -8.9828871e-09 -521.08246 0 Loop time of 0.441912 on 1 procs for 419 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 = -521.082458975 -521.082460496 -521.082460496 Force two-norm initial, final = 0.00698307 3.36758e-11 Force max component initial, final = 0.00432666 1.93424e-11 Final line search alpha, max atom move = 1 1.93424e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39105 | 0.39105 | 0.39105 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03835 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80170 -521.08219 -521.08219 -1.1348698 -3.0772958 2.2442134 -2.5715269 -521.08219 0 80200 -521.08219 -521.08219 -0.33212224 -0.33367358 -0.48072426 -0.18196888 -521.08219 0 80300 -521.08219 -521.08219 -0.1556781 -0.35191054 -0.20018228 0.085058512 -521.08219 0 80400 -521.08219 -521.08219 -0.095087596 0.0044897165 -0.1705964 -0.11915611 -521.08219 0 80500 -521.08219 -521.08219 -0.012327132 -0.019006921 0.0038260143 -0.02180049 -521.08219 0 80600 -521.08219 -521.08219 8.2045991e-08 -6.3319078e-06 8.9904636e-06 -2.4124178e-06 -521.08219 0 80636 -521.08219 -521.08219 8.966371e-07 1.6337382e-06 3.2095408e-07 7.3521905e-07 -521.08219 0 Loop time of 0.482914 on 1 procs for 466 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 = -521.082192586 -521.082193898 -521.082193898 Force two-norm initial, final = 0.00566459 1.38919e-09 Force max component initial, final = 0.00230137 1.2218e-09 Final line search alpha, max atom move = 1 1.2218e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42744 | 0.42744 | 0.42744 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 2.72 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04174 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80636 -521.08214 -521.08214 -4.1945602 -3.6615981 -1.2490693 -7.6730133 -521.08214 0 80700 -521.08214 -521.08214 -0.26997745 -0.20321633 -0.20238598 -0.40433004 -521.08214 0 80800 -521.08214 -521.08214 -0.50436621 -0.58027437 -1.2559641 0.32313981 -521.08214 0 80900 -521.08214 -521.08214 -0.2393344 -0.18154193 -0.075959965 -0.46050132 -521.08214 0 81000 -521.08214 -521.08214 -0.064167994 -0.037641734 -0.059494427 -0.095367821 -521.08214 0 81088 -521.08214 -521.08214 -0.0011324234 -0.0015249314 0.00023771858 -0.0021100573 -521.08214 0 Loop time of 0.509339 on 1 procs for 452 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 = -521.082138911 -521.082140255 -521.082140255 Force two-norm initial, final = 0.00785016 2.40417e-06 Force max component initial, final = 0.00573829 1.57801e-06 Final line search alpha, max atom move = 1 1.57801e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44803 | 0.44803 | 0.44803 | 0.0 | 87.96 Neigh | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.24 Comm | 0.014072 | 0.014072 | 0.014072 | 0.0 | 2.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.10 Other | | 0.04544 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 81088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81088 -521.0823 -521.0823 -7.3344429 -4.3656964 -4.8000523 -12.83758 -521.0823 0 81100 -521.0823 -521.0823 -2.8085153 -2.1810737 -1.613965 -4.6305072 -521.0823 0 81200 -521.0823 -521.0823 -0.082416052 -0.11638346 -0.12682247 -0.0040422254 -521.0823 0 81300 -521.0823 -521.0823 -0.083043084 -0.20745602 -0.0085758926 -0.033097336 -521.0823 0 81400 -521.0823 -521.0823 -0.086523715 -0.097236408 -0.14070087 -0.021633864 -521.0823 0 81500 -521.0823 -521.0823 0.0011323912 0.0018574891 -0.00074900418 0.0022886886 -521.0823 0 81600 -521.0823 -521.0823 0.0025524356 0.014309588 0.0099083378 -0.016560619 -521.0823 0 81700 -521.0823 -521.0823 0.00011383603 4.1621522e-05 0.00022944014 7.0446421e-05 -521.0823 0 81800 -521.0823 -521.0823 -4.5979993e-05 -4.9024284e-05 -3.8377188e-05 -5.0538507e-05 -521.0823 0 81900 -521.0823 -521.0823 1.3848301e-07 1.4131917e-07 1.3530102e-07 1.3882883e-07 -521.0823 0 Loop time of 0.832609 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.08229605 -521.082297662 -521.082297662 Force two-norm initial, final = 0.0117914 1.80473e-10 Force max component initial, final = 0.0096006 1.05685e-10 Final line search alpha, max atom move = 1 1.05685e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73232 | 0.73232 | 0.73232 | 0.0 | 87.95 Neigh | 0.0053668 | 0.0053668 | 0.0053668 | 0.0 | 0.64 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.75 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.07108 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 81900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81900 -521.08266 -521.08266 -10.602169 -5.2721837 -8.4780727 -18.05625 -521.08266 0 82000 -521.08267 -521.08267 -0.014280834 -0.019080465 -0.012741962 -0.011020076 -521.08267 0 82100 -521.08267 -521.08267 -0.046511495 -0.059512952 -0.088194937 0.008173404 -521.08267 0 82200 -521.08267 -521.08267 0.0015673165 0.0017848955 0.0015960901 0.001320964 -521.08267 0 82239 -521.08267 -521.08267 -6.0917464e-06 -0.00012888735 -1.4152145e-05 0.00012476426 -521.08267 0 Loop time of 0.390856 on 1 procs for 339 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 = -521.082663177 -521.082665305 -521.082665305 Force two-norm initial, final = 0.0163542 2.85871e-07 Force max component initial, final = 0.0135033 9.63874e-08 Final line search alpha, max atom move = 1 9.63874e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34182 | 0.34182 | 0.34182 | 0.0 | 87.45 Neigh | 0.002558 | 0.002558 | 0.002558 | 0.0 | 0.65 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 2.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.10 Other | | 0.0351 | | | 8.98 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: 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 : 82239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82239 -521.08324 -521.08324 -13.978683 -6.3627221 -12.268638 -23.30469 -521.08324 0 82300 -521.08324 -521.08324 0.83401643 0.76222549 1.2384772 0.50134661 -521.08324 0 82400 -521.08324 -521.08324 0.0020823642 -0.022066934 0.030109284 -0.0017952581 -521.08324 0 82500 -521.08324 -521.08324 6.2151181e-05 8.1072628e-05 -4.9667064e-05 0.00015504798 -521.08324 0 82600 -521.08324 -521.08324 3.4333062e-06 1.4389288e-05 -6.3769805e-06 2.2876112e-06 -521.08324 0 82700 -521.08324 -521.08324 7.7625801e-08 1.5196965e-07 5.9896534e-08 2.1011216e-08 -521.08324 0 82745 -521.08324 -521.08324 -5.4822097e-08 2.5378167e-08 -1.5179215e-07 -3.8052307e-08 -521.08324 0 Loop time of 0.519882 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.083240695 -521.083243587 -521.083243587 Force two-norm initial, final = 0.021192 1.21921e-10 Force max component initial, final = 0.0174282 1.13516e-10 Final line search alpha, max atom move = 1 1.13516e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 87.81 Neigh | 0.0037525 | 0.0037525 | 0.0037525 | 0.0 | 0.72 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 2.78 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.09 Other | | 0.04457 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 82745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82745 -521.08403 -521.08403 -17.467737 -7.6515886 -16.186487 -28.565135 -521.08403 0 82800 -521.08403 -521.08403 0.020826557 -0.49171136 0.70222097 -0.14802994 -521.08403 0 82900 -521.08403 -521.08403 0.50351233 0.45693723 0.76250889 0.29109086 -521.08403 0 83000 -521.08403 -521.08403 0.0741787 0.034531071 0.19672758 -0.0087225538 -521.08403 0 83100 -521.08403 -521.08403 -0.00016739273 0.0050473646 0.0015163476 -0.0070658904 -521.08403 0 83200 -521.08403 -521.08403 0.0001144574 -0.0036747705 0.004652798 -0.00063465526 -521.08403 0 83300 -521.08403 -521.08403 -3.1997556e-06 2.0790217e-05 4.2216086e-06 -3.4611093e-05 -521.08403 0 83400 -521.08403 -521.08403 -1.5861466e-05 -1.8284649e-05 -1.6083133e-05 -1.3216616e-05 -521.08403 0 83429 -521.08403 -521.08403 7.6559627e-08 1.9852571e-07 6.4860479e-08 -3.3707314e-08 -521.08403 0 Loop time of 0.716089 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.084030245 -521.084034154 -521.084034154 Force two-norm initial, final = 0.0262008 5.31762e-10 Force max component initial, final = 0.021362 1.48463e-10 Final line search alpha, max atom move = 1 1.48463e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63034 | 0.63034 | 0.63034 | 0.0 | 88.03 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.44 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 2.77 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.06189 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 83429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83429 -521.08504 -521.08504 -21.179471 -9.2894841 -20.33766 -33.91127 -521.08504 0 83500 -521.08504 -521.08504 2.9927771 3.7486729 1.7118808 3.5177775 -521.08504 0 83600 -521.08504 -521.08504 0.62913773 1.2379625 0.36851133 0.28093936 -521.08504 0 83700 -521.08504 -521.08504 0.31200725 0.25262792 0.2540796 0.42931423 -521.08504 0 83800 -521.08504 -521.08504 -0.14243124 -0.40359883 0.63523561 -0.6589305 -521.08504 0 83900 -521.08504 -521.08504 -0.025305701 -0.026207026 -0.013942687 -0.035767391 -521.08504 0 84000 -521.08504 -521.08504 -0.025378862 -0.14463795 -0.074943656 0.14344502 -521.08504 0 84100 -521.08504 -521.08504 -0.07182508 -0.076570099 -0.068368726 -0.070536416 -521.08504 0 84200 -521.08504 -521.08504 -0.00037142864 0.00080872052 0.00036421203 -0.0022872185 -521.08504 0 84300 -521.08504 -521.08504 -5.740298e-07 -6.6094946e-07 -4.4004623e-07 -6.210937e-07 -521.08504 0 84400 -521.08504 -521.08504 2.2520181e-08 2.4339147e-08 2.8791111e-08 1.4430286e-08 -521.08504 0 84416 -521.08504 -521.08504 1.6212441e-08 1.7605794e-08 1.6895619e-08 1.4135911e-08 -521.08504 0 Loop time of 1.0298 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.085035002 -521.085040198 -521.085040198 Force two-norm initial, final = 0.0314534 2.33554e-11 Force max component initial, final = 0.0253598 1.31659e-11 Final line search alpha, max atom move = 1 1.31659e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90941 | 0.90941 | 0.90941 | 0.0 | 88.31 Neigh | 0.0022528 | 0.0022528 | 0.0022528 | 0.0 | 0.22 Comm | 0.028311 | 0.028311 | 0.028311 | 0.0 | 2.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.10 Other | | 0.08861 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 84416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84416 -521.08626 -521.08626 -25.179788 -11.347823 -24.75893 -39.43261 -521.08626 0 84500 -521.08627 -521.08627 -1.2093301 -0.70347957 -0.39358248 -2.5309281 -521.08627 0 84600 -521.08627 -521.08627 -0.71298659 0.18810446 -0.79632435 -1.5307399 -521.08627 0 84700 -521.08627 -521.08627 -0.40932441 -0.10799666 -0.30590976 -0.8140668 -521.08627 0 84800 -521.08627 -521.08627 -0.0024198773 0.01338778 -0.0094587069 -0.011188705 -521.08627 0 84900 -521.08627 -521.08627 -1.4081206e-06 -1.361181e-05 6.7578749e-06 2.6295731e-06 -521.08627 0 85000 -521.08627 -521.08627 1.4086932e-09 2.1734435e-09 -2.8138321e-09 4.8664682e-09 -521.08627 0 85041 -521.08627 -521.08627 3.8551121e-09 -3.7442688e-09 8.1893734e-10 1.4490668e-08 -521.08627 0 Loop time of 0.653553 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.086259971 -521.086266743 -521.086266743 Force two-norm initial, final = 0.0370187 1.42746e-11 Force max component initial, final = 0.0294885 1.08364e-11 Final line search alpha, max atom move = 1 1.08364e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 87.66 Neigh | 0.0063348 | 0.0063348 | 0.0063348 | 0.0 | 0.97 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05558 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 85041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85041 -521.08771 -521.08771 -29.472413 -13.825113 -29.44482 -45.147307 -521.08771 0 85100 -521.08772 -521.08772 -0.53066711 -0.54173452 1.6079573 -2.6582241 -521.08772 0 85200 -521.08772 -521.08772 0.08604826 0.17185565 -0.019196194 0.10548532 -521.08772 0 85253 -521.08772 -521.08772 -0.14252037 -0.12258446 -0.1240595 -0.18091716 -521.08772 0 Loop time of 0.226489 on 1 procs for 212 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 = -521.087711859 -521.087720515 -521.087720515 Force two-norm initial, final = 0.0429037 0.00019076 Force max component initial, final = 0.0337616 0.000135291 Final line search alpha, max atom move = 1 0.000135291 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1965 | 0.1965 | 0.1965 | 0.0 | 86.76 Neigh | 0.0039499 | 0.0039499 | 0.0039499 | 0.0 | 1.74 Comm | 0.0063915 | 0.0063915 | 0.0063915 | 0.0 | 2.82 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.10 Other | | 0.01938 | | | 8.56 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: 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 = 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 : 85253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85253 -521.0894 -521.0894 -34.17163 -16.809909 -34.495479 -51.209501 -521.0894 0 85300 -521.08941 -521.08941 2.9600873 1.8671144 5.4023769 1.6107707 -521.08941 0 85400 -521.08941 -521.08941 1.0143391 1.30846 1.3516431 0.38291426 -521.08941 0 85500 -521.08941 -521.08941 -0.060073322 -0.37319856 -0.53564807 0.72862667 -521.08941 0 85600 -521.08941 -521.08941 0.33956944 0.54277346 -0.36343986 0.83937471 -521.08941 0 85700 -521.08941 -521.08941 0.0078325366 0.0042917987 0.0084972219 0.010708589 -521.08941 0 85800 -521.08941 -521.08941 0.017400665 0.01567253 0.014294839 0.022234625 -521.08941 0 85900 -521.08941 -521.08941 0.00090318438 -0.00061777739 0.0071965203 -0.0038691897 -521.08941 0 86000 -521.08941 -521.08941 -0.00033467622 -0.00097816773 0.00012516888 -0.00015102982 -521.08941 0 86100 -521.08941 -521.08941 3.7089072e-07 3.4320153e-07 6.2044567e-07 1.4902496e-07 -521.08941 0 86157 -521.08941 -521.08941 -4.6525385e-09 -2.954964e-09 -1.0408478e-08 -5.94174e-10 -521.08941 0 Loop time of 0.915012 on 1 procs for 904 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 = -521.089398964 -521.089409847 -521.089409847 Force two-norm initial, final = 0.0492563 9.74301e-12 Force max component initial, final = 0.0382943 7.78332e-12 Final line search alpha, max atom move = 1 7.78332e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80705 | 0.80705 | 0.80705 | 0.0 | 88.20 Neigh | 0.0045905 | 0.0045905 | 0.0045905 | 0.0 | 0.50 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 2.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.07743 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 : 86157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86157 -521.09133 -521.09133 -38.824406 -19.904507 -39.516075 -57.052635 -521.09133 0 86200 -521.09134 -521.09134 -3.0852169 -9.2229704 -4.6285973 4.595917 -521.09134 0 86300 -521.09134 -521.09134 0.40091793 0.51727815 0.28806729 0.39740833 -521.09134 0 86400 -521.09134 -521.09134 0.22090204 0.26807201 0.25398102 0.14065307 -521.09134 0 86500 -521.09134 -521.09134 0.074454928 0.0024482444 0.23272224 -0.011805698 -521.09134 0 86589 -521.09134 -521.09134 -0.084769695 -0.077690973 -0.081459967 -0.095158145 -521.09134 0 Loop time of 0.425936 on 1 procs for 432 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 = -521.091331187 -521.091344586 -521.091344586 Force two-norm initial, final = 0.0555192 0.000110279 Force max component initial, final = 0.042663 7.11575e-05 Final line search alpha, max atom move = 1 7.11575e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37502 | 0.37502 | 0.37502 | 0.0 | 88.05 Neigh | 0.0033514 | 0.0033514 | 0.0033514 | 0.0 | 0.79 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 2.77 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.0353 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 86589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86589 -521.09352 -521.09352 -43.916003 -23.522394 -44.933688 -63.291925 -521.09352 0 86600 -521.09353 -521.09353 -36.651757 -73.223086 -34.917753 -1.8144329 -521.09353 0 86700 -521.09354 -521.09354 0.11758486 0.12880971 0.14874606 0.075198805 -521.09354 0 86800 -521.09354 -521.09354 -0.00013375443 -0.0002706407 -1.4843045e-06 -0.00012913829 -521.09354 0 86900 -521.09354 -521.09354 -2.9266966e-07 8.8944677e-07 -8.7195043e-07 -8.9550531e-07 -521.09354 0 86978 -521.09354 -521.09354 3.4921919e-07 -1.7157164e-07 6.7549452e-07 5.4373469e-07 -521.09354 0 Loop time of 0.405812 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.093519726 -521.093535995 -521.093535995 Force two-norm initial, final = 0.0622995 6.65009e-10 Force max component initial, final = 0.0473277 5.05104e-10 Final line search alpha, max atom move = 1 5.05104e-10 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 87.27 Neigh | 0.0053422 | 0.0053422 | 0.0053422 | 0.0 | 1.32 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.0345 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 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 : 86978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86978 -521.09598 -521.09598 -49.023466 -27.277772 -50.353849 -69.438776 -521.09598 0 87000 -521.09599 -521.09599 30.098056 38.875581 36.807032 14.611555 -521.09599 0 87100 -521.096 -521.096 -0.18275823 -0.21747411 -0.065660408 -0.26514016 -521.096 0 87121 -521.096 -521.096 -0.01260841 -0.0010557006 -0.016832879 -0.019936652 -521.096 0 Loop time of 0.168175 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.095977108 -521.095996601 -521.095996601 Force two-norm initial, final = 0.0690827 8.17813e-05 Force max component initial, final = 0.0519229 2.48279e-05 Final line search alpha, max atom move = 1 2.48279e-05 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13566 | 0.13566 | 0.13566 | 0.0 | 80.67 Neigh | 0.013618 | 0.013618 | 0.013618 | 0.0 | 8.10 Comm | 0.0051703 | 0.0051703 | 0.0051703 | 0.0 | 3.07 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.09 Other | | 0.01353 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 87121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87121 -521.09872 -521.09872 -54.384032 -31.371375 -56.006067 -75.774654 -521.09872 0 87200 -521.09874 -521.09874 0.35447993 0.36915252 0.37488348 0.31940379 -521.09874 0 87300 -521.09874 -521.09874 -0.00017793947 0.0044555404 0.052272464 -0.057261823 -521.09874 0 87400 -521.09874 -521.09874 -0.019080152 -0.014571125 -0.016805526 -0.025863806 -521.09874 0 87500 -521.09874 -521.09874 -0.0052673644 0.00054463142 0.00026580973 -0.016612534 -521.09874 0 87600 -521.09874 -521.09874 -4.5615254e-07 -1.1132691e-06 -1.9570517e-07 -5.9483329e-08 -521.09874 0 87700 -521.09874 -521.09874 -2.2984358e-08 -1.7083539e-07 6.0941285e-08 4.0941036e-08 -521.09874 0 87706 -521.09874 -521.09874 -8.8725626e-07 -1.1045424e-06 -8.5301263e-07 -7.0421372e-07 -521.09874 0 Loop time of 0.623921 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.098716896 -521.098740043 -521.098740043 Force two-norm initial, final = 0.0761651 1.17428e-09 Force max component initial, final = 0.0566591 8.25875e-10 Final line search alpha, max atom move = 1 8.25875e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54677 | 0.54677 | 0.54677 | 0.0 | 87.63 Neigh | 0.0052311 | 0.0052311 | 0.0052311 | 0.0 | 0.84 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.10 Other | | 0.05394 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 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 : 87706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87706 -521.10175 -521.10175 -59.849114 -35.693772 -61.725356 -82.128214 -521.10175 0 87800 -521.10178 -521.10178 -1.8173751 -2.1793595 -1.6807086 -1.5920574 -521.10178 0 87900 -521.10178 -521.10178 0.073885965 0.15475139 -0.24093458 0.30784108 -521.10178 0 88000 -521.10178 -521.10178 0.10205117 0.064818253 0.10386702 0.13746826 -521.10178 0 88100 -521.10178 -521.10178 -0.0018518019 0.052677277 -0.0022693059 -0.055963376 -521.10178 0 88200 -521.10178 -521.10178 0.00019816259 -0.0023291518 0.0012613129 0.0016623267 -521.10178 0 88300 -521.10178 -521.10178 -1.1130795e-06 9.2138593e-06 -8.1736694e-06 -4.3794283e-06 -521.10178 0 88400 -521.10178 -521.10178 2.961978e-07 2.4250115e-07 3.4991269e-07 2.9617957e-07 -521.10178 0 88462 -521.10178 -521.10178 1.0360462e-08 4.9973078e-08 3.3974091e-08 -5.2865784e-08 -521.10178 0 Loop time of 0.779364 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.101753879 -521.101780826 -521.101780826 Force two-norm initial, final = 0.083356 7.19224e-11 Force max component initial, final = 0.0614081 3.9528e-11 Final line search alpha, max atom move = 1 3.9528e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68815 | 0.68815 | 0.68815 | 0.0 | 88.30 Neigh | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.32 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.06654 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 88462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88462 -521.1051 -521.1051 -65.419263 -40.206555 -67.524506 -88.526728 -521.1051 0 88500 -521.10513 -521.10513 2.6226859 1.3679291 0.54025508 5.9598734 -521.10513 0 88600 -521.10513 -521.10513 0.042055912 0.25606634 -0.17726074 0.04736214 -521.10513 0 88700 -521.10513 -521.10513 0.040389068 -0.048248794 0.074762252 0.094653746 -521.10513 0 88800 -521.10513 -521.10513 0.092805405 0.016561498 0.078057785 0.18379693 -521.10513 0 Loop time of 0.358778 on 1 procs for 338 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 = -521.10510295 -521.105134103 -521.105134103 Force two-norm initial, final = 0.0906697 0.000155994 Force max component initial, final = 0.0661902 0.000137422 Final line search alpha, max atom move = 1 0.000137422 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3088 | 0.3088 | 0.3088 | 0.0 | 86.07 Neigh | 0.0091791 | 0.0091791 | 0.0091791 | 0.0 | 2.56 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 2.86 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.10 Other | | 0.03013 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 : 88800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88800 -521.10878 -521.10878 -70.953012 -44.852837 -73.264684 -94.741514 -521.10878 0 88900 -521.10882 -521.10882 2.332914 1.709993 4.0238816 1.2648675 -521.10882 0 88974 -521.10882 -521.10882 -0.040325585 -0.048404526 -0.032318223 -0.040254006 -521.10882 0 Loop time of 0.196564 on 1 procs for 174 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 = -521.108779771 -521.108815349 -521.108815349 Force two-norm initial, final = 0.0979071 5.34341e-05 Force max component initial, final = 0.0708346 3.61888e-05 Final line search alpha, max atom move = 1 3.61888e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1638 | 0.1638 | 0.1638 | 0.0 | 83.33 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 5.43 Comm | 0.0057647 | 0.0057647 | 0.0057647 | 0.0 | 2.93 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.09 Other | | 0.01614 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 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 : 88974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88974 -521.1128 -521.1128 -76.724075 -49.681279 -79.164158 -101.32679 -521.1128 0 89000 -521.11284 -521.11284 -8.9623473 -17.1703 17.762648 -27.479389 -521.11284 0 89100 -521.11284 -521.11284 -0.33023579 -0.20024643 -0.64700691 -0.14345403 -521.11284 0 89200 -521.11284 -521.11284 0.0048563249 0.0058053744 0.0031582228 0.0056053775 -521.11284 0 89300 -521.11284 -521.11284 -0.0010345023 -0.00094669945 -0.001001194 -0.0011556135 -521.11284 0 89400 -521.11284 -521.11284 2.7232214e-07 5.5964479e-07 8.9282204e-07 -6.3550042e-07 -521.11284 0 89469 -521.11284 -521.11284 3.8755544e-08 4.3969863e-08 5.6149981e-08 1.6146789e-08 -521.11284 0 Loop time of 0.551167 on 1 procs for 495 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 = -521.112799624 -521.11284001 -521.11284001 Force two-norm initial, final = 0.105471 5.49682e-11 Force max component initial, final = 0.0757554 4.19784e-11 Final line search alpha, max atom move = 1 4.19784e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47825 | 0.47825 | 0.47825 | 0.0 | 86.77 Neigh | 0.0092788 | 0.0092788 | 0.0092788 | 0.0 | 1.68 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.80 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.0476 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 : 89469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89469 -521.11718 -521.11718 -82.283519 -54.444595 -84.833631 -107.57233 -521.11718 0 89500 -521.11722 -521.11722 -2.0049543 -14.01981 3.8113283 4.1936191 -521.11722 0 89600 -521.11722 -521.11722 -0.26501735 0.27744044 -0.62176572 -0.45072677 -521.11722 0 89700 -521.11722 -521.11722 -0.079712644 -0.06788544 -0.13585439 -0.035398098 -521.11722 0 89800 -521.11722 -521.11722 -0.0012286277 -0.0013165511 -0.0018305311 -0.00053880086 -521.11722 0 89900 -521.11722 -521.11722 8.752534e-08 -1.7367741e-06 -7.8284322e-07 2.7821934e-06 -521.11722 0 89963 -521.11722 -521.11722 2.2052662e-09 -2.8754381e-08 4.0206169e-08 -4.835989e-09 -521.11722 0 Loop time of 0.538888 on 1 procs for 494 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 = -521.117177773 -521.117223083 -521.117223083 Force two-norm initial, final = 0.112746 4.37757e-11 Force max component initial, final = 0.0804217 3.00574e-11 Final line search alpha, max atom move = 1 3.00574e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47019 | 0.47019 | 0.47019 | 0.0 | 87.25 Neigh | 0.0061061 | 0.0061061 | 0.0061061 | 0.0 | 1.13 Comm | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.79 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04696 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 89963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89963 -521.12193 -521.12193 -87.787953 -59.242967 -90.386552 -113.73434 -521.12193 0 90000 -521.12198 -521.12198 -3.5640414 -5.3979342 -6.532122 1.237932 -521.12198 0 90100 -521.12198 -521.12198 -0.70888305 -1.9546375 -0.090717601 -0.081293998 -521.12198 0 90200 -521.12198 -521.12198 -0.10243102 -0.049168133 -0.07927777 -0.17884716 -521.12198 0 90269 -521.12198 -521.12198 0.037460955 0.038653718 0.0091893759 0.064539771 -521.12198 0 Loop time of 0.318632 on 1 procs for 306 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 = -521.121928267 -521.121978628 -521.121978628 Force two-norm initial, final = 0.119942 8.10537e-05 Force max component initial, final = 0.0850249 4.82478e-05 Final line search alpha, max atom move = 1 4.82478e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27152 | 0.27152 | 0.27152 | 0.0 | 85.22 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 3.74 Comm | 0.0091474 | 0.0091474 | 0.0091474 | 0.0 | 2.87 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.09 Other | | 0.02572 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 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 : 90269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90269 -521.12706 -521.12706 -93.092524 -63.918507 -95.708636 -119.65043 -521.12706 0 90300 -521.12711 -521.12711 -32.991561 -33.188133 -23.002817 -42.783732 -521.12711 0 90400 -521.12712 -521.12712 -0.0090502249 -0.060751509 0.033314696 0.00028613842 -521.12712 0 90472 -521.12712 -521.12712 0.005116718 0.017467773 -0.0018113972 -0.00030622213 -521.12712 0 Loop time of 0.222044 on 1 procs for 203 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 = -521.127063994 -521.127119236 -521.127119236 Force two-norm initial, final = 0.126872 2.63558e-05 Force max component initial, final = 0.0894437 1.30573e-05 Final line search alpha, max atom move = 1 1.30573e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18536 | 0.18536 | 0.18536 | 0.0 | 83.48 Neigh | 0.011775 | 0.011775 | 0.011775 | 0.0 | 5.30 Comm | 0.0065501 | 0.0065501 | 0.0065501 | 0.0 | 2.95 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.09 Other | | 0.0181 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 90472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90472 -521.13259 -521.13259 -98.23098 -68.492204 -100.75402 -125.44672 -521.13259 0 90500 -521.13265 -521.13265 -3.7474121 -3.7099478 -7.981089 0.44880043 -521.13265 0 90600 -521.13266 -521.13266 2.2161983 2.3209519 2.421055 1.906588 -521.13266 0 90640 -521.13266 -521.13266 0.082676021 0.090712755 0.28143871 -0.1241234 -521.13266 0 Loop time of 0.200313 on 1 procs for 168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.132594954 -521.132655391 -521.132655391 Force two-norm initial, final = 0.133599 0.000297115 Force max component initial, final = 0.0937723 0.00021037 Final line search alpha, max atom move = 1 0.00021037 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16234 | 0.16234 | 0.16234 | 0.0 | 81.05 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 7.64 Comm | 0.0061758 | 0.0061758 | 0.0061758 | 0.0 | 3.08 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.08 Other | | 0.01629 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4539 ave 4539 max 4539 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 = 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 : 90640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90640 -521.13853 -521.13853 -102.94455 -72.7282 -105.1233 -130.98215 -521.13853 0 90700 -521.13859 -521.13859 -2.3397306 -2.1402512 -1.6626722 -3.2162684 -521.13859 0 90800 -521.13859 -521.13859 -0.423697 0.36726216 -1.5917884 -0.046564792 -521.13859 0 90900 -521.13859 -521.13859 -0.10824107 -0.035104751 -0.094575773 -0.19504267 -521.13859 0 91000 -521.13859 -521.13859 -0.0099506437 -0.015607426 0.02737875 -0.041623256 -521.13859 0 91100 -521.13859 -521.13859 -5.6577375e-05 -0.00063706667 0.00016324295 0.00030409159 -521.13859 0 91200 -521.13859 -521.13859 1.9762056e-06 2.3863888e-06 1.7877875e-06 1.7544404e-06 -521.13859 0 91276 -521.13859 -521.13859 1.6298754e-08 5.9841602e-09 1.598764e-08 2.6924462e-08 -521.13859 0 Loop time of 0.671636 on 1 procs for 636 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 = -521.138529447 -521.138594877 -521.138594877 Force two-norm initial, final = 0.139791 2.5753e-11 Force max component initial, final = 0.0979054 2.0125e-11 Final line search alpha, max atom move = 1 2.0125e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58265 | 0.58265 | 0.58265 | 0.0 | 86.75 Neigh | 0.0123 | 0.0123 | 0.0123 | 0.0 | 1.83 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05727 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 : 91276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91276 -521.14487 -521.14487 -107.41748 -76.798952 -109.5844 -135.86907 -521.14487 0 91300 -521.14493 -521.14493 -12.239292 -5.3665244 -17.224908 -14.126443 -521.14493 0 91400 -521.14494 -521.14494 -0.28599856 -0.43410471 -0.23893649 -0.18495448 -521.14494 0 91500 -521.14494 -521.14494 -0.14024166 -0.17931914 -0.15596077 -0.085445078 -521.14494 0 91600 -521.14494 -521.14494 -0.12406528 -0.097754882 -0.075942901 -0.19849806 -521.14494 0 91700 -521.14494 -521.14494 0.0022279869 0.001271951 0.002750357 0.0026616528 -521.14494 0 91800 -521.14494 -521.14494 2.6313967e-06 2.7187499e-06 2.6988084e-06 2.4766318e-06 -521.14494 0 91900 -521.14494 -521.14494 1.3884916e-07 -1.074615e-06 7.3035017e-07 7.6081234e-07 -521.14494 0 91964 -521.14494 -521.14494 -7.1820968e-09 -1.2285314e-08 -1.7579295e-08 8.3183182e-09 -521.14494 0 Loop time of 0.744258 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.144872093 -521.144941981 -521.144941981 Force two-norm initial, final = 0.145627 3.19406e-11 Force max component initial, final = 0.101553 1.31388e-11 Final line search alpha, max atom move = 1 1.31388e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6457 | 0.6457 | 0.6457 | 0.0 | 86.76 Neigh | 0.012421 | 0.012421 | 0.012421 | 0.0 | 1.67 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 2.83 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.09 Other | | 0.06426 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 91964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91964 -521.15162 -521.15162 -111.31907 -80.361301 -113.20257 -140.39333 -521.15162 0 92000 -521.15169 -521.15169 6.1817027 -9.7931015 3.3698617 24.968348 -521.15169 0 92100 -521.1517 -521.1517 1.223128 1.6226738 0.95156062 1.0951497 -521.1517 0 92200 -521.1517 -521.1517 0.57805175 0.0065911701 0.82656131 0.90100277 -521.1517 0 92300 -521.1517 -521.1517 0.1033323 0.26082683 0.26651016 -0.2173401 -521.1517 0 92400 -521.1517 -521.1517 -0.00047786539 0.0021554542 -0.0054457543 0.0018567039 -521.1517 0 92500 -521.1517 -521.1517 -0.00015779212 0.0011791174 -0.0004432104 -0.0012092833 -521.1517 0 92600 -521.1517 -521.1517 -0.00013142952 0.00037730092 -0.00044042254 -0.00033116692 -521.1517 0 92639 -521.1517 -521.1517 0.00093305055 0.0012767867 0.00040329092 0.0011190741 -521.1517 0 Loop time of 0.7227 on 1 procs for 675 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 = -521.15162285 -521.151696856 -521.151696856 Force two-norm initial, final = 0.150751 1.30829e-06 Force max component initial, final = 0.104929 9.54216e-07 Final line search alpha, max atom move = 1 9.54216e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62666 | 0.62666 | 0.62666 | 0.0 | 86.71 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 1.85 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.06152 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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 = 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 : 92639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92639 -521.15878 -521.15878 -114.64387 -83.421284 -116.16768 -144.34264 -521.15878 0 92700 -521.15885 -521.15885 -0.12526484 0.080962895 0.73157186 -1.1883293 -521.15885 0 92800 -521.15885 -521.15885 -0.004258654 -0.13538301 0.045268599 0.077338448 -521.15885 0 92900 -521.15885 -521.15885 0.07585436 -0.010985733 0.26536497 -0.026816159 -521.15885 0 93000 -521.15885 -521.15885 0.01528572 0.017372944 0.015400923 0.013083292 -521.15885 0 93100 -521.15885 -521.15885 1.5740187e-05 1.2092009e-05 6.0585621e-06 2.906999e-05 -521.15885 0 93200 -521.15885 -521.15885 -3.0411414e-07 -8.9734403e-07 1.9329472e-07 -2.082931e-07 -521.15885 0 93243 -521.15885 -521.15885 6.9091532e-08 5.2743291e-08 5.5636472e-08 9.8894835e-08 -521.15885 0 Loop time of 0.630076 on 1 procs for 604 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 = -521.158777205 -521.158854765 -521.158854765 Force two-norm initial, final = 0.155131 9.56745e-11 Force max component initial, final = 0.107875 7.39086e-11 Final line search alpha, max atom move = 1 7.39086e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54007 | 0.54007 | 0.54007 | 0.0 | 85.72 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.08 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.09 Other | | 0.05199 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 : 93243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93243 -521.16632 -521.16632 -117.3115 -85.906632 -118.39436 -147.6335 -521.16632 0 93300 -521.1664 -521.1664 0.76258174 2.6822269 -1.2826667 0.88818503 -521.1664 0 93400 -521.16641 -521.16641 0.19350973 0.036056961 0.18548088 0.35899134 -521.16641 0 93500 -521.16641 -521.16641 2.3138517e-05 -0.00098608238 -0.00063181506 0.001687313 -521.16641 0 93600 -521.16641 -521.16641 3.1709989e-08 -2.9190894e-06 2.7600053e-06 2.5421411e-07 -521.16641 0 93700 -521.16641 -521.16641 -8.9075078e-09 -4.8642846e-09 -2.6157526e-08 4.2992867e-09 -521.16641 0 93708 -521.16641 -521.16641 1.3540641e-08 1.8361534e-08 -9.996e-09 3.2256388e-08 -521.16641 0 Loop time of 0.509399 on 1 procs for 465 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 = -521.16632498 -521.166405409 -521.166405409 Force two-norm initial, final = 0.158664 3.47871e-11 Force max component initial, final = 0.110329 2.41054e-11 Final line search alpha, max atom move = 1 2.41054e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 86.30 Neigh | 0.011174 | 0.011174 | 0.011174 | 0.0 | 2.19 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.83 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04364 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4538 ave 4538 max 4538 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 = 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 : 93708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93708 -521.17425 -521.17425 -119.24462 -87.749164 -119.80286 -150.18185 -521.17425 0 93800 -521.17433 -521.17433 7.7159332 8.8085771 8.5370769 5.8021455 -521.17433 0 93900 -521.17433 -521.17433 0.04975859 -0.0086493245 0.1501317 0.007793391 -521.17433 0 94000 -521.17433 -521.17433 0.002003714 0.0086500852 0.00059671966 -0.0032356627 -521.17433 0 94100 -521.17433 -521.17433 0.00013438811 0.003236696 -0.0036914678 0.00085793611 -521.17433 0 94169 -521.17433 -521.17433 -4.1580007e-06 -4.5615095e-06 -4.7551715e-06 -3.157321e-06 -521.17433 0 Loop time of 0.503694 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.174249807 -521.174332309 -521.174332309 Force two-norm initial, final = 0.161247 5.56029e-09 Force max component initial, final = 0.112227 3.55326e-09 Final line search alpha, max atom move = 1 3.55326e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42618 | 0.42618 | 0.42618 | 0.0 | 84.61 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 3.96 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.04222 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 94169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94169 -521.18253 -521.18253 -120.38072 -88.901688 -120.32636 -151.9141 -521.18253 0 94200 -521.18261 -521.18261 -24.079139 -28.108533 -21.234191 -22.894692 -521.18261 0 94300 -521.18261 -521.18261 0.2093937 -0.13497307 0.35965739 0.40349677 -521.18261 0 94400 -521.18261 -521.18261 0.11729571 0.039777606 0.15338065 0.15872886 -521.18261 0 94500 -521.18261 -521.18261 0.043924421 0.03672795 0.10041757 -0.0053722596 -521.18261 0 94600 -521.18261 -521.18261 -0.00042790433 -0.00034539532 -0.00051249811 -0.00042581956 -521.18261 0 94700 -521.18261 -521.18261 2.1745319e-05 1.3706272e-05 1.9647633e-05 3.1882053e-05 -521.18261 0 94800 -521.18261 -521.18261 1.0751453e-08 7.0346367e-09 2.1647427e-08 3.5722946e-09 -521.18261 0 94862 -521.18261 -521.18261 2.3161487e-10 1.1598052e-09 7.8669201e-09 -8.3318807e-09 -521.18261 0 Loop time of 0.734272 on 1 procs for 693 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 = -521.182528601 -521.182612297 -521.182612297 Force two-norm initial, final = 0.1628 9.98993e-12 Force max component initial, final = 0.113515 6.22578e-12 Final line search alpha, max atom move = 1 6.22578e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63256 | 0.63256 | 0.63256 | 0.0 | 86.15 Neigh | 0.017752 | 0.017752 | 0.017752 | 0.0 | 2.42 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 2.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06215 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94862 -521.19113 -521.19113 -120.67442 -89.338363 -119.91435 -152.77055 -521.19113 0 94900 -521.19121 -521.19121 5.5051758 7.7437292 -2.6206098 11.392408 -521.19121 0 95000 -521.19121 -521.19121 4.6147921 -0.77290155 5.7682073 8.8490705 -521.19121 0 95100 -521.19121 -521.19121 3.0016072 5.9877113 2.019969 0.99714119 -521.19121 0 95200 -521.19121 -521.19121 1.4712808 2.3410178 0.17931039 1.8935142 -521.19121 0 95300 -521.19122 -521.19122 -0.053176184 -0.35685846 0.20468688 -0.0073569699 -521.19122 0 95400 -521.19122 -521.19122 0.046822647 0.03863821 0.065225737 0.036603993 -521.19122 0 95500 -521.19122 -521.19122 0.0019955236 0.010929769 0.00099977602 -0.0059429745 -521.19122 0 95600 -521.19122 -521.19122 9.8814257e-05 -0.00029723222 -0.0022234872 0.0028171622 -521.19122 0 95677 -521.19122 -521.19122 -3.6033353e-08 -3.1383588e-08 -3.5928328e-08 -4.0788144e-08 -521.19122 0 Loop time of 0.866086 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.191131177 -521.19121513 -521.19121513 Force two-norm initial, final = 0.16326 6.42314e-11 Force max component initial, final = 0.114149 3.04762e-11 Final line search alpha, max atom move = 1 3.04762e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7514 | 0.7514 | 0.7514 | 0.0 | 86.76 Neigh | 0.016174 | 0.016174 | 0.016174 | 0.0 | 1.87 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 2.80 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.07335 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 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 = 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 : 95677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95677 -521.20002 -521.20002 -120.09796 -89.054348 -118.53498 -152.70456 -521.20002 0 95700 -521.20009 -521.20009 16.118186 53.443716 -36.733291 31.644133 -521.20009 0 95800 -521.2001 -521.2001 0.45301129 0.4134961 0.47222809 0.47330969 -521.2001 0 95810 -521.2001 -521.2001 0.13129298 0.14234676 0.13551356 0.11601862 -521.2001 0 Loop time of 0.149782 on 1 procs for 133 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 = -521.200020022 -521.200103265 -521.200103265 Force two-norm initial, final = 0.162589 0.000199057 Force max component initial, final = 0.114094 0.00010635 Final line search alpha, max atom move = 1 0.00010635 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12354 | 0.12354 | 0.12354 | 0.0 | 82.48 Neigh | 0.0093782 | 0.0093782 | 0.0093782 | 0.0 | 6.26 Comm | 0.0045235 | 0.0045235 | 0.0045235 | 0.0 | 3.02 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.03 Modify | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.09 Other | | 0.01217 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95810 -521.20915 -521.20915 -118.51783 -87.930128 -116.04823 -151.57513 -521.20915 0 95900 -521.20923 -521.20923 -4.8422965 -7.6996355 1.4445093 -8.2717631 -521.20923 0 96000 -521.20923 -521.20923 -2.235411 -1.2109305 -0.6222284 -4.8730739 -521.20923 0 96100 -521.20923 -521.20923 -1.8501738 -0.32018042 -1.2584323 -3.9719085 -521.20923 0 96200 -521.20923 -521.20923 -0.39182217 0.0095244421 -0.53936757 -0.64562339 -521.20923 0 96300 -521.20923 -521.20923 -0.5251253 -0.54051266 -0.48788019 -0.54698304 -521.20923 0 96400 -521.20923 -521.20923 0.019667739 0.067914979 -0.11488338 0.10597162 -521.20923 0 96500 -521.20923 -521.20923 0.011802805 0.091341894 -0.064170839 0.0082373586 -521.20923 0 96600 -521.20923 -521.20923 -0.006306331 -0.0033585246 -0.0074765688 -0.0080838995 -521.20923 0 96700 -521.20923 -521.20923 -6.1508299e-08 -9.4796685e-08 -1.6544531e-08 -7.318368e-08 -521.20923 0 96800 -521.20923 -521.20923 1.6128766e-09 -2.0290779e-10 -1.5209765e-09 6.5625141e-09 -521.20923 0 96819 -521.20923 -521.20923 -7.8846409e-09 -1.1244379e-08 -4.628288e-09 -7.7812559e-09 -521.20923 0 Loop time of 1.09775 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.209150161 -521.209231841 -521.209231841 Force two-norm initial, final = 0.160622 1.51777e-11 Force max component initial, final = 0.113244 8.40043e-12 Final line search alpha, max atom move = 1 8.40043e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95119 | 0.95119 | 0.95119 | 0.0 | 86.65 Neigh | 0.020015 | 0.020015 | 0.020015 | 0.0 | 1.82 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 2.87 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.09 Other | | 0.09387 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 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 = 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 : 96819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96819 -521.21847 -521.21847 -116.36811 -86.447139 -112.90109 -149.75609 -521.21847 0 96900 -521.21855 -521.21855 1.0776519 1.9438892 -0.5995817 1.8886482 -521.21855 0 97000 -521.21855 -521.21855 1.1269426 1.3542215 1.8812965 0.14530991 -521.21855 0 97100 -521.21855 -521.21855 1.0434138 0.051142258 1.5216345 1.5574648 -521.21855 0 97200 -521.21855 -521.21855 -0.13549342 -0.0119515 -0.13198177 -0.262547 -521.21855 0 97300 -521.21855 -521.21855 -0.043381241 -0.03344547 -0.051233288 -0.045464965 -521.21855 0 97400 -521.21855 -521.21855 -0.10782416 -0.081001693 -0.21686463 -0.025606144 -521.21855 0 97500 -521.21855 -521.21855 -0.0073518634 -0.012643797 -0.006796857 -0.0026149364 -521.21855 0 97600 -521.21855 -521.21855 -4.6910896e-07 -3.4691789e-05 2.5317958e-05 7.966504e-06 -521.21855 0 97688 -521.21855 -521.21855 8.4850453e-09 7.5612013e-09 9.7025453e-09 8.1913892e-09 -521.21855 0 Loop time of 0.932114 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 = -521.218469805 -521.218548841 -521.218548841 Force two-norm initial, final = 0.157883 1.229e-11 Force max component initial, final = 0.111879 7.24824e-12 Final line search alpha, max atom move = 1 7.24824e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81092 | 0.81092 | 0.81092 | 0.0 | 87.00 Neigh | 0.013187 | 0.013187 | 0.013187 | 0.0 | 1.41 Comm | 0.026111 | 0.026111 | 0.026111 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.08085 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 97688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97688 -521.22792 -521.22792 -113.29668 -84.24543 -108.73262 -146.91198 -521.22792 0 97700 -521.22798 -521.22798 -2.6488474 4.2756231 -7.1969913 -5.0251739 -521.22798 0 97800 -521.228 -521.228 -3.6820831 -3.9394133 -1.6005324 -5.5063036 -521.228 0 97900 -521.228 -521.228 0.010250102 0.010275471 0.011675541 0.0087992928 -521.228 0 98000 -521.228 -521.228 5.9842248e-07 -3.091704e-07 2.4267554e-06 -3.2231755e-07 -521.228 0 98099 -521.228 -521.228 -3.5340231e-09 7.3273286e-09 -1.0746085e-08 -7.1833133e-09 -521.228 0 Loop time of 0.43437 on 1 procs for 411 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 = -521.227919854 -521.227995512 -521.227995512 Force two-norm initial, final = 0.153945 2.89301e-11 Force max component initial, final = 0.109749 8.02743e-12 Final line search alpha, max atom move = 1 8.02743e-12 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 86.09 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 2.55 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 2.88 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.09 Other | | 0.0364 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 98099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98099 -521.23744 -521.23744 -109.48805 -81.548814 -103.73677 -143.17857 -521.23744 0 98100 -521.23744 -521.23744 3.7176621 25.848897 9.5427553 -24.238666 -521.23744 0 98200 -521.23751 -521.23751 0.079122584 0.078175167 0.026009511 0.13318307 -521.23751 0 98300 -521.23751 -521.23751 -0.00025290966 0.0012392658 -0.0040722225 0.0020742277 -521.23751 0 98400 -521.23751 -521.23751 5.3587229e-07 -1.1471557e-05 -8.5569616e-07 1.393487e-05 -521.23751 0 98499 -521.23751 -521.23751 -1.1696108e-08 9.8840474e-09 -1.3326451e-08 -3.1645922e-08 -521.23751 0 Loop time of 0.415207 on 1 procs for 400 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 = -521.237435317 -521.23750687 -521.23750687 Force two-norm initial, final = 0.149029 6.35639e-11 Force max component initial, final = 0.106955 2.36394e-11 Final line search alpha, max atom move = 1 2.36394e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35823 | 0.35823 | 0.35823 | 0.0 | 86.28 Neigh | 0.010542 | 0.010542 | 0.010542 | 0.0 | 2.54 Comm | 0.011681 | 0.011681 | 0.011681 | 0.0 | 2.81 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.09 Other | | 0.03429 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544 ave 4544 max 4544 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 = 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 : 98499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98499 -521.24695 -521.24695 -105.01086 -78.448653 -97.993595 -138.59032 -521.24695 0 98500 -521.24695 -521.24695 4.0025525 25.034626 10.754161 -23.78113 -521.24695 0 98600 -521.24701 -521.24701 -0.20390625 -0.2392884 -0.12669349 -0.24573688 -521.24701 0 98700 -521.24701 -521.24701 -0.072943383 -0.047561426 -0.08075697 -0.090511752 -521.24701 0 98800 -521.24701 -521.24701 -0.054093262 -0.031585511 -0.05822018 -0.072474094 -521.24701 0 98900 -521.24701 -521.24701 0.0040048135 -0.0033319666 0.021150475 -0.0058040677 -521.24701 0 99000 -521.24701 -521.24701 0.00079321002 0.001412959 2.712498e-05 0.00093954605 -521.24701 0 99100 -521.24701 -521.24701 -5.3302722e-07 -4.3049033e-07 -3.9811917e-07 -7.7047216e-07 -521.24701 0 99200 -521.24701 -521.24701 5.1960708e-09 4.9725614e-09 5.5520338e-09 5.0636173e-09 -521.24701 0 99246 -521.24701 -521.24701 2.5440978e-09 2.1131747e-08 -2.3487399e-08 9.9879453e-09 -521.24701 0 Loop time of 0.806299 on 1 procs for 747 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 = -521.246945552 -521.247012385 -521.247012385 Force two-norm initial, final = 0.143219 2.54349e-11 Force max component initial, final = 0.103523 1.75438e-11 Final line search alpha, max atom move = 1 1.75438e-11 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6994 | 0.6994 | 0.6994 | 0.0 | 86.74 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 1.73 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06924 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 99246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99246 -521.25638 -521.25638 -99.944878 -75.041728 -91.601013 -133.19189 -521.25638 0 99300 -521.25644 -521.25644 7.3683238 11.23156 8.0845127 2.788899 -521.25644 0 99400 -521.25644 -521.25644 0.77616183 0.48462633 0.43488041 1.4089787 -521.25644 0 99496 -521.25644 -521.25644 0.22428871 0.29805424 0.48708442 -0.11227253 -521.25644 0 Loop time of 0.271637 on 1 procs for 250 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.256375195 -521.256436822 -521.256436822 Force two-norm initial, final = 0.136611 0.000441792 Force max component initial, final = 0.0994863 0.00036381 Final line search alpha, max atom move = 1 0.00036381 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22741 | 0.22741 | 0.22741 | 0.0 | 83.72 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 5.06 Comm | 0.008024 | 0.008024 | 0.008024 | 0.0 | 2.95 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.09 Other | | 0.02218 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 99496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99496 -521.26565 -521.26565 -94.157796 -71.125631 -84.189666 -127.15809 -521.26565 0 99500 -521.26568 -521.26568 -180.43307 -223.65184 -255.49269 -62.15468 -521.26568 0 99600 -521.2657 -521.2657 -0.017233157 1.2103416 -0.66699841 -0.59504264 -521.2657 0 99700 -521.2657 -521.2657 0.0041447488 -0.00022650459 0.0070575288 0.0056032221 -521.2657 0 99701 -521.2657 -521.2657 -0.0019456997 -0.0049200454 1.648487e-05 -0.00093353848 -521.2657 0 Loop time of 0.2337 on 1 procs for 205 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.265645161 -521.265701231 -521.265701231 Force two-norm initial, final = 0.129112 4.03067e-06 Force max component initial, final = 0.0949757 3.67471e-06 Final line search alpha, max atom move = 1 3.67471e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19541 | 0.19541 | 0.19541 | 0.0 | 83.62 Neigh | 0.011522 | 0.011522 | 0.011522 | 0.0 | 4.93 Comm | 0.0070424 | 0.0070424 | 0.0070424 | 0.0 | 3.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.09 Other | | 0.01944 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 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 : 99701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99701 -521.27467 -521.27467 -88.436384 -67.695793 -77.368545 -120.24481 -521.27467 0 99800 -521.27472 -521.27472 0.22269754 0.16185826 0.25538072 0.25085363 -521.27472 0 99900 -521.27472 -521.27472 -0.16401927 -0.1607633 -0.25650726 -0.074787257 -521.27472 0 100000 -521.27472 -521.27472 0.0076192002 -0.10106835 0.058100078 0.065825873 -521.27472 0 100100 -521.27472 -521.27472 -1.0025518e-05 6.3642351e-05 -0.00011606963 2.2350726e-05 -521.27472 0 100200 -521.27472 -521.27472 6.3290868e-07 6.4808817e-06 -8.9684492e-06 4.3862935e-06 -521.27472 0 100273 -521.27472 -521.27472 -1.1768897e-08 -2.9162792e-08 1.8281173e-08 -2.4425071e-08 -521.27472 0 Loop time of 0.615103 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 = -521.274673714 -521.274724039 -521.274724039 Force two-norm initial, final = 0.121486 4.07935e-11 Force max component initial, final = 0.0898089 2.17805e-11 Final line search alpha, max atom move = 1 2.17805e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53675 | 0.53675 | 0.53675 | 0.0 | 87.26 Neigh | 0.007143 | 0.007143 | 0.007143 | 0.0 | 1.16 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.77 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05348 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 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 : 100273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100273 -521.28338 -521.28338 -82.228898 -63.980138 -69.798005 -112.90855 -521.28338 0 100300 -521.28342 -521.28342 -8.4322416 6.3254332 -30.292278 -1.3298806 -521.28342 0 100400 -521.28342 -521.28342 1.1152893 0.4373597 0.79133244 2.1171757 -521.28342 0 100500 -521.28342 -521.28342 0.41620129 0.53853511 0.51569166 0.19437708 -521.28342 0 100600 -521.28342 -521.28342 0.055184751 0.046728536 0.033838749 0.084986969 -521.28342 0 100700 -521.28342 -521.28342 -0.00052064643 -0.016497382 0.00078928002 0.014146162 -521.28342 0 100800 -521.28342 -521.28342 -2.3415558e-05 3.7527183e-05 -0.00017081966 6.3045806e-05 -521.28342 0 100900 -521.28342 -521.28342 -2.5756047e-07 3.1137474e-06 -1.4317932e-06 -2.4546356e-06 -521.28342 0 101000 -521.28342 -521.28342 -5.6429894e-07 -1.7767355e-06 -1.6815293e-07 2.519916e-07 -521.28342 0 101033 -521.28342 -521.28342 1.95462e-07 2.0290713e-07 2.5946932e-07 1.2400954e-07 -521.28342 0 Loop time of 0.805053 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 = -521.28337784 -521.283422351 -521.283422351 Force two-norm initial, final = 0.113267 2.63313e-10 Force max component initial, final = 0.0843268 1.93781e-10 Final line search alpha, max atom move = 1 1.93781e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70259 | 0.70259 | 0.70259 | 0.0 | 87.27 Neigh | 0.0097213 | 0.0097213 | 0.0097213 | 0.0 | 1.21 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 2.79 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.06933 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4543 ave 4543 max 4543 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 = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101033 -521.29167 -521.29167 -75.856531 -60.36249 -62.082785 -105.12432 -521.29167 0 101100 -521.29171 -521.29171 1.1020646 1.3623969 0.65243165 1.2913652 -521.29171 0 101200 -521.29171 -521.29171 0.054805856 0.20656276 -0.16223807 0.12009288 -521.29171 0 101300 -521.29171 -521.29171 0.046479005 0.23040467 -0.070238915 -0.020728742 -521.29171 0 101400 -521.29171 -521.29171 -0.00073715092 0.0052585496 0.11415191 -0.12162191 -521.29171 0 101500 -521.29171 -521.29171 -0.0083323905 -0.010213298 -0.0079569154 -0.0068269578 -521.29171 0 101600 -521.29171 -521.29171 -0.00046178235 -0.0012253886 -0.00035796817 0.00019800968 -521.29171 0 101700 -521.29171 -521.29171 -8.0513475e-06 -5.0509717e-06 -2.520959e-05 6.1065187e-06 -521.29171 0 101800 -521.29171 -521.29171 -9.1490269e-08 -5.3190214e-07 1.4320406e-07 1.1422728e-07 -521.29171 0 101882 -521.29171 -521.29171 -1.8677534e-09 2.6414218e-09 -9.2965093e-09 1.0518272e-09 -521.29171 0 Loop time of 0.874808 on 1 procs for 849 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 = -521.291674549 -521.291713299 -521.291713299 Force two-norm initial, final = 0.104791 8.09994e-12 Force max component initial, final = 0.0785107 6.94279e-12 Final line search alpha, max atom move = 1 6.94279e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76359 | 0.76359 | 0.76359 | 0.0 | 87.29 Neigh | 0.011481 | 0.011481 | 0.011481 | 0.0 | 1.31 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07454 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 101882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101882 -521.29948 -521.29948 -69.35556 -56.818308 -54.331407 -96.916966 -521.29948 0 101900 -521.29951 -521.29951 -10.394301 -17.687438 -19.171017 5.6755522 -521.29951 0 102000 -521.29952 -521.29952 -0.063329451 0.010703159 0.004567359 -0.20525887 -521.29952 0 102100 -521.29952 -521.29952 -0.0048851087 0.0006574644 0.00099346546 -0.016306256 -521.29952 0 102200 -521.29952 -521.29952 -0.004682039 -0.008818001 -0.008257166 0.0030290501 -521.29952 0 102300 -521.29952 -521.29952 -1.0303805e-05 -8.5309663e-05 -9.1715496e-05 0.00014611374 -521.29952 0 102400 -521.29952 -521.29952 1.3426716e-07 3.567184e-07 1.3287096e-07 -8.6787865e-08 -521.29952 0 102441 -521.29952 -521.29952 3.8638414e-08 6.1681503e-08 5.2205503e-08 2.0282365e-09 -521.29952 0 Loop time of 0.603548 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.299482106 -521.299515244 -521.299515244 Force two-norm initial, final = 0.0961098 8.31649e-11 Force max component initial, final = 0.0723792 4.60637e-11 Final line search alpha, max atom move = 1 4.60637e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52064 | 0.52064 | 0.52064 | 0.0 | 86.26 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 2.18 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05179 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 102441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102441 -521.30672 -521.30672 -62.744448 -53.2892 -46.64363 -88.300513 -521.30672 0 102500 -521.30675 -521.30675 1.1150328 0.87424087 0.90974632 1.5611112 -521.30675 0 102600 -521.30675 -521.30675 0.018730295 0.027225673 -0.011786203 0.040751416 -521.30675 0 102700 -521.30675 -521.30675 0.4245475 0.32454295 0.44765389 0.50144566 -521.30675 0 102800 -521.30675 -521.30675 0.0086788948 0.32881863 -0.45931097 0.15652903 -521.30675 0 102900 -521.30675 -521.30675 8.1222211e-06 6.4821689e-05 -0.00010226625 6.1811228e-05 -521.30675 0 103000 -521.30675 -521.30675 -1.320604e-07 -2.0085518e-06 2.5784669e-07 1.3545239e-06 -521.30675 0 103100 -521.30675 -521.30675 -7.9221404e-09 -1.276148e-08 -1.0316963e-08 -6.8797816e-10 -521.30675 0 103106 -521.30675 -521.30675 -3.1988374e-08 -8.4275712e-08 1.0358796e-07 -1.1527737e-07 -521.30675 0 Loop time of 0.702753 on 1 procs for 665 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 = -521.306721158 -521.306748917 -521.306748917 Force two-norm initial, final = 0.0872583 1.3201e-10 Force max component initial, final = 0.0659426 8.60888e-11 Final line search alpha, max atom move = 1 8.60888e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 87.53 Neigh | 0.006938 | 0.006938 | 0.006938 | 0.0 | 0.99 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.06026 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 103106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103106 -521.31332 -521.31332 -56.017217 -49.671813 -39.104491 -79.275345 -521.31332 0 103200 -521.31334 -521.31334 0.017842825 -1.0136962 2.5683451 -1.5011205 -521.31334 0 103300 -521.31334 -521.31334 -0.67282344 -1.2807253 -1.2293316 0.4915865 -521.31334 0 103400 -521.31334 -521.31334 -0.331654 -0.79123621 0.41787614 -0.62160192 -521.31334 0 103500 -521.31334 -521.31334 -0.039418721 -0.0020491501 -0.095256713 -0.020950299 -521.31334 0 103600 -521.31334 -521.31334 -0.015653836 -0.013892701 -0.01234163 -0.020727177 -521.31334 0 103700 -521.31334 -521.31334 -0.031180101 -0.02789791 -0.043004187 -0.022638208 -521.31334 0 103704 -521.31334 -521.31334 -0.0056839134 0.014927126 -0.012312722 -0.019666144 -521.31334 0 Loop time of 0.647466 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.313315874 -521.313338563 -521.313338563 Force two-norm initial, final = 0.0782397 2.09669e-05 Force max component initial, final = 0.0592014 1.46863e-05 Final line search alpha, max atom move = 1 1.46863e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56881 | 0.56881 | 0.56881 | 0.0 | 87.85 Neigh | 0.0034316 | 0.0034316 | 0.0034316 | 0.0 | 0.53 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 2.74 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05669 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103704 -521.3192 -521.3192 -49.152912 -45.810269 -31.797307 -69.851159 -521.3192 0 103800 -521.31921 -521.31921 0.23798192 0.89857569 0.30818402 -0.49281394 -521.31921 0 103900 -521.31921 -521.31921 0.00011911578 -0.0048475631 -0.0031954906 0.008400401 -521.31921 0 103959 -521.31921 -521.31921 0.00047080051 0.00041069505 0.00054458513 0.00045712136 -521.31921 0 Loop time of 0.283288 on 1 procs for 255 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 = -521.319195061 -521.319213065 -521.319213065 Force two-norm initial, final = 0.0690394 6.13384e-07 Force max component initial, final = 0.0521626 4.06671e-07 Final line search alpha, max atom move = 1 4.06671e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24599 | 0.24599 | 0.24599 | 0.0 | 86.83 Neigh | 0.0044053 | 0.0044053 | 0.0044053 | 0.0 | 1.56 Comm | 0.0079839 | 0.0079839 | 0.0079839 | 0.0 | 2.82 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.10 Other | | 0.02459 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 = 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 : 103959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103959 -521.32429 -521.32429 -42.134839 -41.634468 -24.772917 -59.997133 -521.32429 0 104000 -521.32431 -521.32431 1.6155682 2.0429683 2.0539282 0.74980821 -521.32431 0 104100 -521.32431 -521.32431 0.007938104 0.01863939 0.053660955 -0.048486033 -521.32431 0 104200 -521.32431 -521.32431 0.0010209758 0.0030246556 0.00038065937 -0.00034238742 -521.32431 0 104300 -521.32431 -521.32431 0.00011703074 0.000721712 6.1181969e-05 -0.00043180174 -521.32431 0 104400 -521.32431 -521.32431 -5.6536543e-09 6.4505504e-08 1.7292736e-08 -9.8759203e-08 -521.32431 0 104431 -521.32431 -521.32431 1.2040106e-09 -5.8736023e-09 2.0223634e-08 -1.0737999e-08 -521.32431 0 Loop time of 0.481807 on 1 procs for 472 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 = -521.324293321 -521.324307089 -521.324307089 Force two-norm initial, final = 0.0596394 3.41145e-11 Force max component initial, final = 0.0448032 1.51018e-11 Final line search alpha, max atom move = 1 1.51018e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4226 | 0.4226 | 0.4226 | 0.0 | 87.71 Neigh | 0.0043447 | 0.0043447 | 0.0043447 | 0.0 | 0.90 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 2.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04105 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 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 : 104431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104431 -521.32855 -521.32855 -34.961048 -36.953229 -18.133177 -49.796737 -521.32855 0 104500 -521.32856 -521.32856 -1.2795789 -0.70776729 -2.0391284 -1.0918411 -521.32856 0 104600 -521.32856 -521.32856 -0.17152806 -0.32819646 -0.31800672 0.13161901 -521.32856 0 104700 -521.32856 -521.32856 -0.098483958 -0.24254662 -0.032788962 -0.020116288 -521.32856 0 104800 -521.32856 -521.32856 -0.073858018 -0.055997879 -0.12113708 -0.044439093 -521.32856 0 104900 -521.32856 -521.32856 -0.001019902 0.002202841 6.0301581e-05 -0.0053228487 -521.32856 0 105000 -521.32856 -521.32856 3.5350199e-06 5.8244496e-06 4.2626845e-06 5.1792572e-07 -521.32856 0 105100 -521.32856 -521.32856 2.2568987e-08 2.2568809e-08 1.2024392e-08 3.3113759e-08 -521.32856 0 105116 -521.32856 -521.32856 5.1335247e-09 5.3688181e-09 9.1271467e-09 9.0460929e-10 -521.32856 0 Loop time of 0.73709 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.328552242 -521.328562312 -521.328562312 Force two-norm initial, final = 0.0500517 1.13236e-11 Force max component initial, final = 0.0371855 6.81555e-12 Final line search alpha, max atom move = 1 6.81555e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64828 | 0.64828 | 0.64828 | 0.0 | 87.95 Neigh | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.46 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.06428 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 105116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105116 -521.33192 -521.33192 -27.527232 -31.523513 -11.883612 -39.17457 -521.33192 0 105200 -521.33193 -521.33193 -0.26111534 -1.9996326 -0.72589249 1.9421791 -521.33193 0 105300 -521.33193 -521.33193 -0.13961936 0.022586685 -0.3305644 -0.11088037 -521.33193 0 105320 -521.33193 -521.33193 -0.073448565 -0.074636319 -0.1061145 -0.039594873 -521.33193 0 Loop time of 0.205277 on 1 procs for 204 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.331921499 -521.331928467 -521.331928467 Force two-norm initial, final = 0.0401565 0.000128509 Force max component initial, final = 0.0292531 7.92386e-05 Final line search alpha, max atom move = 1 7.92386e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18002 | 0.18002 | 0.18002 | 0.0 | 87.70 Neigh | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.99 Comm | 0.0057139 | 0.0057139 | 0.0057139 | 0.0 | 2.78 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.10 Other | | 0.01727 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 105320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105320 -521.33436 -521.33436 -19.807612 -25.152472 -6.1586821 -28.111683 -521.33436 0 105400 -521.33436 -521.33436 -0.5666006 0.25358731 -1.6744215 -0.27896761 -521.33436 0 105500 -521.33436 -521.33436 0.51979539 0.60855191 0.19771631 0.75311794 -521.33436 0 105600 -521.33436 -521.33436 0.013554523 0.15156954 -0.10022707 -0.010678906 -521.33436 0 105700 -521.33436 -521.33436 0.025157483 0.025036817 0.024454862 0.02598077 -521.33436 0 105800 -521.33436 -521.33436 -0.00012249608 -3.0533353e-05 -0.00020667056 -0.00013028433 -521.33436 0 105900 -521.33436 -521.33436 1.4857817e-07 2.446275e-07 4.1700219e-08 1.5940681e-07 -521.33436 0 106000 -521.33436 -521.33436 -1.2539402e-07 -1.2733352e-07 -5.3843386e-08 -1.9500515e-07 -521.33436 0 106003 -521.33436 -521.33436 -1.242185e-08 -6.5948387e-09 -2.1959221e-08 -8.7114905e-09 -521.33436 0 Loop time of 0.685892 on 1 procs for 683 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 = -521.334359834 -521.334364304 -521.334364304 Force two-norm initial, final = 0.029929 2.12868e-11 Force max component initial, final = 0.0209918 1.63974e-11 Final line search alpha, max atom move = 1 1.63974e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60559 | 0.60559 | 0.60559 | 0.0 | 88.29 Neigh | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.25 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 2.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.05881 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 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 : 106003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106003 -521.33584 -521.33584 -11.493848 -17.361964 -0.67608899 -16.44349 -521.33584 0 106100 -521.33584 -521.33584 0.058831962 0.1012906 0.048350481 0.026854808 -521.33584 0 106200 -521.33584 -521.33584 0.15126639 -0.0062761503 -0.012345996 0.47242132 -521.33584 0 106300 -521.33584 -521.33584 0.074491563 0.039485305 0.16768313 0.016306251 -521.33584 0 106400 -521.33584 -521.33584 -0.15329354 -0.14958389 -0.17689514 -0.13340159 -521.33584 0 106500 -521.33584 -521.33584 -3.30459e-06 -2.1685197e-06 -4.2064971e-06 -3.5387532e-06 -521.33584 0 106600 -521.33584 -521.33584 1.7038923e-07 3.1069951e-07 4.0927196e-08 1.5954097e-07 -521.33584 0 106651 -521.33584 -521.33584 1.6256048e-08 1.7558762e-08 1.6256534e-08 1.4952847e-08 -521.33584 0 Loop time of 0.66705 on 1 procs for 648 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 = -521.335835446 -521.335838383 -521.335838383 Force two-norm initial, final = 0.0192883 2.14876e-11 Force max component initial, final = 0.0129646 1.31116e-11 Final line search alpha, max atom move = 1 1.31116e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58825 | 0.58825 | 0.58825 | 0.0 | 88.19 Neigh | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.29 Comm | 0.018539 | 0.018539 | 0.018539 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05758 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 : 106651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106651 -521.33633 -521.33633 -2.6809252 -8.1002252 4.2719899 -4.2145401 -521.33633 0 106700 -521.33633 -521.33633 -0.5582852 -1.4226554 -1.1786948 0.92649463 -521.33633 0 106800 -521.33633 -521.33633 -0.38387072 -0.58147048 -0.24125989 -0.32888179 -521.33633 0 106900 -521.33633 -521.33633 -0.061570038 -0.092366085 -0.049586314 -0.042757716 -521.33633 0 107000 -521.33633 -521.33633 -0.0038350589 -0.000179268 -0.0075989062 -0.0037270024 -521.33633 0 107100 -521.33633 -521.33633 5.2618842e-06 4.6525785e-06 1.8116652e-06 9.3214088e-06 -521.33633 0 107200 -521.33633 -521.33633 5.1623004e-09 1.4476116e-07 -5.8355526e-08 -7.091873e-08 -521.33633 0 107282 -521.33633 -521.33633 2.6450364e-08 2.511555e-08 1.3558031e-08 4.067751e-08 -521.33633 0 Loop time of 0.651749 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 = -521.336327692 -521.336329904 -521.336329904 Force two-norm initial, final = 0.00983061 4.4249e-11 Force max component initial, final = 0.00604862 3.03748e-11 Final line search alpha, max atom move = 1 3.03748e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57524 | 0.57524 | 0.57524 | 0.0 | 88.26 Neigh | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.13 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 2.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.05686 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 All done Total wall time: 0:01:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (4.22839 2.44126 115.61) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63785 4.88252 5.97984 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, 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 -520.92192 -520.92192 5889.5969 61.59859 61.59859 17545.594 -520.92192 0 100 -521.69855 -521.69855 -59.630533 -102.81425 -102.8141 26.736745 -521.69855 0 200 -521.7053 -521.7053 3.0223258 50.172743 -106.83977 65.734009 -521.7053 0 300 -521.70584 -521.70584 -46.991891 -46.338317 -96.522255 1.8848993 -521.70584 0 400 -521.70595 -521.70595 9.3865887 13.143168 -3.3940294 18.410627 -521.70595 0 500 -521.70595 -521.70595 -0.75206554 -10.645831 3.0584553 5.3311791 -521.70595 0 600 -521.70595 -521.70595 -0.0066622376 -0.0047140672 -0.0075592163 -0.0077134293 -521.70595 0 700 -521.70595 -521.70595 -0.0085395618 -0.01446559 -0.0064040756 -0.0047490204 -521.70595 0 800 -521.91447 -521.91447 -4806.3611 -3626.1187 -4109.1889 -6683.7756 -521.91447 0 900 -522.00758 -522.00758 -656.68844 -216.36906 -1923.582 169.88578 -522.00758 0 1000 -522.03493 -522.03493 -715.61789 -664.21782 -1058.736 -423.89986 -522.03493 0 1100 -522.04474 -522.04474 -67.194433 -94.115541 -40.85123 -66.616528 -522.04474 0 1200 -522.05357 -522.05357 -40.535522 -54.028796 -43.614852 -23.962918 -522.05357 0 1300 -522.06804 -522.06804 41.12063 23.654122 92.225131 7.4826355 -522.06804 0 1400 -522.07016 -522.07016 -41.151622 -46.302565 -73.477748 -3.6745518 -522.07016 0 1500 -522.07083 -522.07083 -141.62443 -71.506133 -241.39228 -111.97489 -522.07083 0 1600 -522.07131 -522.07131 1.49505 -19.205799 11.063539 12.62741 -522.07131 0 1700 -522.07152 -522.07152 -12.952209 -16.31654 -4.2473509 -18.292737 -522.07152 0 1800 -522.072 -522.072 -0.42711755 -0.78588467 0.040931294 -0.53639929 -522.072 0 1900 -522.072 -522.072 0.98420678 2.18354 1.2021519 -0.43307164 -522.072 0 2000 -522.07201 -522.07201 -1.4673232 -1.9593638 -0.71777426 -1.7248316 -522.07201 0 2100 -522.07201 -522.07201 -2.0999848 -2.6386355 -0.94840008 -2.7129189 -522.07201 0 2200 -522.07201 -522.07201 -6.4346498 -0.78631683 -9.286417 -9.2312155 -522.07201 0 2300 -522.07201 -522.07201 -0.7233668 0.0015649099 -1.5746774 -0.59698793 -522.07201 0 2400 -522.07201 -522.07201 -1.4851029 -1.9666941 0.15730191 -2.6459166 -522.07201 0 2500 -522.07201 -522.07201 2.1228273 1.1995782 3.0101966 2.158707 -522.07201 0 2600 -522.07201 -522.07201 -0.85172361 0.64576876 -0.053968842 -3.1469707 -522.07201 0 2700 -522.07201 -522.07201 -0.0013089237 -0.030185763 0.060757584 -0.034498592 -522.07201 0 2800 -522.07201 -522.07201 0.013876867 0.018392942 0.01608309 0.0071545694 -522.07201 0 2900 -522.07201 -522.07201 -5.0243715e-06 -5.6622122e-05 3.1600028e-05 9.9489794e-06 -522.07201 0 2966 -522.07201 -522.07201 -3.3707304e-06 -6.0867858e-06 -2.4785288e-06 -1.5468767e-06 -522.07201 0 Loop time of 3.32886 on 1 procs for 2966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.921921317 -522.072010496 -522.072010496 Force two-norm initial, final = 14.6151 1.62447e-08 Force max component initial, final = 13.069 4.53656e-09 Final line search alpha, max atom move = 1 4.53656e-09 Iterations, force evaluations = 2966 5931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4935 | 2.4935 | 2.4935 | 0.0 | 74.91 Neigh | 0.44682 | 0.44682 | 0.44682 | 0.0 | 13.42 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 3.58 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2687 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 961 Dangerous builds = 612 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2966 -521.80423 -521.80423 2250.2286 2828.464 181.36551 3740.8562 -521.80423 0 3000 -521.82687 -521.82687 -32.433674 -41.174396 -68.880632 12.754004 -521.82687 0 3100 -521.82983 -521.82983 -20.213033 -32.332086 -10.069554 -18.237459 -521.82983 0 3200 -521.82994 -521.82994 -8.5577338 0.78613417 -1.737226 -24.72211 -521.82994 0 3300 -521.82998 -521.82998 -0.022815058 2.1044546 1.2881632 -3.461063 -521.82998 0 3400 -521.82999 -521.82999 1.0509976 2.2515611 1.021578 -0.12014627 -521.82999 0 3500 -521.82999 -521.82999 0.80831653 1.1248685 0.59360432 0.70647673 -521.82999 0 3600 -521.82999 -521.82999 0.42697188 0.41226168 0.57330536 0.2953486 -521.82999 0 3700 -521.82999 -521.82999 0.30347084 0.45052521 0.32700499 0.13288234 -521.82999 0 3800 -521.82999 -521.82999 -0.7217355 -1.1829299 -1.0718041 0.089527424 -521.82999 0 3900 -521.82999 -521.82999 -0.26290772 -0.26523707 -0.39390489 -0.12958121 -521.82999 0 4000 -521.82999 -521.82999 -0.50646161 -0.18888356 -0.51414953 -0.81635174 -521.82999 0 4100 -521.82999 -521.82999 0.40363402 0.23219464 0.52147463 0.45723278 -521.82999 0 4200 -521.82999 -521.82999 0.98613354 1.3094027 1.1170259 0.53197196 -521.82999 0 4300 -521.82999 -521.82999 0.22678702 0.3138221 0.62396352 -0.25742457 -521.82999 0 4400 -521.82999 -521.82999 0.27738696 0.25608097 0.27884341 0.29723649 -521.82999 0 4500 -521.82999 -521.82999 -0.27104903 -0.31791486 -0.23191682 -0.26331542 -521.82999 0 4545 -521.82999 -521.82999 0.06384503 0.066293096 0.070263698 0.054978296 -521.82999 0 Loop time of 1.62116 on 1 procs for 1579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.80423456 -521.829989091 -521.829989091 Force two-norm initial, final = 3.53255 8.55923e-05 Force max component initial, final = 2.78692 5.24182e-05 Final line search alpha, max atom move = 1 5.24182e-05 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 81.36 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 6.84 Comm | 0.052444 | 0.052444 | 0.052444 | 0.0 | 3.23 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1386 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4545 -521.15803 -521.15803 4888.9963 2669.6788 4122.9802 7874.3299 -521.15803 0 4600 -521.26538 -521.26538 -82.207393 -1263.1949 660.96847 355.60423 -521.26538 0 4700 -521.27144 -521.27144 39.601775 -1.856819 70.713187 49.948956 -521.27144 0 4800 -521.27147 -521.27147 0.41314769 0.31639306 0.22082612 0.70222389 -521.27147 0 4900 -521.27147 -521.27147 -0.013879562 -0.012818878 -0.01601536 -0.01280445 -521.27147 0 5000 -521.27147 -521.27147 -0.00019380542 -0.00016956754 -0.00010926797 -0.00030258075 -521.27147 0 5100 -521.27147 -521.27147 -3.2742468e-07 -3.1816355e-07 -2.4249128e-07 -4.216192e-07 -521.27147 0 5165 -521.27147 -521.27147 6.8212992e-10 -1.8116273e-08 -5.7826914e-10 2.0740932e-08 -521.27147 0 Loop time of 0.687167 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.158030364 -521.271468933 -521.271468933 Force two-norm initial, final = 7.01203 2.22069e-11 Force max component initial, final = 5.87096 1.54635e-11 Final line search alpha, max atom move = 1 1.54635e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54424 | 0.54424 | 0.54424 | 0.0 | 79.20 Neigh | 0.067682 | 0.067682 | 0.067682 | 0.0 | 9.85 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 3.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.08 Other | | 0.05262 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 145 Dangerous builds = 95 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5165 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 5165 -521.27126 -521.27126 -1.4854708 -3.9603573 -15.286514 14.790459 -521.27126 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: 4548 ave 4548 max 4548 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5165 -521.27126 -521.27126 -1.4854708 -3.9603573 -15.286514 14.790459 -521.27126 0 5200 -521.27126 -521.27126 -0.95786022 -0.070333073 -1.6558357 -1.1474119 -521.27126 0 5300 -521.27126 -521.27126 -0.15299473 -0.22339369 -0.077960841 -0.15762965 -521.27126 0 5400 -521.27126 -521.27126 -0.036208303 -0.10282053 -0.0016312768 -0.0041731025 -521.27126 0 5500 -521.27126 -521.27126 -0.0015973479 -0.0030131779 -0.0014660094 -0.00031285631 -521.27126 0 5600 -521.27126 -521.27126 -1.9968472e-05 -1.8863711e-05 -2.1273554e-05 -1.9768152e-05 -521.27126 0 5641 -521.27126 -521.27126 1.5100605e-07 1.2070273e-07 1.7217882e-07 1.601366e-07 -521.27126 0 Loop time of 0.475645 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271258995 -521.271260887 -521.271260887 Force two-norm initial, final = 0.017365 2.15615e-10 Force max component initial, final = 0.0114229 1.28661e-10 Final line search alpha, max atom move = 1 1.28661e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 88.10 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.46 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 2.81 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.10 Other | | 0.04049 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 ... Setting up Verlet run ... Unit style : metal Current step : 5641 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 5641 -521.27114 -521.27114 -1.7664103 -3.6772566 -16.709372 15.087398 -521.27114 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: 4548 ave 4548 max 4548 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5641 -521.27114 -521.27114 -1.7664103 -3.6772566 -16.709372 15.087398 -521.27114 0 5700 -521.27115 -521.27115 -0.049055481 -0.093991032 -0.023222053 -0.029953356 -521.27115 0 5800 -521.27115 -521.27115 -0.16112446 -0.036329183 -0.17296748 -0.27407673 -521.27115 0 5900 -521.27115 -521.27115 -0.17179247 -0.33461729 -0.0093906294 -0.17136948 -521.27115 0 6000 -521.27115 -521.27115 0.076395888 0.029271716 0.15215276 0.047763192 -521.27115 0 6100 -521.27115 -521.27115 5.0499664e-07 -5.7237568e-05 0.00014949812 -9.0745557e-05 -521.27115 0 6150 -521.27115 -521.27115 -7.420151e-05 -0.00011163577 2.4314051e-05 -0.00013528281 -521.27115 0 Loop time of 0.529743 on 1 procs for 509 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 = -521.271144545 -521.271146543 -521.271146543 Force two-norm initial, final = 0.0182448 1.32475e-07 Force max component initial, final = 0.0124861 1.01089e-07 Final line search alpha, max atom move = 1 1.01089e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46519 | 0.46519 | 0.46519 | 0.0 | 87.81 Neigh | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 0.57 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04591 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 ... Setting up Verlet run ... Unit style : metal Current step : 6150 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 6150 -521.27112 -521.27112 -2.0618942 -3.4257844 -18.123139 15.363241 -521.27112 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6150 -521.27112 -521.27112 -2.0618942 -3.4257844 -18.123139 15.363241 -521.27112 0 6200 -521.27113 -521.27113 -0.34452356 -0.36260671 -0.24906062 -0.42190336 -521.27113 0 6300 -521.27113 -521.27113 -0.020546846 0.02776852 -0.016044433 -0.073364625 -521.27113 0 6400 -521.27113 -521.27113 -0.033934165 -0.037218923 -0.069371123 0.0047875523 -521.27113 0 6500 -521.27113 -521.27113 -0.0061788851 0.029766287 -0.016364325 -0.031938617 -521.27113 0 6600 -521.27113 -521.27113 -7.5885365e-05 -0.00029734088 -0.0011905376 0.0012602224 -521.27113 0 6649 -521.27113 -521.27113 -1.8820726e-08 8.2984881e-06 -9.4930995e-06 1.1381493e-06 -521.27113 0 Loop time of 0.507833 on 1 procs for 499 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 = -521.271124977 -521.271127082 -521.271127082 Force two-norm initial, final = 0.0191376 1.01665e-08 Force max component initial, final = 0.0135425 7.09372e-09 Final line search alpha, max atom move = 1 7.09372e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44599 | 0.44599 | 0.44599 | 0.0 | 87.82 Neigh | 0.0035939 | 0.0035939 | 0.0035939 | 0.0 | 0.71 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 2.83 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04333 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6649 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 6649 -521.2712 -521.2712 -2.3731633 -3.2085335 -19.525474 15.614518 -521.2712 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6649 -521.2712 -521.2712 -2.3731633 -3.2085335 -19.525474 15.614518 -521.2712 0 6700 -521.2712 -521.2712 0.4456469 -0.011316424 0.97383118 0.37442595 -521.2712 0 6800 -521.2712 -521.2712 0.036154103 -0.1021129 0.13826181 0.072313395 -521.2712 0 6900 -521.2712 -521.2712 -0.026212717 -0.066443706 -0.018883857 0.0066894123 -521.2712 0 7000 -521.2712 -521.2712 -0.031496596 -0.033392305 -0.030479109 -0.030618374 -521.2712 0 7100 -521.2712 -521.2712 -3.0533869e-05 -0.00027718847 -2.6205936e-07 0.00018584892 -521.2712 0 7200 -521.2712 -521.2712 -2.0818746e-06 -1.6903008e-06 -2.0798368e-06 -2.4754861e-06 -521.2712 0 7300 -521.2712 -521.2712 2.6258725e-08 6.9666608e-08 -1.6381171e-07 1.7292128e-07 -521.2712 0 7328 -521.2712 -521.2712 -4.9670518e-08 1.7772355e-08 -1.0805809e-07 -5.872582e-08 -521.2712 0 Loop time of 0.706689 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 = -521.271201368 -521.271203582 -521.271203582 Force two-norm initial, final = 0.0200368 9.43282e-11 Force max component initial, final = 0.0145903 8.07463e-11 Final line search alpha, max atom move = 1 8.07463e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6217 | 0.6217 | 0.6217 | 0.0 | 87.97 Neigh | 0.0031333 | 0.0031333 | 0.0031333 | 0.0 | 0.44 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 2.80 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06128 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 ... Setting up Verlet run ... Unit style : metal Current step : 7328 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 7328 -521.27115 -521.27115 1.232478 1.5809535 9.9306035 -7.814123 -521.27115 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7328 -521.27115 -521.27115 1.232478 1.5809535 9.9306035 -7.814123 -521.27115 0 7400 -521.27115 -521.27115 -0.24087992 -0.24729473 -0.31465151 -0.16069352 -521.27115 0 7407 -521.27115 -521.27115 0.095201354 -0.024011252 0.28536608 0.024249237 -521.27115 0 Loop time of 0.089721 on 1 procs for 79 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 = -521.271152713 -521.271153274 -521.271153274 Force two-norm initial, final = 0.0101191 0.000217689 Force max component initial, final = 0.00742058 0.000213238 Final line search alpha, max atom move = 1 0.000213238 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078158 | 0.078158 | 0.078158 | 0.0 | 87.11 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.98 Comm | 0.0025661 | 0.0025661 | 0.0025661 | 0.0 | 2.86 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.14 Other | | 0.007972 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7407 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 7407 -521.27113 -521.27113 1.2478367 1.6070535 9.8673371 -7.7308804 -521.27113 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7407 -521.27113 -521.27113 1.2478367 1.6070535 9.8673371 -7.7308804 -521.27113 0 7500 -521.27113 -521.27113 0.046302638 0.067821121 0.038148038 0.032938755 -521.27113 0 7600 -521.27113 -521.27113 -1.5139857e-05 -2.1086311e-05 -3.3529476e-06 -2.0980313e-05 -521.27113 0 7697 -521.27113 -521.27113 -2.7494018e-09 -6.2068643e-09 2.3463383e-09 -4.3876793e-09 -521.27113 0 Loop time of 0.312395 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271126536 -521.271127082 -521.271127082 Force two-norm initial, final = 0.0100337 1.13935e-11 Force max component initial, final = 0.00737332 4.63805e-12 Final line search alpha, max atom move = 1 4.63805e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 87.98 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.28 Comm | 0.0088654 | 0.0088654 | 0.0088654 | 0.0 | 2.84 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.09 Other | | 0.02747 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7697 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 7697 -521.27112 -521.27112 1.0753572 1.6860421 9.2320497 -7.6920201 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7697 -521.27112 -521.27112 1.0753572 1.6860421 9.2320497 -7.6920201 -521.27112 0 7700 -521.27112 -521.27112 0.15736315 -2.3470555 17.258579 -14.439434 -521.27112 0 7800 -521.27112 -521.27112 0.010832189 0.012938169 0.025833865 -0.0062754682 -521.27112 0 7900 -521.27112 -521.27112 -0.024361563 0.010004067 -0.03614035 -0.046948406 -521.27112 0 8000 -521.27112 -521.27112 0.00042753846 0.00050861049 4.3365018e-05 0.00073063987 -521.27112 0 8100 -521.27112 -521.27112 -1.9339589e-05 -1.9991077e-05 -1.6415616e-05 -2.1612073e-05 -521.27112 0 8200 -521.27112 -521.27112 1.309205e-07 1.2167462e-07 2.0409203e-07 6.699485e-08 -521.27112 0 8209 -521.27112 -521.27112 -1.8829228e-08 -1.6905442e-08 -1.9244746e-08 -2.0337497e-08 -521.27112 0 Loop time of 0.561201 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271124348 -521.271124882 -521.271124882 Force two-norm initial, final = 0.00966968 2.46751e-11 Force max component initial, final = 0.00689861 1.51972e-11 Final line search alpha, max atom move = 1 1.51972e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49358 | 0.49358 | 0.49358 | 0.0 | 87.95 Neigh | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.15 Comm | 0.015684 | 0.015684 | 0.015684 | 0.0 | 2.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.0504 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8209 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 8209 -521.27115 -521.27115 0.99908304 1.7444974 8.8793963 -7.6266446 -521.27115 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: 4548 ave 4548 max 4548 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8209 -521.27115 -521.27115 0.99908304 1.7444974 8.8793963 -7.6266446 -521.27115 0 8300 -521.27115 -521.27115 -0.0013826992 0.013908552 0.0040466494 -0.022103299 -521.27115 0 8400 -521.27115 -521.27115 0.00035694369 0.0009104309 -0.00044727562 0.00060767578 -521.27115 0 8500 -521.27115 -521.27115 -2.3978749e-07 -6.0891313e-07 2.3690735e-07 -3.4735669e-07 -521.27115 0 8600 -521.27115 -521.27115 -1.5752282e-07 -3.2421004e-08 -2.6200484e-07 -1.7814261e-07 -521.27115 0 8673 -521.27115 -521.27115 -5.0123026e-08 -6.3393372e-08 -3.9963898e-08 -4.7011808e-08 -521.27115 0 Loop time of 0.468245 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271146023 -521.271146543 -521.271146543 Force two-norm initial, final = 0.00944528 6.63592e-11 Force max component initial, final = 0.0066351 4.73705e-11 Final line search alpha, max atom move = 1 4.73705e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41421 | 0.41421 | 0.41421 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 2.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.09 Other | | 0.04048 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8673 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 8673 -521.27113 -521.27113 -0.48857026 -0.87925383 -4.3970254 3.8105684 -521.27113 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8673 -521.27113 -521.27113 -0.48857026 -0.87925383 -4.3970254 3.8105684 -521.27113 0 8700 -521.27113 -521.27113 -0.10150859 -0.040046551 -0.1461759 -0.11830331 -521.27113 0 8800 -521.27113 -521.27113 0.00048504662 0.00086533428 -0.00020393653 0.00079374211 -521.27113 0 8813 -521.27113 -521.27113 -2.6014714e-05 -8.3740698e-05 7.117696e-07 4.9847865e-06 -521.27113 0 Loop time of 0.14579 on 1 procs for 140 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271132609 -521.271132738 -521.271132738 Force two-norm initial, final = 0.00469765 1.02961e-07 Force max component initial, final = 0.00328567 6.25751e-08 Final line search alpha, max atom move = 1 6.25751e-08 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12904 | 0.12904 | 0.12904 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040221 | 0.0040221 | 0.0040221 | 0.0 | 2.76 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.09 Other | | 0.01255 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8813 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 8813 -521.27112 -521.27112 -0.50731009 -0.86398632 -4.4852293 3.8272853 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8813 -521.27112 -521.27112 -0.50731009 -0.86398632 -4.4852293 3.8272853 -521.27112 0 8900 -521.27112 -521.27112 -0.025431543 -0.037036886 -0.024364831 -0.014892912 -521.27112 0 9000 -521.27112 -521.27112 2.2707295e-05 0.00030983049 -0.00043387601 0.0001921674 -521.27112 0 9100 -521.27112 -521.27112 4.1390633e-05 1.824165e-05 5.232474e-05 5.3605509e-05 -521.27112 0 9200 -521.27112 -521.27112 8.9495385e-07 5.9985876e-06 -3.6871632e-06 3.734371e-07 -521.27112 0 9249 -521.27112 -521.27112 3.8627561e-08 3.8269996e-08 3.9669717e-08 3.7942968e-08 -521.27112 0 Loop time of 0.437505 on 1 procs for 436 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 = -521.271124751 -521.271124882 -521.271124882 Force two-norm initial, final = 0.00475355 5.79139e-11 Force max component initial, final = 0.00335158 2.96431e-11 Final line search alpha, max atom move = 1 2.96431e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38707 | 0.38707 | 0.38707 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 2.80 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.09 Other | | 0.03773 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9249 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 9249 -521.27112 -521.27112 -0.52649093 -0.84955173 -4.5736804 3.8437593 -521.27112 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9249 -521.27112 -521.27112 -0.52649093 -0.84955173 -4.5736804 3.8437593 -521.27112 0 9300 -521.27112 -521.27112 0.1539824 0.054226824 0.084852853 0.32286751 -521.27112 0 9400 -521.27112 -521.27112 0.015150656 0.015263406 0.031900638 -0.0017120774 -521.27112 0 9500 -521.27112 -521.27112 0.00049033811 0.00026510217 0.00037321945 0.00083269272 -521.27112 0 9600 -521.27112 -521.27112 0.0010572539 0.0010885184 0.00096694263 0.0011163007 -521.27112 0 9700 -521.27112 -521.27112 1.3379385e-06 1.0359247e-06 1.4975746e-06 1.4803162e-06 -521.27112 0 9779 -521.27112 -521.27112 -1.290716e-08 -2.2056116e-08 2.1267611e-09 -1.8792125e-08 -521.27112 0 Loop time of 0.560615 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 = -521.271122859 -521.271122991 -521.271122991 Force two-norm initial, final = 0.00480987 2.69667e-11 Force max component initial, final = 0.00341767 1.64814e-11 Final line search alpha, max atom move = 1 1.64814e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49472 | 0.49472 | 0.49472 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 2.79 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04961 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9779 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 9779 -521.27113 -521.27113 -0.5457387 -0.83532974 -4.6614035 3.8595171 -521.27113 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9779 -521.27113 -521.27113 -0.5457387 -0.83532974 -4.6614035 3.8595171 -521.27113 0 9800 -521.27113 -521.27113 0.15499884 0.19579243 0.22999053 0.039213556 -521.27113 0 9900 -521.27113 -521.27113 0.0022432627 0.0038116301 0.0064874972 -0.0035693391 -521.27113 0 9908 -521.27113 -521.27113 0.0017362827 0.0003772223 -0.00069449021 0.005526116 -521.27113 0 Loop time of 0.128439 on 1 procs for 129 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 = -521.271126948 -521.271127082 -521.271127082 Force two-norm initial, final = 0.00486581 4.38109e-06 Force max component initial, final = 0.00348322 4.12936e-06 Final line search alpha, max atom move = 1 4.12936e-06 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11357 | 0.11357 | 0.11357 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035963 | 0.0035963 | 0.0035963 | 0.0 | 2.80 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.10 Other | | 0.01111 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9908 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 9908 -521.27112 -521.27112 0.2774748 0.41657468 2.3405566 -1.9247069 -521.27112 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9908 -521.27112 -521.27112 0.2774748 0.41657468 2.3405566 -1.9247069 -521.27112 0 10000 -521.27112 -521.27112 0.00015153058 -0.0060814855 -0.0004361585 0.0069722358 -521.27112 0 Loop time of 0.0960481 on 1 procs for 92 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271124254 -521.271124288 -521.271124288 Force two-norm initial, final = 0.00243625 1.01138e-05 Force max component initial, final = 0.00174897 5.20998e-06 Final line search alpha, max atom move = 1 5.20998e-06 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084872 | 0.084872 | 0.084872 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026765 | 0.0026765 | 0.0026765 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.09 Other | | 0.008418 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 -521.27112 -521.27112 0.27095128 0.41336236 2.3189478 -1.9194563 -521.27112 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10000 -521.27112 -521.27112 0.27095128 0.41336236 2.3189478 -1.9194563 -521.27112 0 10100 -521.27112 -521.27112 0.00080616714 -0.0079439491 0.0026115485 0.007750902 -521.27112 0 10200 -521.27112 -521.27112 0.0004454647 0.00058430937 0.00032303654 0.00042904819 -521.27112 0 10300 -521.27112 -521.27112 2.0627384e-05 -9.6889141e-05 0.0002155816 -5.6810305e-05 -521.27112 0 10400 -521.27112 -521.27112 1.5761098e-07 1.8733916e-07 1.6788967e-07 1.1760411e-07 -521.27112 0 10442 -521.27112 -521.27112 5.7455355e-09 8.4313995e-09 2.7126859e-09 6.0925209e-09 -521.27112 0 Loop time of 0.458543 on 1 procs for 442 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 = -521.271122958 -521.271122991 -521.271122991 Force two-norm initial, final = 0.00242122 1.21787e-11 Force max component initial, final = 0.00173283 6.30033e-12 Final line search alpha, max atom move = 1 6.30033e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40489 | 0.40489 | 0.40489 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.81 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.04029 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10442 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 10442 -521.27112 -521.27112 0.26599009 0.42303987 2.297461 -1.9225306 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10442 -521.27112 -521.27112 0.26599009 0.42303987 2.297461 -1.9225306 -521.27112 0 10500 -521.27112 -521.27112 -0.0060508701 -0.010684193 0.0062437678 -0.013712185 -521.27112 0 10600 -521.27112 -521.27112 -0.0051343781 -0.0075340053 0.0047751014 -0.01264423 -521.27112 0 10700 -521.27112 -521.27112 6.1883559e-05 4.1054316e-05 6.6247572e-05 7.834879e-05 -521.27112 0 10800 -521.27112 -521.27112 -3.1257739e-08 -7.7511203e-10 -7.5881282e-08 -1.7116822e-08 -521.27112 0 10871 -521.27112 -521.27112 3.704048e-08 2.0971095e-08 -1.1527778e-07 2.0542813e-07 -521.27112 0 Loop time of 0.446814 on 1 procs for 429 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 = -521.271123157 -521.27112319 -521.27112319 Force two-norm initial, final = 0.00241121 1.77257e-10 Force max component initial, final = 0.00171677 1.53506e-10 Final line search alpha, max atom move = 1 1.53506e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39443 | 0.39443 | 0.39443 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01266 | 0.01266 | 0.01266 | 0.0 | 2.83 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.10 Other | | 0.03919 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10871 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 10871 -521.27112 -521.27112 -0.13231009 -0.21195501 -1.1460846 0.96110931 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -521.27112 -521.27112 -0.13231009 -0.21195501 -1.1460846 0.96110931 -521.27112 0 10900 -521.27112 -521.27112 -0.004959571 -0.00062403915 0.017042854 -0.031297527 -521.27112 0 11000 -521.27112 -521.27112 -3.2788723e-05 4.9860535e-05 -3.1570082e-05 -0.00011665662 -521.27112 0 11100 -521.27112 -521.27112 6.6668681e-07 -5.3667914e-07 1.928647e-06 6.0809261e-07 -521.27112 0 11200 -521.27112 -521.27112 5.9835048e-08 4.766105e-08 6.2845774e-08 6.8998318e-08 -521.27112 0 11226 -521.27112 -521.27112 -1.3362047e-08 -1.7457233e-08 -3.4859635e-09 -1.9142945e-08 -521.27112 0 Loop time of 0.386164 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271122895 -521.271122904 -521.271122904 Force two-norm initial, final = 0.00120404 2.07927e-11 Force max component initial, final = 0.000856408 1.43045e-11 Final line search alpha, max atom move = 1 1.43045e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34039 | 0.34039 | 0.34039 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.82 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.10 Other | | 0.03443 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11226 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 11226 -521.27112 -521.27112 -0.13348556 -0.21101365 -1.151566 0.96212294 -521.27112 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: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11226 -521.27112 -521.27112 -0.13348556 -0.21101365 -1.151566 0.96212294 -521.27112 0 11276 -521.27112 -521.27112 -0.00013326377 0.0046507297 0.0036183623 -0.0086688833 -521.27112 0 Loop time of 0.0539401 on 1 procs for 50 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 = -521.271122983 -521.271122991 -521.271122991 Force two-norm initial, final = 0.00120754 9.68199e-06 Force max component initial, final = 0.000860504 6.47779e-06 Final line search alpha, max atom move = 1 6.47779e-06 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04759 | 0.04759 | 0.04759 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.09 Other | | 0.004722 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4547 ave 4547 max 4547 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11276 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 11276 -521.27112 -521.27112 0.066780205 0.1100476 0.58006338 -0.48977036 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11276 -521.27112 -521.27112 0.066780205 0.1100476 0.58006338 -0.48977036 -521.27112 0 11300 -521.27112 -521.27112 0.00039317416 -0.0080794327 -0.00088319787 0.010142153 -521.27112 0 11327 -521.27112 -521.27112 -0.00017427074 -0.00093741661 0.0002304916 0.0001841128 -521.27112 0 Loop time of 0.0461938 on 1 procs for 51 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 = -521.271122899 -521.271122901 -521.271122901 Force two-norm initial, final = 0.000610436 9.97274e-07 Force max component initial, final = 0.00043345 7.00481e-07 Final line search alpha, max atom move = 1 7.00481e-07 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041154 | 0.041154 | 0.041154 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 2.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.08 Other | | 0.003695 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11327 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 11327 -521.27112 -521.27112 0.066444546 0.10469453 0.57530449 -0.48066538 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11327 -521.27112 -521.27112 0.066444546 0.10469453 0.57530449 -0.48066538 -521.27112 0 11400 -521.27112 -521.27112 -0.00025045575 -0.00023270996 -0.00021247952 -0.00030617778 -521.27112 0 11500 -521.27112 -521.27112 -3.6407177e-07 -4.2991469e-07 -4.9889263e-07 -1.63408e-07 -521.27112 0 11600 -521.27112 -521.27112 -2.2744029e-09 -1.4603245e-08 1.582229e-08 -8.0422533e-09 -521.27112 0 11615 -521.27112 -521.27112 1.5419654e-08 1.0381939e-08 2.1819192e-08 1.405783e-08 -521.27112 0 Loop time of 0.296384 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.271122902 -521.271122904 -521.271122904 Force two-norm initial, final = 0.00060325 2.26494e-11 Force max component initial, final = 0.000429894 1.63043e-11 Final line search alpha, max atom move = 1 1.63043e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26189 | 0.26189 | 0.26189 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082917 | 0.0082917 | 0.0082917 | 0.0 | 2.80 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.11 Other | | 0.02581 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11615 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 11615 -521.27112 -521.27112 -0.033265761 -0.052841811 -0.28737147 0.240416 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11615 -521.27112 -521.27112 -0.033265761 -0.052841811 -0.28737147 0.240416 -521.27112 0 11700 -521.27112 -521.27112 0.00011837166 0.00011983927 0.00013378733 0.00010148838 -521.27112 0 11800 -521.27112 -521.27112 -9.2767141e-09 6.3576371e-08 -1.0655778e-07 1.5151269e-08 -521.27112 0 11806 -521.27112 -521.27112 3.3518405e-11 1.053911e-07 -1.8611169e-07 8.0821145e-08 -521.27112 0 Loop time of 0.197869 on 1 procs for 191 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 = -521.27112289 -521.271122891 -521.271122891 Force two-norm initial, final = 0.000301546 1.79351e-10 Force max component initial, final = 0.000214737 1.39071e-10 Final line search alpha, max atom move = 1 1.39071e-10 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17494 | 0.17494 | 0.17494 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 2.78 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.10 Other | | 0.01719 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11806 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 11806 -521.27112 -521.27112 -0.033340735 -0.052785374 -0.28771454 0.24047771 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11806 -521.27112 -521.27112 -0.033340735 -0.052785374 -0.28771454 0.24047771 -521.27112 0 11900 -521.27112 -521.27112 0.00043639949 0.00010760727 0.00059493349 0.0006066577 -521.27112 0 12000 -521.27112 -521.27112 -3.9594297e-08 -2.4138993e-07 4.6334066e-07 -3.4073362e-07 -521.27112 0 12060 -521.27112 -521.27112 -2.1462599e-08 -4.8882891e-08 7.4975866e-09 -2.3002493e-08 -521.27112 0 Loop time of 0.250608 on 1 procs for 254 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 = -521.2711229 -521.271122901 -521.271122901 Force two-norm initial, final = 0.000301765 4.15898e-11 Force max component initial, final = 0.000214994 3.65276e-11 Final line search alpha, max atom move = 1 3.65276e-11 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22189 | 0.22189 | 0.22189 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070465 | 0.0070465 | 0.0070465 | 0.0 | 2.81 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.09 Other | | 0.0214 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12060 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 12060 -521.27112 -521.27112 0.016681092 0.0263859 0.14389854 -0.12024116 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12060 -521.27112 -521.27112 0.016681092 0.0263859 0.14389854 -0.12024116 -521.27112 0 12100 -521.27112 -521.27112 6.4789354e-05 0.00015878511 0.00016989309 -0.00013431014 -521.27112 0 12200 -521.27112 -521.27112 -2.9267512e-08 -2.5760196e-08 -8.0389201e-09 -5.4003419e-08 -521.27112 0 12221 -521.27112 -521.27112 -9.7954977e-09 -1.8249251e-08 -4.1054665e-08 2.9917423e-08 -521.27112 0 Loop time of 0.166546 on 1 procs for 161 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 = -521.271122893 -521.271122893 -521.271122893 Force two-norm initial, final = 0.000150907 4.12132e-11 Force max component initial, final = 0.000107528 3.0678e-11 Final line search alpha, max atom move = 1 3.0678e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14724 | 0.14724 | 0.14724 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046568 | 0.0046568 | 0.0046568 | 0.0 | 2.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.08 Other | | 0.01447 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12221 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 12221 -521.27112 -521.27112 0.016662619 0.026400593 0.14381284 -0.12022557 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12221 -521.27112 -521.27112 0.016662619 0.026400593 0.14381284 -0.12022557 -521.27112 0 12300 -521.27112 -521.27112 -1.3869997e-07 -3.3649673e-06 2.2757687e-08 2.9261097e-06 -521.27112 0 12388 -521.27112 -521.27112 2.794889e-08 2.4248988e-08 4.0682855e-08 1.8914827e-08 -521.27112 0 Loop time of 0.182709 on 1 procs for 167 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 = -521.27112289 -521.271122891 -521.271122891 Force two-norm initial, final = 0.000150852 4.4406e-11 Force max component initial, final = 0.000107464 3.04001e-11 Final line search alpha, max atom move = 1 3.04001e-11 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16097 | 0.16097 | 0.16097 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051539 | 0.0051539 | 0.0051539 | 0.0 | 2.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.09 Other | | 0.01639 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12388 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 12388 -521.27112 -521.27112 0.016643539 0.026413885 0.14372713 -0.1202104 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12388 -521.27112 -521.27112 0.016643539 0.026413885 0.14372713 -0.1202104 -521.27112 0 12400 -521.27112 -521.27112 0.00046557274 -0.00013312337 0.0032149687 -0.0016851271 -521.27112 0 12500 -521.27112 -521.27112 5.7086249e-07 -9.3285346e-06 9.9463367e-06 1.0947854e-06 -521.27112 0 12572 -521.27112 -521.27112 -3.574319e-08 -5.1825134e-08 -3.9823774e-08 -1.5580661e-08 -521.27112 0 Loop time of 0.205054 on 1 procs for 184 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 = -521.271122894 -521.271122894 -521.271122894 Force two-norm initial, final = 0.000150798 6.08428e-11 Force max component initial, final = 0.0001074 3.87262e-11 Final line search alpha, max atom move = 1 3.87262e-11 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18103 | 0.18103 | 0.18103 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057137 | 0.0057137 | 0.0057137 | 0.0 | 2.79 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.10 Other | | 0.01808 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12572 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 12572 -521.27112 -521.27112 -0.0083191357 -0.013208745 -0.07185325 0.060104588 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12572 -521.27112 -521.27112 -0.0083191357 -0.013208745 -0.07185325 0.060104588 -521.27112 0 12600 -521.27112 -521.27112 -0.00093803927 -0.0038178269 0.002218005 -0.0012142959 -521.27112 0 12700 -521.27112 -521.27112 -5.88511e-09 -8.5003598e-09 7.9030479e-09 -1.7058018e-08 -521.27112 0 12746 -521.27112 -521.27112 -3.5583022e-08 -3.7209021e-08 -5.3936206e-08 -1.5603838e-08 -521.27112 0 Loop time of 0.163481 on 1 procs for 174 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 = -521.271122892 -521.271122892 -521.271122892 Force two-norm initial, final = 7.53927e-05 5.26748e-11 Force max component initial, final = 5.36921e-05 4.03037e-11 Final line search alpha, max atom move = 1 4.03037e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14511 | 0.14511 | 0.14511 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045342 | 0.0045342 | 0.0045342 | 0.0 | 2.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.08 Other | | 0.01367 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12746 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 12746 -521.27112 -521.27112 -0.0083237022 -0.013204951 -0.071874674 0.060108518 -521.27112 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: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12746 -521.27112 -521.27112 -0.0083237022 -0.013204951 -0.071874674 0.060108518 -521.27112 0 12800 -521.27112 -521.27112 -0.00013115094 -0.00014585373 -0.00012059266 -0.00012700642 -521.27112 0 12900 -521.27112 -521.27112 1.7409346e-08 2.3865427e-08 8.4238597e-09 1.9938752e-08 -521.27112 0 12907 -521.27112 -521.27112 2.3048493e-08 2.3543494e-08 2.4523447e-08 2.1078537e-08 -521.27112 0 Loop time of 0.165007 on 1 procs for 161 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 = -521.271122891 -521.271122891 -521.271122891 Force two-norm initial, final = 7.54064e-05 3.23574e-11 Force max component initial, final = 5.37081e-05 1.83251e-11 Final line search alpha, max atom move = 1 1.83251e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14597 | 0.14597 | 0.14597 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046129 | 0.0046129 | 0.0046129 | 0.0 | 2.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.11 Other | | 0.01421 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540 ave 4540 max 4540 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 = 0 Dangerous builds = 0 Total wall time: 0:00:13 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (4.22839 2.44126 115.61) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63785 4.88252 5.97984 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, 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 -520.92192 -520.92192 5889.5969 61.59859 61.59859 17545.594 -520.92192 0 100 -521.69855 -521.69855 -59.630533 -102.81425 -102.8141 26.736745 -521.69855 0 200 -521.7053 -521.7053 3.0223258 50.172743 -106.83977 65.734009 -521.7053 0 300 -521.70584 -521.70584 -46.991891 -46.338317 -96.522255 1.8848993 -521.70584 0 400 -521.70595 -521.70595 9.3865887 13.143168 -3.3940294 18.410627 -521.70595 0 500 -521.70595 -521.70595 -0.75206554 -10.645831 3.0584553 5.3311791 -521.70595 0 600 -521.70595 -521.70595 -0.0066622376 -0.0047140672 -0.0075592163 -0.0077134293 -521.70595 0 700 -521.70595 -521.70595 -0.0085395618 -0.01446559 -0.0064040756 -0.0047490204 -521.70595 0 800 -521.91447 -521.91447 -4806.3611 -3626.1187 -4109.1889 -6683.7756 -521.91447 0 900 -522.00758 -522.00758 -656.68844 -216.36906 -1923.582 169.88578 -522.00758 0 1000 -522.03493 -522.03493 -715.61789 -664.21782 -1058.736 -423.89986 -522.03493 0 1100 -522.04474 -522.04474 -67.194433 -94.115541 -40.85123 -66.616528 -522.04474 0 1200 -522.05357 -522.05357 -40.535522 -54.028796 -43.614852 -23.962918 -522.05357 0 1300 -522.06804 -522.06804 41.12063 23.654122 92.225131 7.4826355 -522.06804 0 1400 -522.07016 -522.07016 -41.151622 -46.302565 -73.477748 -3.6745518 -522.07016 0 1500 -522.07083 -522.07083 -141.62443 -71.506133 -241.39228 -111.97489 -522.07083 0 1600 -522.07131 -522.07131 1.49505 -19.205799 11.063539 12.62741 -522.07131 0 1700 -522.07152 -522.07152 -12.952209 -16.31654 -4.2473509 -18.292737 -522.07152 0 1800 -522.072 -522.072 -0.42711755 -0.78588467 0.040931294 -0.53639929 -522.072 0 1900 -522.072 -522.072 0.98420678 2.18354 1.2021519 -0.43307164 -522.072 0 2000 -522.07201 -522.07201 -1.4673232 -1.9593638 -0.71777426 -1.7248316 -522.07201 0 2100 -522.07201 -522.07201 -2.0999848 -2.6386355 -0.94840008 -2.7129189 -522.07201 0 2200 -522.07201 -522.07201 -6.4346498 -0.78631683 -9.286417 -9.2312155 -522.07201 0 2300 -522.07201 -522.07201 -0.7233668 0.0015649099 -1.5746774 -0.59698793 -522.07201 0 2400 -522.07201 -522.07201 -1.4851029 -1.9666941 0.15730191 -2.6459166 -522.07201 0 2500 -522.07201 -522.07201 2.1228273 1.1995782 3.0101966 2.158707 -522.07201 0 2600 -522.07201 -522.07201 -0.85172361 0.64576876 -0.053968842 -3.1469707 -522.07201 0 2700 -522.07201 -522.07201 -0.0013089237 -0.030185763 0.060757584 -0.034498592 -522.07201 0 2800 -522.07201 -522.07201 0.013876867 0.018392942 0.01608309 0.0071545694 -522.07201 0 2900 -522.07201 -522.07201 -5.0243715e-06 -5.6622122e-05 3.1600028e-05 9.9489794e-06 -522.07201 0 2966 -522.07201 -522.07201 -3.3707304e-06 -6.0867858e-06 -2.4785288e-06 -1.5468767e-06 -522.07201 0 Loop time of 3.37444 on 1 procs for 2966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.921921317 -522.072010496 -522.072010496 Force two-norm initial, final = 14.6151 1.62447e-08 Force max component initial, final = 13.069 4.53656e-09 Final line search alpha, max atom move = 1 4.53656e-09 Iterations, force evaluations = 2966 5931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5269 | 2.5269 | 2.5269 | 0.0 | 74.88 Neigh | 0.45535 | 0.45535 | 0.45535 | 0.0 | 13.49 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 3.52 Output | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2727 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 961 Dangerous builds = 612 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2966 -521.80423 -521.80423 2250.2286 2828.464 181.36551 3740.8562 -521.80423 0 3000 -521.82687 -521.82687 -32.433674 -41.174396 -68.880632 12.754004 -521.82687 0 3100 -521.82983 -521.82983 -20.213033 -32.332086 -10.069554 -18.237459 -521.82983 0 3200 -521.82994 -521.82994 -8.5577338 0.78613417 -1.737226 -24.72211 -521.82994 0 3300 -521.82998 -521.82998 -0.022815058 2.1044546 1.2881632 -3.461063 -521.82998 0 3400 -521.82999 -521.82999 1.0509976 2.2515611 1.021578 -0.12014627 -521.82999 0 3500 -521.82999 -521.82999 0.80831653 1.1248685 0.59360432 0.70647673 -521.82999 0 3600 -521.82999 -521.82999 0.42697188 0.41226168 0.57330536 0.2953486 -521.82999 0 3700 -521.82999 -521.82999 0.30347084 0.45052521 0.32700499 0.13288234 -521.82999 0 3800 -521.82999 -521.82999 -0.7217355 -1.1829299 -1.0718041 0.089527424 -521.82999 0 3900 -521.82999 -521.82999 -0.26290772 -0.26523707 -0.39390489 -0.12958121 -521.82999 0 4000 -521.82999 -521.82999 -0.50646161 -0.18888356 -0.51414953 -0.81635174 -521.82999 0 4100 -521.82999 -521.82999 0.40363402 0.23219464 0.52147463 0.45723278 -521.82999 0 4200 -521.82999 -521.82999 0.98613354 1.3094027 1.1170259 0.53197196 -521.82999 0 4300 -521.82999 -521.82999 0.22678702 0.3138221 0.62396352 -0.25742457 -521.82999 0 4400 -521.82999 -521.82999 0.27738696 0.25608097 0.27884341 0.29723649 -521.82999 0 4500 -521.82999 -521.82999 -0.27104903 -0.31791486 -0.23191682 -0.26331542 -521.82999 0 4545 -521.82999 -521.82999 0.06384503 0.066293096 0.070263698 0.054978296 -521.82999 0 Loop time of 1.65672 on 1 procs for 1579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.80423456 -521.829989091 -521.829989091 Force two-norm initial, final = 3.53255 8.55923e-05 Force max component initial, final = 2.78692 5.24182e-05 Final line search alpha, max atom move = 1 5.24182e-05 Iterations, force evaluations = 1579 3158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 81.09 Neigh | 0.11823 | 0.11823 | 0.11823 | 0.0 | 7.14 Comm | 0.05278 | 0.05278 | 0.05278 | 0.0 | 3.19 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1419 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4535 ave 4535 max 4535 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 = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4545 -521.29548 -521.29548 4546.4843 2994.6808 3029.8141 7614.9581 -521.29548 0 4600 -521.37053 -521.37053 419.14268 365.75442 596.27254 295.40108 -521.37053 0 4700 -521.3729 -521.3729 -8.0574697 -6.1541023 -10.565767 -7.4525398 -521.3729 0 4800 -521.37293 -521.37293 -2.9342682 -14.275668 4.5457104 0.92715288 -521.37293 0 4900 -521.37293 -521.37293 -0.3806609 -0.36980986 -0.44056695 -0.33160589 -521.37293 0 5000 -521.37293 -521.37293 -0.10451365 -0.092715529 -0.25186623 0.031040811 -521.37293 0 5100 -521.37293 -521.37293 -0.035964474 -0.040987126 -0.067510546 0.00060425058 -521.37293 0 5140 -521.37293 -521.37293 -0.076345358 0.084997917 -0.070752932 -0.24328106 -521.37293 0 Loop time of 0.693319 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 = -521.29548041 -521.37292809 -521.37292809 Force two-norm initial, final = 6.54392 0.000206176 Force max component initial, final = 5.67758 0.000181282 Final line search alpha, max atom move = 1 0.000181282 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 79.48 Neigh | 0.066087 | 0.066087 | 0.066087 | 0.0 | 9.53 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 3.14 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.05372 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536 ave 4536 max 4536 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 = 144 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 : 5140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5140 -521.01222 -521.01222 2993.0411 1992.1208 2731.5193 4255.4833 -521.01222 0 5200 -521.08103 -521.08103 85.163019 109.94122 98.030784 47.517057 -521.08103 0 5300 -521.08218 -521.08218 -3.3194088 -5.3293172 -0.99669198 -3.6322172 -521.08218 0 5400 -521.08218 -521.08218 1.5634996 3.8219482 0.034688552 0.83386213 -521.08218 0 5500 -521.08218 -521.08218 -2.6377403e-05 0.0010356665 0.00054096744 -0.0016557661 -521.08218 0 5546 -521.08218 -521.08218 6.0505835e-06 -2.0154369e-05 1.4487549e-05 2.3818571e-05 -521.08218 0 Loop time of 0.504534 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.012217701 -521.082184151 -521.082184151 Force two-norm initial, final = 4.19328 2.57878e-08 Force max component initial, final = 3.17877 1.77984e-08 Final line search alpha, max atom move = 1 1.77984e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38533 | 0.38533 | 0.38533 | 0.0 | 76.37 Neigh | 0.064039 | 0.064039 | 0.064039 | 0.0 | 12.69 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.09 Other | | 0.03834 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 129 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5546 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 5546 -521.08213 -521.08213 -1.7155385 -1.7519154 -0.19409983 -3.2006002 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -521.08213 -521.08213 -1.7155385 -1.7519154 -0.19409983 -3.2006002 -521.08213 0 5600 -521.08213 -521.08213 -0.12316024 0.077431545 -0.35192626 -0.094986006 -521.08213 0 5700 -521.08213 -521.08213 -0.12775105 -0.11388051 -0.39060911 0.12123645 -521.08213 0 5800 -521.08213 -521.08213 -0.049762758 -0.17913225 0.1805189 -0.15067492 -521.08213 0 5900 -521.08213 -521.08213 -0.13052189 -0.15270907 -0.096446308 -0.14241031 -521.08213 0 6000 -521.08213 -521.08213 -0.0009801188 -0.00095232761 -0.00093857107 -0.0010494577 -521.08213 0 6100 -521.08213 -521.08213 -4.6111474e-07 -3.880349e-07 -5.0613397e-07 -4.8917536e-07 -521.08213 0 6200 -521.08213 -521.08213 2.3736456e-07 7.8436539e-07 -3.7279657e-08 -3.4992036e-08 -521.08213 0 6299 -521.08213 -521.08213 6.3741658e-08 2.0874118e-08 1.0515164e-07 6.5199221e-08 -521.08213 0 Loop time of 0.765705 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082131077 -521.082131405 -521.082131405 Force two-norm initial, final = 0.00353153 9.51535e-11 Force max component initial, final = 0.00239358 7.86379e-11 Final line search alpha, max atom move = 1 7.86379e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67883 | 0.67883 | 0.67883 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 2.69 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06542 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6299 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 6299 -521.08213 -521.08213 -2.4852469 -1.9043917 -1.0686989 -4.4826501 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6299 -521.08213 -521.08213 -2.4852469 -1.9043917 -1.0686989 -4.4826501 -521.08213 0 6300 -521.08213 -521.08213 1.7226345 2.1340113 2.6220963 0.41179606 -521.08213 0 6400 -521.08213 -521.08213 -0.019683901 0.14863097 -0.27767937 0.069996699 -521.08213 0 6445 -521.08213 -521.08213 0.19006321 0.12639305 0.15347746 0.29031912 -521.08213 0 Loop time of 0.162882 on 1 procs for 146 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 = -521.082131272 -521.082131618 -521.082131618 Force two-norm initial, final = 0.00437037 0.000263832 Force max component initial, final = 0.00335236 0.000217116 Final line search alpha, max atom move = 1 0.000217116 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14362 | 0.14362 | 0.14362 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 2.72 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.09 Other | | 0.01465 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6445 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 6445 -521.08212 -521.08212 1.5278411 1.0961069 0.79799036 2.6894261 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6445 -521.08212 -521.08212 1.5278411 1.0961069 0.79799036 2.6894261 -521.08212 0 6500 -521.08212 -521.08212 0.0053746015 -0.015660833 -0.012638929 0.044423567 -521.08212 0 6600 -521.08212 -521.08212 -0.00023411609 0.00045829618 0.00061471253 -0.001775357 -521.08212 0 6700 -521.08212 -521.08212 -4.7260416e-07 -4.4648837e-07 4.9282201e-08 -1.0206063e-06 -521.08212 0 6800 -521.08212 -521.08212 -7.7728654e-08 5.2142897e-08 -1.0949336e-07 -1.758355e-07 -521.08212 0 6831 -521.08212 -521.08212 -4.8597072e-09 -6.264522e-09 -4.352304e-09 -3.9622956e-09 -521.08212 0 Loop time of 0.40095 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082124816 -521.082124906 -521.082124906 Force two-norm initial, final = 0.00252753 1.76626e-11 Force max component initial, final = 0.00201129 5.45361e-12 Final line search alpha, max atom move = 1 5.45361e-12 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35519 | 0.35519 | 0.35519 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010846 | 0.010846 | 0.010846 | 0.0 | 2.71 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.10 Other | | 0.03444 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6831 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 6831 -521.08213 -521.08213 1.1438611 0.92955422 0.42493131 2.0770978 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6831 -521.08213 -521.08213 1.1438611 0.92955422 0.42493131 2.0770978 -521.08213 0 6900 -521.08213 -521.08213 0.018043456 0.0055152376 0.02776902 0.020846109 -521.08213 0 7000 -521.08213 -521.08213 3.9552143e-05 -0.0033923157 0.0045932539 -0.0010822818 -521.08213 0 7100 -521.08213 -521.08213 -1.3749109e-05 0.00023909776 0.00051832611 -0.0007986712 -521.08213 0 7200 -521.08213 -521.08213 -6.0499329e-07 1.8858431e-05 -2.0483276e-05 -1.9013469e-07 -521.08213 0 7300 -521.08213 -521.08213 -2.0168398e-08 7.6756686e-09 -3.2576866e-08 -3.5603998e-08 -521.08213 0 7338 -521.08213 -521.08213 -3.5202765e-08 -1.6329437e-08 -3.7834668e-08 -5.144419e-08 -521.08213 0 Loop time of 0.546834 on 1 procs for 507 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 = -521.08213132 -521.082131405 -521.082131405 Force two-norm initial, final = 0.0020685 5.07863e-11 Force max component initial, final = 0.00155336 3.84726e-11 Final line search alpha, max atom move = 1 3.84726e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 2.69 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04767 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7338 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 7338 -521.08213 -521.08213 -0.54835013 -0.46070228 -0.18507383 -0.99927429 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7338 -521.08213 -521.08213 -0.54835013 -0.46070228 -0.18507383 -0.99927429 -521.08213 0 7400 -521.08213 -521.08213 0.0015190768 -0.05759256 0.0088412437 0.053308546 -521.08213 0 7409 -521.08213 -521.08213 0.0015893595 -0.04596181 0.039929945 0.010799944 -521.08213 0 Loop time of 0.0766289 on 1 procs for 71 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 = -521.082126481 -521.082126503 -521.082126503 Force two-norm initial, final = 0.0010075 4.76499e-05 Force max component initial, final = 0.00074731 3.43726e-05 Final line search alpha, max atom move = 1 3.43726e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067801 | 0.067801 | 0.067801 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020304 | 0.0020304 | 0.0020304 | 0.0 | 2.65 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.09 Other | | 0.006708 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7409 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 7409 -521.08212 -521.08212 -0.59483499 -0.51612887 -0.19972259 -1.0686535 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7409 -521.08212 -521.08212 -0.59483499 -0.51612887 -0.19972259 -1.0686535 -521.08212 0 7500 -521.08212 -521.08212 0.019536464 0.019372743 0.017468044 0.021768606 -521.08212 0 7600 -521.08212 -521.08212 -2.7558729e-06 -6.0399914e-06 1.1989226e-07 -2.3475197e-06 -521.08212 0 7700 -521.08212 -521.08212 1.1993137e-09 1.9505272e-07 -1.7815463e-07 -1.3300145e-08 -521.08212 0 7743 -521.08212 -521.08212 1.7313715e-07 1.1164686e-07 2.4643897e-07 1.6132563e-07 -521.08212 0 Loop time of 0.350669 on 1 procs for 334 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 = -521.082124885 -521.082124906 -521.082124906 Force two-norm initial, final = 0.00106436 2.36404e-10 Force max component initial, final = 0.000799195 1.843e-10 Final line search alpha, max atom move = 1 1.843e-10 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31026 | 0.31026 | 0.31026 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009465 | 0.009465 | 0.009465 | 0.0 | 2.70 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.11 Other | | 0.03049 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7743 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 7743 -521.08213 -521.08213 -0.64495958 -0.48022935 -0.29460064 -1.1600488 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -521.08213 -521.08213 -0.64495958 -0.48022935 -0.29460064 -1.1600488 -521.08213 0 7800 -521.08213 -521.08213 0.0085714695 -0.032145216 0.080941557 -0.023081933 -521.08213 0 7900 -521.08213 -521.08213 0.00019761954 0.00015531672 -0.00039565296 0.00083319486 -521.08213 0 8000 -521.08213 -521.08213 4.7217615e-07 1.0387657e-06 -1.0337124e-07 4.81134e-07 -521.08213 0 8100 -521.08213 -521.08213 -1.1435175e-07 -3.0437967e-07 6.1982887e-09 -4.4873872e-08 -521.08213 0 8200 -521.08213 -521.08213 -5.4652466e-09 -9.5783443e-09 -1.2623873e-08 5.8064775e-09 -521.08213 0 8226 -521.08213 -521.08213 1.246711e-09 3.7300888e-09 -3.2631635e-10 3.3636041e-10 -521.08213 0 Loop time of 0.497707 on 1 procs for 483 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 = -521.082126591 -521.082126613 -521.082126613 Force two-norm initial, final = 0.00112114 4.03497e-12 Force max component initial, final = 0.000867544 2.78955e-12 Final line search alpha, max atom move = 1 2.78955e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44119 | 0.44119 | 0.44119 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.67 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.04262 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8226 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 8226 -521.08213 -521.08213 0.32843211 0.24122614 0.15421489 0.58985528 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8226 -521.08213 -521.08213 0.32843211 0.24122614 0.15421489 0.58985528 -521.08213 0 8300 -521.08213 -521.08213 0.039803558 0.076753939 0.014023741 0.028632995 -521.08213 0 8400 -521.08213 -521.08213 -0.0096646662 -0.0061171709 -0.008105162 -0.014771666 -521.08213 0 8500 -521.08213 -521.08213 7.5808287e-06 -8.8929799e-05 -4.737968e-08 0.00011171966 -521.08213 0 8600 -521.08213 -521.08213 1.7856239e-06 1.9422705e-06 1.8509299e-06 1.5636714e-06 -521.08213 0 8700 -521.08213 -521.08213 -5.4391705e-09 6.79735e-09 -2.026837e-08 -2.8464913e-09 -521.08213 0 8736 -521.08213 -521.08213 -1.2581098e-09 1.4271001e-09 -7.0664756e-09 1.8650462e-09 -521.08213 0 Loop time of 0.550898 on 1 procs for 510 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 = -521.082125341 -521.082125347 -521.082125347 Force two-norm initial, final = 0.000567831 6.07842e-12 Force max component initial, final = 0.000441124 5.28467e-12 Final line search alpha, max atom move = 1 5.28467e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48704 | 0.48704 | 0.48704 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.66 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.04852 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8736 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 8736 -521.08212 -521.08212 0.31629073 0.23867071 0.14043016 0.56977133 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -521.08212 -521.08212 0.31629073 0.23867071 0.14043016 0.56977133 -521.08212 0 8800 -521.08212 -521.08212 0.020070707 0.025896716 0.019212606 0.015102797 -521.08212 0 8900 -521.08212 -521.08212 0.0017419027 0.0017712491 0.0023831231 0.0010713357 -521.08212 0 9000 -521.08212 -521.08212 2.9649313e-06 -4.9374827e-06 -2.6081426e-06 1.6440419e-05 -521.08212 0 9096 -521.08212 -521.08212 -9.9313778e-08 3.4051983e-07 -2.1224465e-07 -4.2621651e-07 -521.08212 0 Loop time of 0.380114 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082124901 -521.082124906 -521.082124906 Force two-norm initial, final = 0.000553033 4.39937e-10 Force max component initial, final = 0.000426104 3.18747e-10 Final line search alpha, max atom move = 1 3.18747e-10 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33673 | 0.33673 | 0.33673 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 2.69 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.10 Other | | 0.03267 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9096 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 9096 -521.08213 -521.08213 0.30413052 0.23613717 0.12667193 0.54958245 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9096 -521.08213 -521.08213 0.30413052 0.23613717 0.12667193 0.54958245 -521.08213 0 9100 -521.08213 -521.08213 -0.044810327 -0.022437649 -0.27029465 0.15830132 -521.08213 0 9137 -521.08213 -521.08213 -0.014887167 -0.014245206 -0.020904246 -0.0095120475 -521.08213 0 Loop time of 0.037627 on 1 procs for 41 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082125286 -521.082125291 -521.082125291 Force two-norm initial, final = 0.000538442 2.37818e-05 Force max component initial, final = 0.000411006 1.56333e-05 Final line search alpha, max atom move = 1 1.56333e-05 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033543 | 0.033543 | 0.033543 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001045 | 0.001045 | 0.001045 | 0.0 | 2.78 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.002987 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9137 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 9137 -521.08212 -521.08212 -0.16544072 -0.1320128 -0.082500085 -0.28180927 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9137 -521.08212 -521.08212 -0.16544072 -0.1320128 -0.082500085 -0.28180927 -521.08212 0 9200 -521.08212 -521.08212 0.0029060507 0.0044274294 -0.0061828122 0.010473535 -521.08212 0 9300 -521.08212 -521.08212 1.8951416e-06 1.5663292e-06 5.1154821e-06 -9.9638643e-07 -521.08212 0 9400 -521.08212 -521.08212 1.4807649e-08 1.5452015e-08 7.5884483e-09 2.1382484e-08 -521.08212 0 9418 -521.08212 -521.08212 -3.978861e-08 -1.6844979e-08 -5.5010949e-08 -4.7509901e-08 -521.08212 0 Loop time of 0.28655 on 1 procs for 281 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 = -521.082124994 -521.082124996 -521.082124996 Force two-norm initial, final = 0.000279204 5.70747e-11 Force max component initial, final = 0.000210752 4.114e-11 Final line search alpha, max atom move = 1 4.114e-11 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25414 | 0.25414 | 0.25414 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 2.69 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.09 Other | | 0.02437 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9418 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 9418 -521.08212 -521.08212 -0.1536378 -0.11845597 -0.065063943 -0.27739349 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -521.08212 -521.08212 -0.1536378 -0.11845597 -0.065063943 -0.27739349 -521.08212 0 9500 -521.08212 -521.08212 -0.0013527803 -0.00095786722 -0.0012764652 -0.0018240086 -521.08212 0 9600 -521.08212 -521.08212 -7.5914259e-08 3.1518402e-07 -1.0134302e-06 4.7050336e-07 -521.08212 0 9700 -521.08212 -521.08212 -1.138971e-08 -1.1589128e-08 -1.1516056e-08 -1.1063946e-08 -521.08212 0 9714 -521.08212 -521.08212 -2.053651e-08 1.8470971e-08 -2.1284191e-08 -5.879631e-08 -521.08212 0 Loop time of 0.310146 on 1 procs for 296 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 = -521.082124905 -521.082124906 -521.082124906 Force two-norm initial, final = 0.000271098 4.92568e-11 Force max component initial, final = 0.000207449 4.39709e-11 Final line search alpha, max atom move = 1 4.39709e-11 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27465 | 0.27465 | 0.27465 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083032 | 0.0083032 | 0.0083032 | 0.0 | 2.68 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.10 Other | | 0.02683 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9714 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 9714 -521.08213 -521.08213 -0.15664736 -0.11904462 -0.068470972 -0.28242649 -521.08213 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9714 -521.08213 -521.08213 -0.15664736 -0.11904462 -0.068470972 -0.28242649 -521.08213 0 9800 -521.08213 -521.08213 -0.0019830776 -0.0031958783 -0.0030786703 0.00032531578 -521.08213 0 9900 -521.08213 -521.08213 -1.1106677e-05 -4.1711328e-05 -3.1105354e-06 1.1501833e-05 -521.08213 0 10000 -521.08213 -521.08213 -2.1536176e-07 -3.1907818e-07 -1.8606538e-07 -1.4094173e-07 -521.08213 0 10073 -521.08213 -521.08213 -3.1971809e-09 -1.9602371e-08 -1.3605334e-08 2.3616163e-08 -521.08213 0 Loop time of 0.400321 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082125022 -521.082125023 -521.082125023 Force two-norm initial, final = 0.000274722 2.99916e-11 Force max component initial, final = 0.000211213 1.76614e-11 Final line search alpha, max atom move = 1 1.76614e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35385 | 0.35385 | 0.35385 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010714 | 0.010714 | 0.010714 | 0.0 | 2.68 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.09 Other | | 0.03531 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10073 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 10073 -521.08212 -521.08212 0.078697551 0.05959372 0.034670552 0.14182838 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10073 -521.08212 -521.08212 0.078697551 0.05959372 0.034670552 0.14182838 -521.08212 0 10100 -521.08212 -521.08212 -0.00051674171 -0.014707296 0.029677423 -0.016520353 -521.08212 0 10187 -521.08212 -521.08212 9.9305102e-07 1.7915681e-06 -1.2473773e-06 2.4349623e-06 -521.08212 0 Loop time of 0.110905 on 1 procs for 114 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 = -521.082124939 -521.082124939 -521.082124939 Force two-norm initial, final = 0.000137809 1.66116e-08 Force max component initial, final = 0.000106067 3.34286e-09 Final line search alpha, max atom move = 1 3.34286e-09 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098482 | 0.098482 | 0.098482 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029392 | 0.0029392 | 0.0029392 | 0.0 | 2.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.09 Other | | 0.009361 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10187 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 10187 -521.08212 -521.08212 0.077935566 0.059431373 0.03380173 0.1405736 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10187 -521.08212 -521.08212 0.077935566 0.059431373 0.03380173 0.1405736 -521.08212 0 10200 -521.08212 -521.08212 -0.0035774617 0.045512726 -0.05178626 -0.004458851 -521.08212 0 10300 -521.08212 -521.08212 5.3197524e-05 -1.6053153e-05 0.00023361578 -5.7970054e-05 -521.08212 0 10382 -521.08212 -521.08212 3.469314e-07 -1.718767e-07 1.0442037e-06 1.6846724e-07 -521.08212 0 Loop time of 0.205001 on 1 procs for 195 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 = -521.082124906 -521.082124906 -521.082124906 Force two-norm initial, final = 0.000136895 8.07282e-10 Force max component initial, final = 0.000105128 7.80909e-10 Final line search alpha, max atom move = 1 7.80909e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18159 | 0.18159 | 0.18159 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055089 | 0.0055089 | 0.0055089 | 0.0 | 2.69 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.10 Other | | 0.01767 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10382 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 10382 -521.08212 -521.08212 0.077198948 0.059306477 0.032968579 0.13932179 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10382 -521.08212 -521.08212 0.077198948 0.059306477 0.032968579 0.13932179 -521.08212 0 10400 -521.08212 -521.08212 0.00064129433 -0.0069451122 0.007772487 0.0010965081 -521.08212 0 10429 -521.08212 -521.08212 0.0023640173 0.0031747495 0.0020121701 0.0019051325 -521.08212 0 Loop time of 0.054148 on 1 procs for 47 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 = -521.082124925 -521.082124925 -521.082124925 Force two-norm initial, final = 0.000136001 3.66653e-06 Force max component initial, final = 0.000104192 2.37424e-06 Final line search alpha, max atom move = 1 2.37424e-06 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047851 | 0.047851 | 0.047851 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001452 | 0.001452 | 0.001452 | 0.0 | 2.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.10 Other | | 0.004775 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10429 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 10429 -521.08212 -521.08212 -0.036141519 -0.026460109 -0.014362774 -0.067601673 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10429 -521.08212 -521.08212 -0.036141519 -0.026460109 -0.014362774 -0.067601673 -521.08212 0 10500 -521.08212 -521.08212 1.410171e-06 -1.280182e-05 -1.7695036e-05 3.4727369e-05 -521.08212 0 10589 -521.08212 -521.08212 -1.9703876e-08 5.9479906e-08 -8.8734794e-08 -2.9856741e-08 -521.08212 0 Loop time of 0.160529 on 1 procs for 160 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 = -521.082124909 -521.082124909 -521.082124909 Force two-norm initial, final = 6.57641e-05 8.43029e-11 Force max component initial, final = 5.0556e-05 6.63605e-11 Final line search alpha, max atom move = 1 6.63605e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14254 | 0.14254 | 0.14254 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042796 | 0.0042796 | 0.0042796 | 0.0 | 2.67 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.09 Other | | 0.01354 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10589 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 10589 -521.08212 -521.08212 -0.03869682 -0.029677047 -0.016591878 -0.069821535 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10589 -521.08212 -521.08212 -0.03869682 -0.029677047 -0.016591878 -0.069821535 -521.08212 0 10600 -521.08212 -521.08212 0.00026087733 0.0017263862 0.00043279639 -0.0013765506 -521.08212 0 10700 -521.08212 -521.08212 6.4695504e-06 -2.1423025e-05 6.9985894e-05 -2.9154218e-05 -521.08212 0 10778 -521.08212 -521.08212 -3.8973191e-08 -5.607717e-08 -1.1720014e-08 -4.9122387e-08 -521.08212 0 Loop time of 0.217482 on 1 procs for 189 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 = -521.082124906 -521.082124906 -521.082124906 Force two-norm initial, final = 6.8117e-05 5.87486e-11 Force max component initial, final = 5.22162e-05 4.19374e-11 Final line search alpha, max atom move = 1 4.19374e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19171 | 0.19171 | 0.19171 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005856 | 0.005856 | 0.005856 | 0.0 | 2.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.09 Other | | 0.01967 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10778 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 10778 -521.08212 -521.08212 -0.03887568 -0.029699801 -0.016794841 -0.070132396 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10778 -521.08212 -521.08212 -0.03887568 -0.029699801 -0.016794841 -0.070132396 -521.08212 0 10800 -521.08212 -521.08212 -0.03242411 -0.032680277 -0.045445216 -0.019146836 -521.08212 0 10900 -521.08212 -521.08212 -3.8732676e-06 -3.2700827e-06 -3.0109556e-06 -5.3387646e-06 -521.08212 0 11000 -521.08212 -521.08212 -1.0693251e-08 -2.2153574e-08 -1.3018519e-08 3.09234e-09 -521.08212 0 11045 -521.08212 -521.08212 1.5180494e-07 1.448479e-07 9.8643245e-08 2.1192368e-07 -521.08212 0 Loop time of 0.283851 on 1 procs for 267 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 = -521.082124916 -521.082124916 -521.082124916 Force two-norm initial, final = 6.83364e-05 2.14748e-10 Force max component initial, final = 5.24486e-05 1.58487e-10 Final line search alpha, max atom move = 1 1.58487e-10 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25157 | 0.25157 | 0.25157 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 2.68 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.09 Other | | 0.02436 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11045 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 11045 -521.08212 -521.08212 0.01945932 0.014851355 0.0084224623 0.035104142 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -521.08212 -521.08212 0.01945932 0.014851355 0.0084224623 0.035104142 -521.08212 0 11100 -521.08212 -521.08212 -7.0461117e-06 3.9954269e-05 -7.8444028e-05 1.7351423e-05 -521.08212 0 11200 -521.08212 -521.08212 -1.5198101e-08 -8.5356789e-08 2.7241953e-08 1.2520534e-08 -521.08212 0 11246 -521.08212 -521.08212 2.0537216e-08 1.8235306e-08 2.3957393e-08 1.9418948e-08 -521.08212 0 Loop time of 0.21222 on 1 procs for 201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.08212491 -521.08212491 -521.08212491 Force two-norm initial, final = 3.41947e-05 3.26352e-11 Force max component initial, final = 2.62527e-05 1.79166e-11 Final line search alpha, max atom move = 1 1.79166e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18803 | 0.18803 | 0.18803 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056734 | 0.0056734 | 0.0056734 | 0.0 | 2.67 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.09 Other | | 0.01827 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11246 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 11246 -521.08212 -521.08212 0.019415473 0.014847118 0.0083725608 0.035026739 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11246 -521.08212 -521.08212 0.019415473 0.014847118 0.0083725608 0.035026739 -521.08212 0 11300 -521.08212 -521.08212 0.0018698545 0.0018943277 0.003873109 -0.00015787326 -521.08212 0 11400 -521.08212 -521.08212 -6.2443688e-08 -3.7077721e-08 -7.789647e-08 -7.2356874e-08 -521.08212 0 11445 -521.08212 -521.08212 -2.9466044e-09 3.4217833e-09 -7.3076693e-09 -4.9539271e-09 -521.08212 0 Loop time of 0.200177 on 1 procs for 199 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 = -521.082124906 -521.082124906 -521.082124906 Force two-norm initial, final = 3.41405e-05 2.14506e-11 Force max component initial, final = 2.61948e-05 5.46505e-12 Final line search alpha, max atom move = 1 5.46505e-12 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17754 | 0.17754 | 0.17754 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054307 | 0.0054307 | 0.0054307 | 0.0 | 2.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.09 Other | | 0.01698 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11445 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 11445 -521.08212 -521.08212 0.019371845 0.014843129 0.0083230745 0.034949333 -521.08212 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: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11445 -521.08212 -521.08212 0.019371845 0.014843129 0.0083230745 0.034949333 -521.08212 0 11500 -521.08212 -521.08212 -9.1832858e-06 2.5296364e-05 -8.0612859e-05 2.7766638e-05 -521.08212 0 11600 -521.08212 -521.08212 -2.2599278e-07 -2.5104164e-07 -3.131337e-07 -1.13803e-07 -521.08212 0 11660 -521.08212 -521.08212 -5.2672478e-10 1.5750965e-08 -1.646929e-08 -8.6185011e-10 -521.08212 0 Loop time of 0.219875 on 1 procs for 215 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -521.082124906 -521.082124906 -521.082124906 Force two-norm initial, final = 3.40864e-05 1.95722e-11 Force max component initial, final = 2.61369e-05 1.23166e-11 Final line search alpha, max atom move = 1 1.23166e-11 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19514 | 0.19514 | 0.19514 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058634 | 0.0058634 | 0.0058634 | 0.0 | 2.67 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.09 Other | | 0.01863 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 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 = 0 Dangerous builds = 0 Total wall time: 0:00:12 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 ***********************************************************